9874188
  -OEChem-08092309073D

 81 87  0     1  0  0  0  0  0999 V2000
   -6.3033   -0.1063    0.0393 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1727    1.8405    0.1822 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9769    1.0993    0.4872 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2715   -3.7595    0.1019 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1113   -2.3527   -0.1922 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1601    3.6667    1.3822 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6371   -1.1298   -0.8198 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4247    2.6858    0.4279 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6101    5.6751   -1.1790 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4290    7.6406    0.3295 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4623   -2.8641   -0.6597 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1239    0.8308    0.5599 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2009   -4.7446   -0.5613 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4758   -1.5588   -0.2771 N   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2095   -0.7668    0.9210 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1252    0.4327    0.6623 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.9249   -1.4089   -0.4536 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7625   -0.3373    1.1348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5207    1.5576   -0.2022 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3022    0.7120    0.1305 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0330   -2.9477   -0.2505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7756   -2.4423    0.3040 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9296   -3.8620    0.5720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2303    1.5042   -0.6584 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6271    1.3890   -1.7193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4420    2.9985   -0.9251 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3335    3.8712    0.0643 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2148    1.1411   -0.4230 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8364    3.5815   -0.0050 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1751    2.1103   -0.0860 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5991   -0.2082   -0.5101 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0883    5.3240   -0.2292 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5061    1.7166    0.1324 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9256   -0.5917   -0.2824 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8797    0.3712    0.0374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9664   -3.2791    0.4589 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7467    6.3172    0.7047 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3027   -2.0165   -0.3851 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2857   -0.0156    0.2753 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7091   -2.4043   -0.1531 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6662   -1.4387    0.1650 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0817   -3.7500   -0.2540 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9961   -1.8184    0.3822 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4082   -4.1242   -0.0372 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3632   -3.1606    0.2803 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5345   -5.3779    0.5283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5588   -1.3024    1.8135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4190    0.8626    1.6280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1660   -1.4403   -1.5228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0809   -1.1955    1.1303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6835    0.0932    2.1429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0895    2.4684    0.0255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3160    0.2646   -0.8694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9939   -3.0297    0.0850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0439   -3.3042   -1.2886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7983   -2.2145    1.3787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6133   -4.9023    0.4449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8885   -3.6346    1.6434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5601    0.9805   -1.5665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6720    1.3569   -2.0428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1308    0.4842   -2.0792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1395    2.2305   -2.2242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5079    3.2448   -0.8888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0998    3.2228   -1.9455 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2653    4.0716   -0.8894 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3158    3.9961    0.8907 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4895    4.0004    2.0230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9401   -3.1410    1.5444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9886   -3.0978    0.1148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7011   -4.3087    0.2006 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4098    6.1648    1.7326 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8326    6.2164    0.6524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2341   -0.8233   -0.5253 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1665    3.5368    0.0405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5276    7.7598    0.4578 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7595   -1.0862    0.6310 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7066   -5.1664   -0.1149 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3953   -3.4545    0.4485 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1423   -4.6470    1.2429 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6998   -5.9602    0.1285 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2229   -6.0590    1.0384 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 17  1  0  0  0  0
  2 19  1  0  0  0  0
  2 20  1  0  0  0  0
  3 20  1  0  0  0  0
  3 24  1  0  0  0  0
  4 22  1  0  0  0  0
  4 23  1  0  0  0  0
  5 22  1  0  0  0  0
  5 36  1  0  0  0  0
  6 27  1  0  0  0  0
  6 67  1  0  0  0  0
  7 31  1  0  0  0  0
  7 73  1  0  0  0  0
  8 33  1  0  0  0  0
  8 74  1  0  0  0  0
  9 32  2  0  0  0  0
 10 37  1  0  0  0  0
 10 75  1  0  0  0  0
 11 38  2  0  0  0  0
 12 39  2  0  0  0  0
 13 42  1  0  0  0  0
 13 46  1  0  0  0  0
 14 15  1  0  0  0  0
 14 17  1  0  0  0  0
 14 21  1  0  0  0  0
 15 16  1  0  0  0  0
 15 18  1  0  0  0  0
 15 47  1  0  0  0  0
 16 19  1  0  0  0  0
 16 48  1  0  0  0  0
 17 22  1  0  0  0  0
 17 49  1  0  0  0  0
 18 20  1  0  0  0  0
 18 50  1  0  0  0  0
 18 51  1  0  0  0  0
 19 25  1  0  0  0  0
 19 52  1  0  0  0  0
 20 53  1  0  0  0  0
 21 23  1  0  0  0  0
 21 54  1  0  0  0  0
 21 55  1  0  0  0  0
 22 56  1  0  0  0  0
 23 57  1  0  0  0  0
 23 58  1  0  0  0  0
 24 26  1  0  0  0  0
 24 28  1  0  0  0  0
 24 59  1  0  0  0  0
 25 60  1  0  0  0  0
 25 61  1  0  0  0  0
 25 62  1  0  0  0  0
 26 27  1  0  0  0  0
 26 63  1  0  0  0  0
 26 64  1  0  0  0  0
 27 29  1  0  0  0  0
 27 32  1  0  0  0  0
 28 30  2  0  0  0  0
 28 31  1  0  0  0  0
 29 30  1  0  0  0  0
 29 65  1  0  0  0  0
 29 66  1  0  0  0  0
 30 33  1  0  0  0  0
 31 34  2  0  0  0  0
 32 37  1  0  0  0  0
 33 35  2  0  0  0  0
 34 35  1  0  0  0  0
 34 38  1  0  0  0  0
 35 39  1  0  0  0  0
 36 68  1  0  0  0  0
 36 69  1  0  0  0  0
 36 70  1  0  0  0  0
 37 71  1  0  0  0  0
 37 72  1  0  0  0  0
 38 40  1  0  0  0  0
 39 41  1  0  0  0  0
 40 41  2  0  0  0  0
 40 42  1  0  0  0  0
 41 43  1  0  0  0  0
 42 44  2  0  0  0  0
 43 45  2  0  0  0  0
 43 76  1  0  0  0  0
 44 45  1  0  0  0  0
 44 77  1  0  0  0  0
 45 78  1  0  0  0  0
 46 79  1  0  0  0  0
 46 80  1  0  0  0  0
 46 81  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9874188

