23275018
  -OEChem-04232416043D

 26 27  0     1  0  0  0  0  0999 V2000
   -2.1922    2.8827   -0.0631 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.7577    0.3698    0.4129 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.3539   -0.9840   -1.6926 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.9459   -0.8067    2.2624 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.6740    1.8058    1.2004 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.2949   -0.9930   -2.1052 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.2762    1.8849   -1.6575 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.5039   -3.7221    0.2023 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0907    1.2053    0.4842 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9354    0.1539   -0.0610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2136   -0.7096    0.7784 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7265    0.4446    1.6625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3188    1.3717   -0.4641 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1194    0.0450   -0.2343 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1095   -1.1100    0.1394 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2188    0.1439    0.7940 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3422    0.3841   -1.5235 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4798   -2.3662   -0.1350 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2970    2.1852    0.7600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7248   -1.4911    1.3450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5638    1.0076    2.0942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1231    0.1987    2.5235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0394    1.5043   -1.5083 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0822   -0.3185    0.3129 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5004    0.4514   -2.2115 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4408   -2.6978   -0.4879 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2 14  1  0  0  0  0
  3 14  1  0  0  0  0
  4 16  1  0  0  0  0
  5 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 19  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 20  1  0  0  0  0
 12 21  1  0  0  0  0
 12 22  1  0  0  0  0
 13 14  1  0  0  0  0
 13 23  1  0  0  0  0
 15 18  2  0  0  0  0
 16 24  1  0  0  0  0
 17 25  1  0  0  0  0
 18 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
23275018

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
4
5
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.29
10 0.14
11 0.14
13 0.29
14 0.58
15 -0.28
16 0.58
17 0.58
18 -0.01
2 -0.29
26 0.15
3 -0.29
4 -0.29
5 -0.29
6 -0.29
7 -0.29
8 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
1
7 9 10 11 12 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0163260A00000001

> <PUBCHEM_MMFF94_ENERGY>
103.7051

> <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

> <PUBCHEM_SHAPE_FINGERPRINT>
10863032 1 17613408440198975216
10948715 1 17916859252481716976
11680986 33 17691673499077878203
12423570 1 15371678864280856643
13024252 1 15651856645136066636
13134695 92 17114649727885616429
13299463 15 18199771174967840421
13898156 1 17752754999142886802
14181834 199 17622988120034558695
144361 1 17905346038588505629
14817 1 12278232663914995762
15207287 21 17772164643289828262
15490181 7 18271803454790174949
15490181 8 18188214199827111723
15852999 172 18201153364416364398
15881359 60 16694421301513479270
16945 1 18053635028685453297
18981168 100 17970629584891494813
20511035 2 17764586521794335269
20691752 17 18343017830794532191
22112679 90 17758962906096454962
22344851 12 13917725219379484977
22344851 262 17974840683907086969
22344851 341 18130216065289764603
22802520 49 17986413258696231830
23402539 116 17912058836507545223
23419403 2 16175626060073826370
23526113 38 17914922875330072230
23557571 272 17981613967940122824
2748010 2 18195265501034984419
430814 3 16300392403338094316
5845 1 14203346475913197738
7364860 26 18052531071898472707
81228 2 17836102421313839579

> <PUBCHEM_SHAPE_MULTIPOLES>
385.39
4.18
3.07
1.98
1.5
1.58
-0.2
-1.72
-0.27
0.5
-0.1
-1.4
0.1
-0.19

> <PUBCHEM_SHAPE_SELFOVERLAP>
746.316

> <PUBCHEM_SHAPE_VOLUME>
227.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$