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Nora-KhalilNora-Khalil
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Adding in ANL_Brown_pdep_2 as a kinetic library. On March 19th in the slack pfas-rmg channel, Franklin Goldsmith sent me an updated version of ANL_Brown_pdep mech (v1.9). I was previously under the impression that the only update to ANL_Brown_pdep was 4 new reactions (added in commit bc228b6). However, there are actually 70 more new reactions to the mechanism. I am placing these 70 new reactions in a new library called ANL_Brown_pdep_2.
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‎input/kinetics/libraries/ANL_Brown_pdep_2/dictionary.txt‎

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CF2
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1 F u0 p3 c0 {3,S}
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2 F u0 p3 c0 {3,S}
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3 C u0 p1 c0 {1,S} {2,S}
5+
6+
F
7+
multiplicity 2
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1 F u1 p3 c0
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CF3
11+
multiplicity 2
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1 F u0 p3 c0 {4,S}
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2 F u0 p3 c0 {4,S}
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3 F u0 p3 c0 {4,S}
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4 C u1 p0 c0 {1,S} {2,S} {3,S}
16+
17+
CHF2
18+
multiplicity 2
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1 F u0 p3 c0 {3,S}
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2 F u0 p3 c0 {3,S}
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3 C u1 p0 c0 {1,S} {2,S} {4,S}
22+
4 H u0 p0 c0 {3,S}
23+
24+
CHF3
25+
1 F u0 p3 c0 {4,S}
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2 F u0 p3 c0 {4,S}
27+
3 F u0 p3 c0 {4,S}
28+
4 C u0 p0 c0 {1,S} {2,S} {3,S} {5,S}
29+
5 H u0 p0 c0 {4,S}
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31+
H
32+
multiplicity 2
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1 H u1 p0 c0
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35+
HF
36+
1 F u0 p3 c0 {2,S}
37+
2 H u0 p0 c0 {1,S}
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39+
CF4
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1 F u0 p3 c0 {5,S}
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2 F u0 p3 c0 {5,S}
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3 F u0 p3 c0 {5,S}
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4 F u0 p3 c0 {5,S}
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5 C u0 p0 c0 {1,S} {2,S} {3,S} {4,S}
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46+
O
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multiplicity 3
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1 O u2 p2 c0
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50+
CF2O
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1 F u0 p3 c0 {4,S}
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2 F u0 p3 c0 {4,S}
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3 O u0 p2 c0 {4,D}
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4 C u0 p0 c0 {1,S} {2,S} {3,D}
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56+
CF3O
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multiplicity 2
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1 F u0 p3 c0 {5,S}
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2 F u0 p3 c0 {5,S}
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3 F u0 p3 c0 {5,S}
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4 O u1 p2 c0 {5,S}
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5 C u0 p0 c0 {1,S} {2,S} {3,S} {4,S}
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64+
OH
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multiplicity 2
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1 O u1 p2 c0 {2,S}
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2 H u0 p0 c0 {1,S}
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CF3OH
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1 F u0 p3 c0 {5,S}
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2 F u0 p3 c0 {5,S}
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3 F u0 p3 c0 {5,S}
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4 O u0 p2 c0 {5,S} {6,S}
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5 C u0 p0 c0 {1,S} {2,S} {3,S} {4,S}
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6 H u0 p0 c0 {4,S}
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CF2CF2
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1 F u0 p3 c0 {5,S}
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2 F u0 p3 c0 {5,S}
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3 F u0 p3 c0 {6,S}
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4 F u0 p3 c0 {6,S}
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5 C u0 p0 c0 {1,S} {2,S} {6,D}
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6 C u0 p0 c0 {3,S} {4,S} {5,D}
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85+
CF3CF2
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multiplicity 2
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1 F u0 p3 c0 {6,S}
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2 F u0 p3 c0 {6,S}
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3 F u0 p3 c0 {6,S}
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4 F u0 p3 c0 {7,S}
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5 F u0 p3 c0 {7,S}
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6 C u0 p0 c0 {1,S} {2,S} {3,S} {7,S}
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7 C u1 p0 c0 {4,S} {5,S} {6,S}
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95+