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
18
6
20
14
10
21
15
12
8
17
16
19
5
23
13
4
2
22
11
24
3
9
25
7

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
50
1 -0.56
10 -0.68
11 -0.57
12 -0.57
13 -0.36
14 -0.81
15 0.27
16 0.28
17 0.55
19 0.28
2 -0.56
20 0.56
21 0.27
22 0.56
23 0.28
24 0.42
27 0.34
28 -0.14
29 0.14
3 -0.56
30 -0.14
31 0.08
32 0.45
33 0.08
34 0.09
35 0.09
36 0.28
37 0.34
38 0.4
39 0.4
4 -0.56
40 0.09
41 0.09
42 0.08
43 -0.15
44 -0.15
45 -0.15
46 0.28
5 -0.56
6 -0.68
67 0.4
7 -0.53
73 0.45
74 0.45
75 0.4
76 0.15
77 0.15
78 0.15
8 -0.53
9 -0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
23
1 1 acceptor
1 10 acceptor
1 10 donor
1 11 acceptor
1 12 acceptor
1 13 acceptor
1 14 cation
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 6 donor
1 7 donor
1 8 donor
1 9 acceptor
5 1 14 15 16 17 rings
6 2 15 16 18 19 20 rings
6 24 26 27 28 29 30 rings
6 28 30 31 33 34 35 rings
6 34 35 38 39 40 41 rings
6 4 14 17 21 22 23 rings
6 40 41 42 43 44 45 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
46

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

> <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>
81

> <PUBCHEM_CONFORMER_ID>
0096AB0C00000001

> <PUBCHEM_MMFF94_ENERGY>
158.5778

> <PUBCHEM_FEATURE_SELFOVERLAP>
117.291

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 18410575067836871500
10622 236 17915443112182492695
11062273 19 18335990877873078204
11093857 51 17320441398030944645
11136131 41 17689706880460056984
11227688 84 18339624673249251789
117089 54 18410860940623249087
11963148 33 18335697192515730938
12013929 94 18410294710432872818
12107183 9 18270132206244246585
12841400 136 18408041827675882563
13248334 5 18122627420550487752
13782708 43 18040152937660231731
13811026 1 18410004416759415502
14068700 675 18261114028667786342
14394314 77 18339366249926566171
15264996 151 18408322177112413107
15320467 1 18122627420450208970
15351339 4 17895748500607104003
15361156 5 18043550334332874576
15400415 2 17330554758092494929
15911013 46 18192710043112921166
15927050 60 17260752266270685900
16096371 109 17841142570110744553
16664035 1 18410295852292384161
16992752 21 18339091380899746342
18393751 57 17840001255967437160
18608769 82 18339078178233782674
19246450 95 17982188725460970033
19301679 30 18339922624047634574
19311894 1 18265897952421650985
19315092 285 17917714595471787282
19319366 153 17623571265056672141
22311459 1 18122626312453336300
23559900 14 18338509863613059713
24771750 20 17827364594018994780
2747138 104 18269549460870934130
3383291 50 17474105402243927968
4046055 25 18261958453282089628
4616759 239 17481123620093316442
4756088 132 18121769539488363062
6004065 56 18337390547078185555
6057620 51 18335148596616182852
6697151 62 18266995372352225213
6698420 124 17047672977729177000
7970288 3 18410573955208265730
9555976 147 17489319533921318593
9962374 69 18196366142930509007

> <PUBCHEM_SHAPE_MULTIPOLES>
865.38
19.86
9.43
0.92
16.57
11.99
0.06
-33.14
-1.71
-3.21
-0.68
0.5
0.34
1.16

> <PUBCHEM_SHAPE_SELFOVERLAP>
1920.452

> <PUBCHEM_SHAPE_VOLUME>
453.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
