231851
  -OEChem-10101916323D

 43 43  0     0  0  0  0  0  0999 V2000
    2.1536    1.6811    0.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3590   -2.8449   -0.0005 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2495   -0.5792   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1409   -0.9309   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2506    1.3148   -0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6420   -1.1304    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0463    0.8009   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1559   -1.4451   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3315   -1.8339    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4994    2.7885   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3441    0.4490   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4267   -0.7291    1.2609 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4277   -0.7309   -1.2601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1987   -1.6612   -1.2597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1974   -1.6608    1.2612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2497    3.2567   -1.2600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2484    3.2553    1.2610 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6538   -2.2215    0.0145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0505   -2.8884   -0.0107 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4197    3.3737    0.0085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3541    0.8493   -0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8082    0.2897    1.3065 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3124   -1.3716    1.3475 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8246   -0.8993    2.1614 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7046    0.3177   -1.3592 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8627   -1.0030   -2.1599 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3685   -1.2944   -1.2931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6526   -0.6659   -1.3147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6012   -1.8084   -2.1663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0116   -2.3957   -1.2709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5993   -1.8109    2.1669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0115   -2.3939    1.2719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6494   -0.6647    1.3178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7106    2.9591   -2.1663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3429    4.3484   -1.2688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2605    2.8391   -1.3174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2598    2.8389    1.3177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3403    4.3470    1.2722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7100    2.9548    2.1668 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1064    1.3772    0.0463 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0431    2.6609   -0.2070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3342   -3.4788    0.3669 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1801   -3.2552   -0.4193 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 40  1  0  0  0  0
  1 41  1  0  0  0  0
  2  8  1  0  0  0  0
  2 42  1  0  0  0  0
  2 43  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  8  2  0  0  0  0
  4  9  1  0  0  0  0
  4 11  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 18  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 19  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
 10 20  1  0  0  0  0
 11 21  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
 17 37  1  0  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
231851

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.9
10 0.14
11 -0.15
2 -0.9
21 0.15
3 -0.14
4 -0.14
40 0.4
41 0.4
42 0.4
43 0.4
5 -0.14
6 0.14
7 0.1
8 0.1
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 cation
1 1 donor
1 2 cation
1 2 donor
3 10 16 17 hydrophobe
3 6 12 13 hydrophobe
3 9 14 15 hydrophobe
6 3 4 5 7 8 11 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>
000389AB00000001

> <PUBCHEM_MMFF94_ENERGY>
85.9963

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.596

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 16895955739760170429
104564 63 18339089189537892975
10967382 1 17978228584174864772
11206711 2 18409450245819075598
11578080 2 17416660562620182017
12553582 1 18410862100274884086
13132413 78 18269007551419171625
13140716 1 18410573993941995657
14022347 108 18263381307222444026
14178342 30 18194957449101125458
14181834 199 17834379499525034551
14817 1 14170963105543855689
15309172 13 17690288105447231192
16945 1 18266740186216276516
193761 8 18050567335357096935
19591789 44 17619925954270790919
20097449 115 18336548329856273539
20388701 513 18340472418410681562
20510252 161 18341609304933388792
20511035 2 17398410632045946827
20645476 183 17684946703987158110
20739085 24 18120685601642552345
21041028 32 18339941401676139195
21160774 45 18192436264512220925
21524375 3 17617939128058396521
22112679 90 18127157309766726257
2334 1 18338799047348762521
23402539 116 18270950345410323014
23419403 2 17617043326666725172
23526113 38 17679563795874218771
23530152 11 17619348706270878213
23557571 272 18342730806851755194
23558518 356 17831856855011174695
23559900 14 17768533790783937278
2748010 2 18338508746182636165
3071541 236 17974273344497115264
3091708 16 9207584694921257665
31174 14 17757002460048634859
458136 41 17037844979826141051
6992083 37 17988651851760035159
7364860 26 17693101077060265175
81228 2 18337954480684722953

> <PUBCHEM_SHAPE_MULTIPOLES>
339.89
4.8
3.9
1.18
2.25
3.04
0
-2.96
0
-2.84
0
-0.19
0.15
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
692.198

> <PUBCHEM_SHAPE_VOLUME>
200.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$