C2H5
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multiplicity 2
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1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S}
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2 C u1 p0 c0 {1,S} {6,S} {7,S}
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3 H u0 p0 c0 {1,S}
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4 H u0 p0 c0 {1,S}
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5 H u0 p0 c0 {1,S}
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6 H u0 p0 c0 {2,S}
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7 H u0 p0 c0 {2,S}
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105+
CH3CH2F
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1 F u0 p3 c0 {3,S}
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2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S}
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3 C u0 p0 c0 {1,S} {2,S} {7,S} {8,S}
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4 H u0 p0 c0 {2,S}
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5 H u0 p0 c0 {2,S}
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6 H u0 p0 c0 {2,S}
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7 H u0 p0 c0 {3,S}
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8 H u0 p0 c0 {3,S}
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CH2FCH2
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multiplicity 2
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1 F u0 p3 c0 {2,S}
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2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S}
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3 C u1 p0 c0 {2,S} {6,S} {7,S}
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4 H u0 p0 c0 {2,S}
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5 H u0 p0 c0 {2,S}
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6 H u0 p0 c0 {3,S}
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7 H u0 p0 c0 {3,S}
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CH3CHF
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multiplicity 2
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1 F u0 p3 c0 {3,S}
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2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S}
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3 C u1 p0 c0 {1,S} {2,S} {7,S}
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4 H u0 p0 c0 {2,S}
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5 H u0 p0 c0 {2,S}
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6 H u0 p0 c0 {2,S}
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7 H u0 p0 c0 {3,S}
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CH2F
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multiplicity 2
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1 F u0 p3 c0 {2,S}
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2 C u1 p0 c0 {1,S} {3,S} {4,S}
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3 H u0 p0 c0 {2,S}
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4 H u0 p0 c0 {2,S}
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CH3
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multiplicity 2
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1 C u1 p0 c0 {2,S} {3,S} {4,S}
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2 H u0 p0 c0 {1,S}
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3 H u0 p0 c0 {1,S}
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4 H u0 p0 c0 {1,S}
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C2H4
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1 C u0 p0 c0 {2,D} {3,S} {4,S}
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2 C u0 p0 c0 {1,D} {5,S} {6,S}
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3 H u0 p0 c0 {1,S}
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4 H u0 p0 c0 {1,S}
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5 H u0 p0 c0 {2,S}
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6 H u0 p0 c0 {2,S}
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157+
CH2FCH2F
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1 F u0 p3 c0 {3,S}
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2 F u0 p3 c0 {4,S}
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3 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S}
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4 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S}
162+
5 H u0 p0 c0 {3,S}
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6 H u0 p0 c0 {3,S}
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7 H u0 p0 c0 {4,S}
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8 H u0 p0 c0 {4,S}
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167+
CH2FCHF
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multiplicity 2
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1 F u0 p3 c0 {3,S}
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2 F u0 p3 c0 {4,S}
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3 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S}
172+
4 C u1 p0 c0 {2,S} {3,S} {7,S}
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5 H u0 p0 c0 {3,S}
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6 H u0 p0 c0 {3,S}
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7 H u0 p0 c0 {4,S}
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177+
CH2CHF
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1 F u0 p3 c0 {3,S}
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2 C u0 p0 c0 {3,D} {4,S} {5,S}
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3 C u0 p0 c0 {1,S} {2,D} {6,S}
