10945330
  -OEChem-10111917153D

 32 34  0     0  0  0  0  0  0999 V2000
    5.1477   -0.0324    0.0007 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.6636   -1.3445   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6384   -0.3435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7521   -1.0245   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2894    1.0608   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0389   -2.6881    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9906   -0.6947    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4279   -0.8718   -1.2081 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4281   -0.8721    1.2079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3900   -3.0348    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3657   -2.0382    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1212    1.7376    1.2079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1207    1.7376   -1.2082 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7886   -0.5651   -1.2082 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7888   -0.5653    1.2079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7844    3.0912    1.2081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7838    3.0913   -1.2079 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4692   -0.4116   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6157    3.7680    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2928   -3.4795    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7668    0.0674    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9122   -0.9884   -2.1583 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9125   -0.9889    2.1580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6824   -4.0808    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4177   -2.3084    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2490    1.2254    2.1586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2480    1.2254   -2.1591 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3057   -0.4480   -2.1571 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3060   -0.4485    2.1568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6532    3.6180    2.1486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6521    3.6184   -2.1483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3532    4.8219    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  2  0  0  0  0
  3  5  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 12  2  0  0  0  0
  5 13  1  0  0  0  0
  6 10  1  0  0  0  0
  6 20  1  0  0  0  0
  7 11  1  0  0  0  0
  7 21  1  0  0  0  0
  8 14  1  0  0  0  0
  8 22  1  0  0  0  0
  9 15  2  0  0  0  0
  9 23  1  0  0  0  0
 10 11  2  0  0  0  0
 10 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 16  1  0  0  0  0
 12 26  1  0  0  0  0
 13 17  2  0  0  0  0
 13 27  1  0  0  0  0
 14 18  2  0  0  0  0
 14 28  1  0  0  0  0
 15 18  1  0  0  0  0
 15 29  1  0  0  0  0
 16 19  2  0  0  0  0
 16 30  1  0  0  0  0
 17 19  1  0  0  0  0
 17 31  1  0  0  0  0
 19 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10945330

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.18
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 0.18
19 -0.15
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
30 0.15
31 0.15
32 0.15
6 -0.15
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
6 2 3 6 7 10 11 rings
6 4 8 9 14 15 18 rings
6 5 12 13 16 17 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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>
00A7033200000001

> <PUBCHEM_MMFF94_ENERGY>
64.7747

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10162869 55 18342190939234505041
10165383 225 17333409729552692604
11578080 2 17173170529846493863
11582403 64 15940328510024596477
11640471 11 17605557648098829780
11680986 33 17760642964517743219
12035758 1 18192966371277725017
12173636 292 18052825736593687932
12788726 201 18267286660981404597
13140716 1 18338242672858396379
13149001 5 18120906625260774039
13257819 101 14044924528937642667
133893 2 17758683639038843875
13583140 156 17914583156945672930
13681431 1 18051421965240034175
13965767 371 17321271104361080588
14181834 199 17693922391225363703
14614273 12 18266740173526631479
14787075 74 17827073219405221408
14790565 3 18267311932743794425
14955137 171 18195276457945118747
15490181 7 17763196738965223823
15490181 8 17617361897513127083
16945 1 18410575046166908135
17134986 127 17545606647513306932
17357779 13 18200857569986949615
18981168 100 17763189037803915076
19591789 44 16249696438905739890
19868273 325 18410294756548508099
20510252 161 18411135792775576994
20600515 1 18270413809299803359
20691752 17 17027666710631110003
20905425 154 17907025319404267037
21524375 3 17685790024857474195
22112679 90 18264512704576012687
22956985 138 16964629617435544298
2297311 6 18341061799856937286
23366157 5 17539684025267412639
23402539 116 18341607148464771422
23419403 2 17904167637191601117
23557571 272 18342181072454831030
23559900 14 18342739586039799694
238 59 16966601573990689741
2748010 2 18126262345903564425
350125 39 17762628287153421683
6442390 28 17838919044013507537
7364860 26 17693098878374821115
81228 2 18339659866190402843
90316 7 18409438202614758963

> <PUBCHEM_SHAPE_MULTIPOLES>
392.88
5.7
4.12
1.23
7.5
3.28
0
-3.06
0
-3.9
0
0.35
0.52
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
862.731

> <PUBCHEM_SHAPE_VOLUME>
201.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$