23112858
  -OEChem-12282221313D

 33 35  0     0  0  0  0  0  0999 V2000
   -0.4692    0.0053   -0.4845 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8465    3.4268   -0.0751 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8578   -0.0014   -0.8998 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2866   -1.1224   -0.2636 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2719    1.1394   -0.2576 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5598   -0.6984    0.1192 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5504    0.7324    0.1226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8139   -0.0103    0.2920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2705   -0.0289   -0.1688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0599   -2.4740   -0.3734 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5371   -1.6740    0.4076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0782    2.4798   -0.3558 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5066    1.7181    0.4127 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9256   -3.4212   -0.0828 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2054   -3.0294    0.3024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2277   -0.0781    1.0113 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0873    3.0364    0.2935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0308    0.8762   -1.5325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0207   -0.8749   -1.5407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6371    0.8715    0.9204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6156   -0.8875    0.9206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4823    0.8639   -0.7687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4474   -0.9004   -0.8097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0543   -2.7922   -0.6673 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5398   -1.3842    0.7091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0610    2.8292   -0.6431 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5186    1.4730    0.7139 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6881   -4.4794   -0.1574 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9559   -3.7834    0.5242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0638   -0.9782    1.6123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0981    0.7956    1.6581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2638   -0.0891    0.6588 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7762    3.8493    0.5031 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2 12  2  0  0  0  0
  2 17  1  0  0  0  0
  3  8  1  0  0  0  0
  3 18  1  0  0  0  0
  3 19  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  2  0  0  0  0
  5  7  2  0  0  0  0
  5 12  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  2  0  0  0  0
  7 13  1  0  0  0  0
  8  9  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 16  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 14  1  0  0  0  0
 10 24  1  0  0  0  0
 11 15  1  0  0  0  0
 11 25  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 15  2  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
 16 31  1  0  0  0  0
 16 32  1  0  0  0  0
 17 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
23112858

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 0.05
10 -0.15
11 -0.15
12 0.16
13 -0.15
14 -0.15
15 -0.15
17 0.16
2 -0.62
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 0.26
33 0.15
4 -0.15
5 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 cation
1 16 hydrophobe
1 2 acceptor
5 1 4 5 6 7 rings
6 2 5 7 12 13 17 rings
6 4 6 10 11 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
0160AC9A00000001

> <PUBCHEM_MMFF94_ENERGY>
29.8889

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.632

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 18122905322124730295
10493431 412 18123747818656452224
10967382 1 18410848859058963462
1100329 8 18339357586766455346
12390115 104 17691422114284074505
12553582 1 18267858385279081871
12954195 1 16678394884483973588
13140716 1 18266165326793310458
14787075 74 18113907005094414186
14790565 3 18410300237407436396
15906896 17 17407398499615770902
16945 1 18339060641196134254
193761 8 17979063882753420324
19591789 44 18265052608009262718
20157964 124 18411415125681893525
20510252 161 16398012182506987944
20645477 70 18262784225717296391
20739085 24 18335709325080469160
21041028 32 18194680371622221293
21197605 99 17903650910405025139
21524375 3 17984983958247277517
2255824 54 18412830204797843919
2334 1 17977369861794613070
23419403 2 17824517726390450670
23558518 356 17762899170587669958
23598291 2 18060128856439854639
2748010 2 17908115721759660350
3091708 16 9399855198042937819
31174 14 18335420141095949911
33824 294 18337390547605790403
3421961 26 18337393743035143539
352729 6 17328853812844189734
458136 41 18263652916569169853
474 4 18340486789582321849
54173680 148 17329708721768411462
58807428 26 18195227026928865976
6443956 14 18264491672500926733
7364860 26 18410856564203847175
81228 2 17329691138209017008
8272917 22 18412833490853916129
84936 182 18058728138682101369

> <PUBCHEM_SHAPE_MULTIPOLES>
339.89
5.78
4.27
0.79
11.32
0.35
-0.02
-0.65
-1.9
-4.46
-0.05
0.36
-0.03
0.07

> <PUBCHEM_SHAPE_SELFOVERLAP>
742.175

> <PUBCHEM_SHAPE_VOLUME>
186.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$