6295
  -OEChem-04252416413D

 40 41  0     0  0  0  0  0  0999 V2000
    1.7254   -3.4562   -0.3048 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.1444   -3.8027   -0.1805 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0130   -1.3551    0.3963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2780   -0.6195    0.2675 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167   -0.4007    0.2696 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1557   -2.6149   -0.5264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9135   -0.5368   -0.9716 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3903    0.2698   -0.9132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8501   -0.0143    1.3865 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0545   -0.2694    1.3464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6928    0.7565    0.0272 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3566    1.2955    0.0451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1208    0.1514   -1.0916 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4798    1.1333   -1.0274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0576    0.6737    1.2663 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1440    0.5942    1.2320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9842    1.4914   -0.1011 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5208    2.2195   -0.0769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7819    2.9676   -0.4331 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7666    1.5168   -0.6103 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0330   -1.7597    1.4213 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1039   -2.3688   -1.5898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4965   -0.9792   -1.8699 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7296    0.1459   -1.7635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3662   -0.0686    2.3581 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8979   -0.8109    2.2735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6036    0.2132   -2.0634 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6375    1.6701   -1.9591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4922    1.1426    2.1451 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8209    0.7106    2.0743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6045    1.0257   -0.8772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5592    1.4032    0.8293 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2656    3.0582   -0.7367 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7460    2.6687    0.8985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2026    3.4732    0.3470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7497    3.4715   -0.5189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2485    3.0907   -1.3818 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0746    0.7003    0.0515 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5971    2.2257   -0.6855 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5878    1.0949   -1.6051 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  2  6  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 21  1  0  0  0  0
  4  7  2  0  0  0  0
  4  9  1  0  0  0  0
  5  8  2  0  0  0  0
  5 10  1  0  0  0  0
  6 22  1  0  0  0  0
  7 13  1  0  0  0  0
  7 23  1  0  0  0  0
  8 14  1  0  0  0  0
  8 24  1  0  0  0  0
  9 15  2  0  0  0  0
  9 25  1  0  0  0  0
 10 16  2  0  0  0  0
 10 26  1  0  0  0  0
 11 13  2  0  0  0  0
 11 15  1  0  0  0  0
 11 17  1  0  0  0  0
 12 14  2  0  0  0  0
 12 16  1  0  0  0  0
 12 18  1  0  0  0  0
 13 27  1  0  0  0  0
 14 28  1  0  0  0  0
 15 29  1  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
 17 32  1  0  0  0  0
 18 20  1  0  0  0  0
 18 33  1  0  0  0  0
 18 34  1  0  0  0  0
 19 35  1  0  0  0  0
 19 36  1  0  0  0  0
 19 37  1  0  0  0  0
 20 38  1  0  0  0  0
 20 39  1  0  0  0  0
 20 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6295

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
11
6
9
2
8
4
5
3
7
10

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.29
10 -0.15
11 -0.14
12 -0.14
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 0.14
18 0.14
2 -0.29
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 0.29
30 0.15
4 -0.14
5 -0.14
6 0.58
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 19 hydrophobe
1 20 hydrophobe
6 4 7 9 11 13 15 rings
6 5 8 10 12 14 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
0000189700000001

> <PUBCHEM_MMFF94_ENERGY>
52.1432

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.298

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18131348609569458929
105312 117 18410296951598205996
11640471 11 18339066168481505467
12173636 292 18196083567502784246
12293681 160 17846218838832794193
12363563 72 9223232961650892697
12500047 106 18198907092647530126
12633257 1 15574720230606267781
12788726 201 17686348963338393094
12892183 10 14924211686619395081
13134695 92 17831298298577403231
13590594 115 17330846720693079409
13740256 8 9727630605141632324
13965767 371 18187633687726394076
14123255 52 18410856572619935861
15163728 17 18410582755554219949
15188451 53 13695882458514686505
15342168 16 18408881815772253453
16752209 62 18052805142547432318
167882 2 18339082584268997654
17980427 26 17897993656448772479
1813 80 17482839965464582726
18222031 100 11891336447866216353
18785283 64 18264205807683219331
19765921 60 18201990015677476987
20157964 124 18192703450765766781
20510252 161 17910675698114276962
21033648 29 18340763844732340872
21524375 3 18261110824137062123
21713013 43 13038902210044537241
2255824 54 18126002663802611599
22907989 373 17839745107668155902
23402539 116 18202283645422334228
23557571 272 18057050331076831150
23559900 14 18048878494783009147
283562 15 17904757027059297722
4028521 119 17989770007566543009
474 4 18338794507811053891
495365 180 18267861684193201483
59755656 520 18410009978652250470
6327066 14 18335417997438290805
6443956 14 17836364848036641702
7364860 26 18126562323578676787
7808743 9 18337670944256111560
81228 2 17692541421463538754
84936 182 18129377112105724649
9981440 41 18410009948756031491

> <PUBCHEM_SHAPE_MULTIPOLES>
415.33
9.66
3.65
1.22
1.25
3.59
-0.23
-11.44
1.09
-0.29
0.77
-0.02
-0.12
-0.12

> <PUBCHEM_SHAPE_SELFOVERLAP>
852.434

> <PUBCHEM_SHAPE_VOLUME>
234.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$