19070626
  -OEChem-05112420443D

 24 26  0     1  0  0  0  0  0999 V2000
    0.9243    1.6220   -1.6264 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.2126    2.9361    0.2194 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.9893    1.0215    2.2608 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.5459   -2.0691    1.2732 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.9861   -2.2833   -1.5166 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.4781    0.8400   -1.8862 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.5319    0.2137    0.7021 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.2584    0.9443   -0.4030 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.4642    0.6537   -0.1431 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1895   -0.8543   -0.5898 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7341    0.4841    0.7690 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3172   -1.6429    0.1379 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5082   -0.8735    1.4533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9084    1.1647    0.4514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3061   -1.1625   -0.2719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9752    0.2554   -0.2648 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8965   -0.0007   -0.0771 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6412   -1.2494   -0.4882 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3371   -0.9513   -1.6753 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9597    1.3123    1.4428 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1786   -2.7199    0.2386 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6637   -0.9216    2.1314 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3802   -1.2170    2.0306 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2549   -1.8704   -1.1209 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2 14  1  0  0  0  0
  3 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 14  1  0  0  0  0
 10 12  1  0  0  0  0
 10 15  1  0  0  0  0
 10 19  1  0  0  0  0
 11 13  1  0  0  0  0
 11 17  1  0  0  0  0
 11 20  1  0  0  0  0
 12 13  1  0  0  0  0
 12 18  1  0  0  0  0
 12 21  1  0  0  0  0
 13 22  1  0  0  0  0
 13 23  1  0  0  0  0
 14 16  1  0  0  0  0
 15 16  1  0  0  0  0
 17 18  2  0  0  0  0
 18 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
19070626

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
7
8
5
2
6
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.29
11 0.14
12 0.14
14 0.58
15 0.58
16 0.58
18 -0.29
2 -0.29
24 0.15
3 -0.29
4 -0.29
5 -0.29
6 -0.29
7 -0.29
8 -0.14
9 0.29

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
5 9 10 14 15 16 rings
7 9 10 11 12 13 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
4

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0122FEA200000001

> <PUBCHEM_MMFF94_ENERGY>
106.6908

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.195

> <PUBCHEM_SHAPE_FINGERPRINT>
10863032 1 16878777189231207505
10948715 1 18122633751342149665
11578080 2 17978470347895279237
12403814 3 17821728355743351397
12423570 1 16034610382597289569
12491281 212 18059588944558977504
13024252 1 15357701889790699529
13027679 85 18339643468132003565
13132413 78 18127416858898636377
13140716 1 18265614466856660552
13571099 52 15719944722840206684
144361 1 18338514140645729162
14787075 74 17969797468883549577
14817 1 10809916089898144267
15001771 113 18264214784174865155
15775835 57 18200884975899173072
15881359 60 18260817186134573099
16945 1 18199446819021756939
19868273 325 18200027481383513711
20510252 161 18340491058389683961
20525323 117 18334573542716985876
22112679 90 18127707130068342869
22344851 262 18260548943598680092
22802520 49 18268729228948508390
23236772 104 18334298673188980144
2334 1 17978787131866175840
23402539 116 18261950851748468870
23419403 2 16688438712696483451
23557571 272 17773327918365980414
23559900 14 18060137678951493960
238 59 16457673907901972452
2748010 2 17982713462103251600
34934 24 18409166631874733105
353137 74 18335416837949659536
528886 8 18333730243084200698
5845 1 13364035992779368179
81228 2 18340476807608821185

> <PUBCHEM_SHAPE_MULTIPOLES>
385.39
4.89
2.49
1.76
2.94
0.24
0.14
0.28
-0.63
-1.02
-0.19
-0.89
0.14
-0.41

> <PUBCHEM_SHAPE_SELFOVERLAP>
761.365

> <PUBCHEM_SHAPE_VOLUME>
227.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$