9613210
  -OEChem-05072406453D

 43 46  0     0  0  0  0  0  0999 V2000
    3.5200    0.2459    0.0011 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9368    1.4567    0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4168   -1.4783   -0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1137   -1.1021    0.0031 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7741    0.6494    0.0035 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9966   -0.3010    0.0023 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6351   -0.7921    0.0025 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4218   -0.2004    0.0025 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6333    1.1654    0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9118    0.1482   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0511   -2.2101    0.0032 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1375   -0.9226    0.0030 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6473    2.2604   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5760   -0.7458   -0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1482    0.5790    0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5937    0.0997   -1.2092 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5970    0.1042    1.2068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3685   -0.6007    0.0026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9211   -1.1170   -0.0043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1054    1.6077    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9853    0.0051   -1.2111 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9887    0.0098    1.2049 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6828   -0.0397   -0.0041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8601   -0.0802   -0.0049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4617    1.2585   -0.0024 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6420   -2.4419   -0.8892 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6568   -2.4372    0.8868 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1988   -2.8945    0.0126 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1815   -2.0255    0.0039 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0099    2.2104    0.8880 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1326    3.2426   -0.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0108    2.2081   -0.8900 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0617    0.1343   -2.1564 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0677    0.1424    2.1554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3491   -2.4872   -0.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2279   -2.1567   -0.0061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9635   -2.1086    0.0026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8061    2.6509    0.0024 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5258   -0.0334   -2.1524 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5320   -0.0251    2.1447 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7664   -0.1132   -0.0055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9201   -0.3220   -0.0072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2150    2.0422   -0.0028 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  7  1  0  0  0  0
  1 10  1  0  0  0  0
  2  9  2  0  0  0  0
  3 14  1  0  0  0  0
  3 18  1  0  0  0  0
  3 35  1  0  0  0  0
  4  6  1  0  0  0  0
  4 18  1  0  0  0  0
  4 37  1  0  0  0  0
  5 15  1  0  0  0  0
  5 18  2  0  0  0  0
  6 12  2  0  0  0  0
  7  8  2  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 16  2  0  0  0  0
 10 17  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 15  1  0  0  0  0
 14 19  2  0  0  0  0
 15 20  2  0  0  0  0
 16 21  1  0  0  0  0
 16 33  1  0  0  0  0
 17 22  2  0  0  0  0
 17 34  1  0  0  0  0
 19 24  1  0  0  0  0
 19 36  1  0  0  0  0
 20 25  1  0  0  0  0
 20 38  1  0  0  0  0
 21 23  2  0  0  0  0
 21 39  1  0  0  0  0
 22 23  1  0  0  0  0
 22 40  1  0  0  0  0
 23 41  1  0  0  0  0
 24 25  2  0  0  0  0
 24 42  1  0  0  0  0
 25 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9613210

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
9
12
17
7
10
13
11
15
16
8
14
5
3
2
4
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
37
1 0.59
10 -0.02
11 0.18
12 0.48
13 0.18
14 -0.15
15 0.23
16 -0.15
17 -0.15
18 0.27
19 -0.15
2 -0.71
20 -0.15
21 -0.15
22 -0.15
23 -0.15
24 -0.15
25 -0.15
29 0.06
3 0.03
33 0.15
34 0.15
35 0.27
36 0.15
37 0.4
38 0.15
39 0.15
4 -0.44
40 0.15
41 0.15
42 0.15
43 0.15
5 -0.57
6 -0.49
7 -0.33
8 -0.09
9 0.11

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 2 acceptor
1 3 donor
1 4 donor
1 6 acceptor
4 3 4 5 18 cation
5 1 2 7 8 9 rings
5 3 5 14 15 18 rings
6 10 16 17 21 22 23 rings
6 14 15 19 20 24 25 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
0092AF9A00000001

> <PUBCHEM_MMFF94_ENERGY>
69.0455

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.822

> <PUBCHEM_SHAPE_FINGERPRINT>
10299344 5 17676205775276966714
10319688 140 17059225726600734670
106641 1 9655571878234405294
10951579 204 18055937419183721660
11315181 36 17561085817797467299
11646440 116 18131640005661634656
11719270 70 18413106143884138870
12091667 2 18412826902590615243
12516196 113 18131913758350625560
12838862 33 18341877593880549872
13533116 47 14045469899399679446
14170010 4 17988925587279063720
14251764 18 18186237329539183643
14251764 46 17132115745044338206
14294032 229 18117004273753044932
14933364 13 18410295805058241303
15183329 4 18409452474975738665
15198563 99 17060071293733782312
15419008 47 17632571639144286928
15461852 350 17203601619348900445
1577012 14 18129945568845392937
15849732 13 17703790331579427212
16087824 20 18338799993144641557
18681886 176 18201714089745544611
20157964 124 15698000747921078532
20281389 69 17821444668473614821
21150785 3 14692567719282507483
21267235 1 18412550924306795745
21521721 280 15430042076008791220
22956985 138 17827628155504765282
23522609 53 17677636222794101876
23559900 14 18341327873117380075
249057 3 18341611551459916159
3004659 81 18334857233665303921
335352 9 18410293639840920948
3545911 37 18413107269033019523
3633792 109 16916795036991913655
4073 2 17968382358764429187
4325135 7 17894914018783639668
4340502 62 16008749100524161226
5758199 1 17894631456674099810
59755656 215 18413392016685359990
59755656 520 17312819411913072851

> <PUBCHEM_SHAPE_MULTIPOLES>
484.6
25.31
1.62
0.84
12.63
0.16
0
1.35
0.04
1.1
0
-1.56
0.02
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
1073.457

> <PUBCHEM_SHAPE_VOLUME>
262

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$