26895
  -OEChem-04182403093D

 39 39  0     1  0  0  0  0  0999 V2000
   -4.6868    1.9651    0.0148 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.0115    1.9615   -0.0730 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2067   -1.9704    2.3548 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5185   -1.0229   -0.0253 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4048   -2.2446   -1.0333 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6749   -0.0598   -0.4766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8230   -0.2525   -0.0145 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9153    1.1478    0.4459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6905   -3.2548   -0.6419 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7204   -3.0136   -1.2464 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8969   -1.5534    1.3165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4917   -0.1438    1.1738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2673    0.2785   -1.1942 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2788    3.0905    0.8184 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7029    2.4386   -1.4212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7012    0.5509    1.1831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4767    0.9734   -1.1849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1937    1.1094    0.0038 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1308   -1.8616   -2.0250 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6207   -0.6159   -0.5163 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4590    0.2532   -1.5023 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0015    1.7465    0.5426 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1802    0.7927    1.4484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7744   -4.0405   -1.4013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4699   -3.7436    0.3124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6735   -2.7811   -0.5657 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1275   -3.3997   -0.3070 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5605   -3.8702   -1.9113 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4797   -2.3890   -1.7253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1562   -0.5567    2.1165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7263    0.1917   -2.1294 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1395    3.6679    0.4627 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5357    2.7363    1.8231 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4193    3.7659    0.8998 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8018    1.6463   -2.1693 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4287    3.2009   -1.7310 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7054    2.8876   -1.4922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2499    0.6494    2.1164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8479    1.4045   -2.1111 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2  8  1  0  0  0  0
  2 14  1  0  0  0  0
  2 15  1  0  0  0  0
  3 11  3  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 11  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 19  1  0  0  0  0
  6  8  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 12 16  1  0  0  0  0
 12 30  1  0  0  0  0
 13 17  2  0  0  0  0
 13 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 18  2  0  0  0  0
 16 38  1  0  0  0  0
 17 18  1  0  0  0  0
 17 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
26895

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
9
36
22
37
23
24
35
32
27
13
30
34
5
6
8
26
29
19
17
31
16
15
3
21
28
14
33
4
7
25
12
18
20
10
11
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.18
11 0.36
12 -0.15
13 -0.15
14 0.27
15 0.27
16 -0.15
17 -0.15
18 0.18
2 -0.81
3 -0.56
30 0.15
31 0.15
38 0.15
39 0.15
4 0.34
7 -0.14
8 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 cation
1 3 acceptor
3 5 9 10 hydrophobe
6 7 12 13 16 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
0000690F00000001

> <PUBCHEM_MMFF94_ENERGY>
54.0216

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
11833330 49 17404855346416326974
12173636 292 18126848424150711149
12326174 3 18191023396011925274
12633257 1 16443335507429141192
12788726 201 17469884849450564668
13134695 92 17537408770315434166
13681431 1 18050855411877480438
13911987 19 17834435278603737126
13955234 65 18269845220497356243
14115302 16 17202472296042035783
14142880 1 18046332308756536021
14178342 30 17096103458275228241
14817 1 16098495340823292618
14955137 171 18266737978983427554
15906896 17 17901392512824337466
16945 1 18197800820092598158
17134986 127 18413393150345690652
1813 80 17125938486698255766
19765921 60 17988916803796857641
19786989 88 18338224965304320845
20723712 36 18197476460188996034
21296965 12 18263364848701459204
21330990 113 17553507050786378955
21524375 3 18335699511227527024
21731228 192 18115866467916574352
2255824 54 18057043502200455415
23419403 2 17398171153576065354
23557571 272 17192356041821717420
23558518 356 18118398682055730830
23559900 14 18126284147779998911
3060560 45 18198060283303992511
31174 14 17823976732515600233
3286 77 17316477302456741697
350125 39 18269285727818742734
394222 165 18335412469820389713
474 4 18343580715964903665
495365 180 18336825278396753917
7364860 26 18268996379755242461
81228 2 17542784660863365608
84936 182 18131631149502932249

> <PUBCHEM_SHAPE_MULTIPOLES>
362.34
5.68
3.88
1.61
5.09
0.84
0.49
-6.28
-0.1
-3.76
-0.68
-0.45
0.48
0.09

> <PUBCHEM_SHAPE_SELFOVERLAP>
724.977

> <PUBCHEM_SHAPE_VOLUME>
214.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$