17386
  -OEChem-09292102513D

 49 48  0     0  0  0  0  0  0999 V2000
    9.4950   -0.3208    0.1200 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6381   -0.3996   -0.1544 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6534    0.4262   -0.1348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9436    0.4037   -0.1763 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9231   -0.4275   -0.0892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1995   -0.4705   -0.1461 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2127    0.4015   -0.0587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4725    0.3774   -0.0895 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5164   -0.3981    0.0469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7526   -0.4629   -0.0236 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7723    0.4761    0.0486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0294    0.3769    0.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0440   -0.3732    0.1168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3015   -0.4706    0.1467 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2939    0.5047    0.0773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5737    0.3568    0.2560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6193   -1.0615   -1.0295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6457   -1.0535    0.7271 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6802    1.0677   -1.0240 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6361    1.0931    0.7359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9535    1.0805    0.6870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9605    1.0351   -1.0730 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9457   -1.0925   -0.9612 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8923   -1.0705    0.7989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2220   -1.1124   -1.0348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1635   -1.1311    0.7286 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2513    1.0201   -0.9644 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1629    1.0973    0.7886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4314    1.0337    0.7887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5146    1.0288   -0.9711 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5663   -1.1024   -0.7928 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4917   -1.0005    0.9634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7013   -1.1251    0.8496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8038   -1.1094   -0.9084 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7886    1.0902   -0.8599 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7396    1.1630    0.9028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0901    1.0311   -0.8181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9728    1.0306    0.9393 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0594   -1.0764   -0.7256 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0353   -0.9712    1.0369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3710   -1.1127   -0.7394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2372   -1.1349    1.0166 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3057    1.1029   -0.8402 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2979    1.1965    0.9268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5556    0.9833    1.1534 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4491   -0.2974    0.3138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6910    1.0083   -0.6157 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3175    0.2804    0.1459 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5093   -0.8619    0.9836 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 48  1  0  0  0  0
  1 49  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 17  1  0  0  0  0
  2 18  1  0  0  0  0
  3  5  1  0  0  0  0
  3 19  1  0  0  0  0
  3 20  1  0  0  0  0
  4  6  1  0  0  0  0
  4 21  1  0  0  0  0
  4 22  1  0  0  0  0
  5  7  1  0  0  0  0
  5 23  1  0  0  0  0
  5 24  1  0  0  0  0
  6  8  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7  9  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 10  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 11  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 12  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 13  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 14  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 15  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 16  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 15 44  1  0  0  0  0
 16 45  1  0  0  0  0
 16 46  1  0  0  0  0
 16 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
17386

> <PUBCHEM_CONFORMER_RMSD>
1.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
21
4
16
33
17
8
23
2
5
19
27
15
6
24
18
3
30
20
7
37
26
29
36
32
12
11
39
34
22
13
10
31
25
9
28
38
35
14

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
4
1 -0.99
15 0.27
48 0.36
49 0.36

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
13

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 cation
1 1 donor
1 16 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
000043EA00000001

> <PUBCHEM_MMFF94_ENERGY>
-6.725

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
12091667 2 18410573990427554911
14123256 10 18410573985151451146
14251764 18 18410854352031880715
14251764 46 18260548926756388483
22224240 67 18335137604798353298
232437 2 18259703393761877346
23521765 1 18341894095129018383
23581129 1 18409448085244608519
246663 6 15574434319297059749
33684 2 18410855460128161794
67123 10 18410575097547980805
8209 1 18410855464423129093

> <PUBCHEM_SHAPE_MULTIPOLES>
324.29
34.38
0.79
0.63
0.46
0
0
0.65
3.4
-0.04
0
-0.09
0
-0.05

> <PUBCHEM_SHAPE_SELFOVERLAP>
574.862

> <PUBCHEM_SHAPE_VOLUME>
210.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$