67357362
  -OEChem-05052416333D

 37 38  0     1  0  0  0  0  0999 V2000
   -5.7683   -0.7193    0.4135 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.3277    0.0377    0.2923 N   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0431    2.8794    1.2874 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1219   -0.0645   -0.6783 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1083   -0.7822    0.2666 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6865    1.3668   -0.7452 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1893    1.0950   -0.7135 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5465   -0.7383    0.1328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3593   -0.2293   -0.4027 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7469    0.2054    0.2614 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5946   -1.8034    1.2335 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5472   -1.4064   -1.2473 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2780    2.2138    0.3929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2490    0.7903   -0.7412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8330   -1.4003    0.1890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6122    0.6391   -0.4878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1962   -1.5516    0.4425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0858   -0.5319    0.1041 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2757   -0.5026   -1.6781 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7150   -0.8047    1.2907 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2117   -1.8247   -0.0481 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4076    1.8610   -1.6833 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4870    0.8106   -1.7262 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7526    1.9924   -0.4330 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6845   -0.3637    0.2580 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7156    0.7687    1.2018 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8181    0.9242   -0.5623 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5673   -2.3108    1.2323 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4708   -1.3571    2.2277 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8408   -2.5888    1.1197 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3684   -2.1348   -1.2924 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7452   -0.7119   -2.0699 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6438   -1.9702   -1.4930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9213    1.7015   -1.2315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1638   -2.2147    0.4503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2950    1.4387   -0.7633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5517   -2.4708    0.9011 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2  5  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3 13  3  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 19  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6  7  1  0  0  0  0
  6 13  1  0  0  0  0
  6 22  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 14  2  0  0  0  0
  9 15  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 14 16  1  0  0  0  0
 14 34  1  0  0  0  0
 15 17  2  0  0  0  0
 15 35  1  0  0  0  0
 16 18  2  0  0  0  0
 16 36  1  0  0  0  0
 17 18  1  0  0  0  0
 17 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
67357362

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
4
3
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.18
13 0.36
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 0.18
2 -0.81
3 -0.56
34 0.15
35 0.15
36 0.15
37 0.15
4 0.14
5 0.27
6 0.2
7 0.27
8 0.27
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 2 cation
1 3 acceptor
4 8 10 11 12 hydrophobe
5 2 4 5 6 7 rings
6 9 14 15 16 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
0403CAB200000002

> <PUBCHEM_MMFF94_ENERGY>
53.2086

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.372

> <PUBCHEM_SHAPE_FINGERPRINT>
10130415 120 18411700988949460277
10465860 250 18411974754391250953
10618630 7 18340769256506495894
11543360 7 15936702522386198654
12032990 46 18411421682873173118
12251169 10 18409730694530743255
12403259 226 18337101372058874637
124424 183 18410570695702426789
12507560 14 18202004343598465335
12553582 1 18342447141209992110
12633257 1 18200047234734641339
12788726 201 18341898429189136744
13052359 8 17977663109092754321
13134695 92 18201714098114420045
13533116 47 15913055265852528687
13675066 3 18342734113480805037
14115302 16 18040725796061020175
14178342 30 17979061688341656562
14252887 29 18272375261077274726
14787075 74 18264205992851544416
14866123 147 17332531168117165907
15196674 1 18187642462207234727
15238133 3 18271542922311987097
15375462 189 18260822704983127170
15848700 24 18343018878518496238
15885798 251 18411704261804204137
16945 1 18041830719083890500
17804303 29 18334016107807592847
1813 80 18114192899433483332
18522853 276 18412545422701576977
200 152 18408319982024954259
20510252 161 18270960129224283072
20602899 9 13334740098395476456
20645477 70 18408606993214717694
21033648 29 16916776354174223123
21041028 32 18272654554163490153
21069387 34 14852157361826643616
21250096 35 18411698789852429787
21267235 1 18333739004569876418
21296965 67 18413107251489348336
2297311 6 18270691882952403782
23175994 123 18272092690762467221
23402539 116 17989480806417933469
23557571 272 18341336600443537198
23559900 14 18042120020113305061
23622692 118 17914322739740063743
3004659 81 17677047941587616266
314173 41 18335989735031442750
3286 77 18340768243216090805
345986 75 18337945680360050731
34934 24 18270397321273554526
465052 167 18261682549236566479
5104073 3 18334288721670887872
7364860 26 18196934585334504260
81228 2 18127421046613218832

> <PUBCHEM_SHAPE_MULTIPOLES>
362.34
9.57
2.14
1.04
4.89
1.02
-0.03
-4.43
-0.88
-0.53
-0.67
-0.53
0.08
0.14

> <PUBCHEM_SHAPE_SELFOVERLAP>
750.218

> <PUBCHEM_SHAPE_VOLUME>
209.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$