101544
  -OEChem-05102419003D

 35 36  0     1  0  0  0  0  0999 V2000
   -2.8923    1.7342   -0.5792 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.0215   -1.8929    0.9885 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6041    1.2190    0.2587 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7959   -0.9529    1.3992 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0307   -4.1609   -0.6618 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3235    1.9165   -2.0820 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0771    3.2559   -0.0643 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3287    1.9341    1.6635 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1134    0.8704   -0.4558 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3339   -0.0330    0.4567 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1681    1.5340    0.3953 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0491    1.1191   -0.9078 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0725   -0.0567   -0.0346 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0827   -1.1638    0.1808 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0423   -0.4579    0.9159 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1871   -2.3811    0.3662 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8066   -3.0539   -0.9459 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0264   -0.8452   -0.4281 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9179    1.1881    0.8793 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2287   -0.5298   -0.9059 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8078    0.7566   -0.4385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7238   -0.0646   -1.0745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8087   -1.2819   -0.6269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1278   -0.0604    1.9235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6202   -3.1177    1.0525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2800   -2.3842   -1.6301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7035   -3.4253   -1.4526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1681   -0.9664    2.1406 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5781   -1.7740   -0.7435 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2490   -4.5808   -1.5112 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7753   -1.1592   -1.5955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9480    2.1542   -2.8001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8612    3.7652   -0.3610 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5703    0.5373   -1.5555 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4826    1.9883   -0.6156 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  1  9  2  0  0  0  0
  2 15  1  0  0  0  0
  2 16  1  0  0  0  0
  3 13  1  0  0  0  0
  4 14  1  0  0  0  0
  4 28  1  0  0  0  0
  5 17  1  0  0  0  0
  5 30  1  0  0  0  0
  6 32  1  0  0  0  0
  7 33  1  0  0  0  0
  8 19  2  0  0  0  0
 10 15  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
 11 19  1  0  0  0  0
 11 21  2  0  0  0  0
 12 21  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 22  1  0  0  0  0
 14 16  1  0  0  0  0
 14 23  1  0  0  0  0
 15 24  1  0  0  0  0
 16 17  1  0  0  0  0
 16 25  1  0  0  0  0
 17 26  1  0  0  0  0
 17 27  1  0  0  0  0
 18 20  2  0  0  0  0
 18 29  1  0  0  0  0
 20 21  1  0  0  0  0
 20 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
101544

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 1.51
10 -0.47
11 -0.66
12 -0.85
13 0.28
14 0.28
15 0.58
16 0.28
17 0.28
18 -0.04
19 0.84
2 -0.56
20 -0.14
21 0.49
28 0.4
29 0.15
3 -0.55
30 0.4
31 0.15
32 0.5
33 0.5
34 0.4
35 0.4
4 -0.68
5 -0.68
6 -0.77
7 -0.77
8 -0.57
9 -0.7

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
14
1 11 donor
1 12 donor
1 2 acceptor
1 4 acceptor
1 4 donor
1 5 acceptor
1 5 donor
1 6 acceptor
1 7 acceptor
1 8 acceptor
1 9 acceptor
4 1 6 7 9 anion
5 2 13 14 15 16 rings
6 10 11 18 19 20 21 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <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>
3

> <PUBCHEM_CONFORMER_ID>
00018CA800000001

> <PUBCHEM_MMFF94_ENERGY>
27.5396

> <PUBCHEM_FEATURE_SELFOVERLAP>
71.138

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 18340503200351816089
10498660 4 18113609067555336149
12138202 97 18411698811659458702
12173636 292 18411133628180774885
12500047 106 18411699915661122238
12730499 353 18267590118059522505
13464514 151 17979643329327864581
15490181 7 18411128169166838187
16945 1 18268984461395244858
17134986 127 18263074414423099157
17357779 13 18123173869655445135
18186145 218 18270976647720945624
18785283 64 18047482118798854947
20645477 56 18410296951582576176
21524375 3 18189324697954954547
22907989 373 18262799704151723053
23526113 38 18059862705695322566
23557571 272 18263370363481736862
23559900 14 18343024359920197334
238 59 17539939833466711789
25 1 18267866073259465693
2748010 2 18410856551102609251
3084891 72 18270677537772262464
458136 41 18267591200164401889
559249 180 18334294241759007970
57210444 14 18340211782356711158
5845 1 9726787391597765855
7364860 26 17908414763020905183
81228 2 18047741891458754459

> <PUBCHEM_SHAPE_MULTIPOLES>
374.12
6.61
3.64
1.28
4.51
2.37
0.08
-4.84
1.9
-2.53
0.74
-0.17
-0.29
0.98

> <PUBCHEM_SHAPE_SELFOVERLAP>
770.817

> <PUBCHEM_SHAPE_VOLUME>
216.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$