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4 H u0 p0 c0 {2,S}
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5 H u0 p0 c0 {2,S}
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6 H u0 p0 c0 {3,S}
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185+
CH3CF2
186+
multiplicity 2
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1 F u0 p3 c0 {4,S}
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2 F u0 p3 c0 {4,S}
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3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S}
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4 C u1 p0 c0 {1,S} {2,S} {3,S}
191+
5 H u0 p0 c0 {3,S}
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6 H u0 p0 c0 {3,S}
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7 H u0 p0 c0 {3,S}
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195+
CH3CF3
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1 F u0 p3 c0 {5,S}
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2 F u0 p3 c0 {5,S}
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3 F u0 p3 c0 {5,S}
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4 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S}
200+
5 C u0 p0 c0 {1,S} {2,S} {3,S} {4,S}
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6 H u0 p0 c0 {4,S}
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7 H u0 p0 c0 {4,S}
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8 H u0 p0 c0 {4,S}
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205+
CF3CH2
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multiplicity 2
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1 F u0 p3 c0 {4,S}
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2 F u0 p3 c0 {4,S}
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3 F u0 p3 c0 {4,S}
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4 C u0 p0 c0 {1,S} {2,S} {3,S} {5,S}
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5 C u1 p0 c0 {4,S} {6,S} {7,S}
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6 H u0 p0 c0 {5,S}
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7 H u0 p0 c0 {5,S}
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215+
CH2CF2
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1 F u0 p3 c0 {4,S}
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2 F u0 p3 c0 {4,S}
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3 C u0 p0 c0 {4,D} {5,S} {6,S}
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4 C u0 p0 c0 {1,S} {2,S} {3,D}
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5 H u0 p0 c0 {3,S}
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6 H u0 p0 c0 {3,S}
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223+
CF3CF3
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1 F u0 p3 c0 {7,S}
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2 F u0 p3 c0 {7,S}
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3 F u0 p3 c0 {7,S}
227+
4 F u0 p3 c0 {8,S}
228+
5 F u0 p3 c0 {8,S}
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6 F u0 p3 c0 {8,S}
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7 C u0 p0 c0 {1,S} {2,S} {3,S} {8,S}
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8 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S}
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233+
C3F7
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multiplicity 2
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1 F u0 p3 c0 {8,S}
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2 F u0 p3 c0 {8,S}
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3 F u0 p3 c0 {9,S}
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4 F u0 p3 c0 {9,S}
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5 F u0 p3 c0 {9,S}
240+
6 F u0 p3 c0 {10,S}
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7 F u0 p3 c0 {10,S}
242+
8 C u0 p0 c0 {1,S} {2,S} {9,S} {10,S}
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9 C u0 p0 c0 {3,S} {4,S} {5,S} {8,S}
244+
10 C u1 p0 c0 {6,S} {7,S} {8,S}
245+
246+
C3F8
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1 F u0 p3 c0 {9,S}
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2 F u0 p3 c0 {9,S}
249+
3 F u0 p3 c0 {10,S}
250+
4 F u0 p3 c0 {10,S}
251+
5 F u0 p3 c0 {10,S}
252+
6 F u0 p3 c0 {11,S}
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7 F u0 p3 c0 {11,S}
254+
8 F u0 p3 c0 {11,S}
255+
9 C u0 p0 c0 {1,S} {2,S} {10,S} {11,S}
256+
10 C u0 p0 c0 {3,S} {4,S} {5,S} {9,S}
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11 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S}
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259+
C4F10
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1 F u0 p3 c0 {11,S}
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2 F u0 p3 c0 {11,S}
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3 F u0 p3 c0 {12,S}
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4 F u0 p3 c0 {12,S}
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5 F u0 p3 c0 {13,S}
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6 F u0 p3 c0 {13,S}
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7 F u0 p3 c0 {13,S}
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8 F u0 p3 c0 {14,S}
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9 F u0 p3 c0 {14,S}
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10 F u0 p3 c0 {14,S}
270+
11 C u0 p0 c0 {1,S} {2,S} {12,S} {13,S}
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12 C u0 p0 c0 {3,S} {4,S} {11,S} {14,S}
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13 C u0 p0 c0 {5,S} {6,S} {7,S} {11,S}
273+
14 C u0 p0 c0 {8,S} {9,S} {10,S} {12,S}

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