6091
  -OEChem-04192412003D

 42 43  0     0  0  0  0  0  0999 V2000
    2.5552   -0.0743    0.3010 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0267   -1.6403    1.0549 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1853   -0.5229    0.0758 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2098    0.0488    1.1224 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6369    1.3853    0.2300 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4623   -0.6823   -0.6736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1761   -0.4217    0.9233 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0725    1.8477    0.4665 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4256   -2.2038   -0.5546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1774    0.2026    0.1279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3284   -0.5819    0.2279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7284   -1.5521    1.4803 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1809    3.3640    0.4192 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3769   -2.8599   -1.5433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2150    1.3635   -0.6699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5199   -0.2622   -0.4329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3999    1.6956   -1.3365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5335    0.8938   -1.2184 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8423   -0.2651   -0.9357 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0952   -1.6077    0.1790 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1800    1.1426    1.0942 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5512   -0.2250    2.1297 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2745    1.7605   -0.7360 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0407    1.8554    1.0171 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2185   -0.3738   -1.6984 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5050   -0.4176   -0.4811 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4399    1.4870    1.4347 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7596    1.4952   -0.3074 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6876   -2.5166    0.4632 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4418   -2.6189   -0.7888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3156   -2.3026    2.1401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6712   -2.3757    1.3105 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8611    3.7515   -0.5535 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5605    3.8260    1.1940 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2168    3.6766    0.5852 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1149   -2.5992   -2.5739 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4101   -2.5467   -1.3616 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3328   -3.9495   -1.4473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3402    1.9989   -0.7744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4029   -0.8858   -0.3416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4346    2.5895   -1.9536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4432    1.1705   -1.7451 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  1  0  0  0  0
  2 32  1  0  0  0  0
  3  4  1  0  0  0  0
  3 19  1  0  0  0  0
  3 20  1  0  0  0  0
  4  7  1  0  0  0  0
  4 21  1  0  0  0  0
  4 22  1  0  0  0  0
  5  8  1  0  0  0  0
  5 23  1  0  0  0  0
  5 24  1  0  0  0  0
  6  9  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7 10  1  0  0  0  0
  7 12  2  0  0  0  0
  8 13  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 14  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 11  1  0  0  0  0
 10 15  2  0  0  0  0
 11 16  2  0  0  0  0
 12 31  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 17  1  0  0  0  0
 15 39  1  0  0  0  0
 16 18  1  0  0  0  0
 16 40  1  0  0  0  0
 17 18  2  0  0  0  0
 17 41  1  0  0  0  0
 18 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6091

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
28
17
29
43
35
44
46
18
6
14
20
40
30
23
25
41
34
38
16
13
4
9
12
32
33
2
39
3
45
8
31
27
21
26
10
37
5
42
22
36
24
19
11
7
15

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.81
11 -0.15
12 -0.3
15 -0.15
16 -0.15
17 -0.15
18 -0.15
2 0.03
3 0.27
31 0.15
32 0.27
39 0.15
4 0.18
40 0.15
41 0.15
42 0.15
5 0.27
6 0.27
7 -0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 cation
1 13 hydrophobe
1 14 hydrophobe
1 2 cation
1 2 donor
5 2 7 10 11 12 rings
6 10 11 15 16 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
000017CB00000001

> <PUBCHEM_MMFF94_ENERGY>
24.4355

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.612

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 17822278051596820709
10646746 165 17967808371003246672
10670039 82 16661492783439488663
10730089 88 18189627029145311263
12173636 292 17894620444973947543
12403259 415 18187086126893702989
12916754 54 18343589525211859475
13544592 145 18261957345032262110
13911987 19 17912371119533369592
14251764 38 18409722950589196720
15375358 24 18262231226496367384
15961568 22 17604994895904517196
17349148 13 16415195633561941694
1813 80 14979947095341745721
18186145 218 18261678081989933465
18222031 100 17845376540766307990
18915476 22 18343025527491801936
19784866 240 16844724222954952278
200 152 17560798775762789107
20369508 70 18263358110531248906
20645477 56 18186521024961232473
20645477 70 18273217482573230246
20671657 53 18128546959742462870
20693207 138 18264796361623605942
21065201 7 17676491652706198746
21069387 34 17845655833139710366
21120745 212 9070017086374247514
22943178 12 18335427893237697210
23526113 38 18341607131353052017
23557571 272 17896047696359368419
23559900 14 18410007707110195570
23596394 208 18411428297787434262
268830 7 18130521768044916051
312423 11 17489038080050074640
4028521 119 18040709252000009093
5104073 3 18040148513881146361
5161694 15 18262243218103145086
5281201 14 18411139104221801148
6049 1 18188792607346777962
633830 44 18337095771125978693
7471813 234 17489022652891602848
7615 1 17203059495211875610
9709674 26 18335421291751487775

> <PUBCHEM_SHAPE_MULTIPOLES>
360.47
10.59
2.95
1.34
1.35
0.73
-0.08
1.17
-3.46
5.3
-0.46
-0.47
-0.42
3.2

> <PUBCHEM_SHAPE_SELFOVERLAP>
741.476

> <PUBCHEM_SHAPE_VOLUME>
211.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$