154101
  -OEChem-10221901543D

 36 37  0     1  0  0  0  0  0999 V2000
   -0.1941    2.1277    0.9168 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1159    2.7647   -1.2749 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4563    0.4805   -0.3497 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2347   -0.2385    0.0333 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3444   -1.7269   -0.3253 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0388    0.3962   -0.6743 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5803   -2.3586    0.3096 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8280   -1.5499   -0.0278 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6384   -0.0732    0.3110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2773   -0.2702   -0.3023 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0044    1.8986   -0.4166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4452   -0.7460    0.9824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2645   -0.3797   -1.2606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6517   -1.3574    1.3233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4711   -0.9911   -0.9197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6646   -1.4799    0.3722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2727    3.5038    1.3027 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1535   -0.1345    1.1217 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4065   -1.8457   -1.4156 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4729   -2.3017    0.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1833    0.2777   -1.7590 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6968   -3.3904   -0.0398 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4524   -2.3989    1.3983 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6880   -1.9494    0.5212 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0533   -1.6559   -1.0967 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3798    1.4653   -0.0984 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5625    0.0610    1.3971 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5213    0.4852   -0.0184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7025   -0.6480    1.7647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1235    0.0000   -2.2680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8058   -1.7320    2.3311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2603   -1.0856   -1.6599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6046   -1.9542    0.6382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1170    3.9891    0.8040 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6643    4.0169    1.0664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4326    3.5447    2.3833 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 17  1  0  0  0  0
  2 11  2  0  0  0  0
  3  4  1  0  0  0  0
  3  9  1  0  0  0  0
  3 26  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 18  1  0  0  0  0
  5  7  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 21  1  0  0  0  0
  7  8  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8  9  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 29  1  0  0  0  0
 13 15  2  0  0  0  0
 13 30  1  0  0  0  0
 14 16  2  0  0  0  0
 14 31  1  0  0  0  0
 15 16  1  0  0  0  0
 15 32  1  0  0  0  0
 16 33  1  0  0  0  0
 17 34  1  0  0  0  0
 17 35  1  0  0  0  0
 17 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
154101

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.43
10 -0.14
11 0.66
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 0.28
2 -0.57
26 0.36
29 0.15
3 -0.9
30 0.15
31 0.15
32 0.15
33 0.15
4 0.27
6 0.2
9 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 2 acceptor
1 3 cation
1 3 donor
6 10 12 13 14 15 16 rings
6 3 4 5 7 8 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
000259F500000001

> <PUBCHEM_MMFF94_ENERGY>
33.6812

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

> <PUBCHEM_SHAPE_FINGERPRINT>
104564 63 18270130010750917260
10618630 7 18410293584212314446
108231 29 18336266846342648706
11578080 2 17272819144350006481
11582403 64 16098743220940289077
12506688 2 18334862765524951018
13132413 78 18201166519864671617
13134695 92 18271517706363586181
13275264 69 18201439112690466512
13533116 47 18050579731624860835
14817 1 13413875033890264845
15906896 17 17839462185287517993
16945 1 18115880761377467679
17841504 4 18339365291911293635
19591789 44 17181389512639947180
200 152 18410285896131378750
20201158 50 18113898273098645803
20361792 2 18273210911041041991
20645477 70 17971746929397693223
21041028 32 18341060674417100801
21061003 4 18410014372662120299
21296965 67 18409445886437825767
21501502 16 18120656829962850938
21524375 3 16907220799275786705
21731228 192 17262167925797779264
22112679 90 17915488105837339441
23175994 123 18261115175207938895
23388829 49 18343306997651325388
23419403 2 17180462370750493356
23526113 38 17895461618329006211
23557571 272 18341052896073026822
23558518 356 17765153869319605085
23559900 14 17895744111593040618
2748010 2 18337381669460042438
3286 77 18192434280506251503
3729539 64 17391952475018853212
458136 41 17469625343447571433
5104073 3 18051119304240043522
5493415 88 18189055459282203779
568465 68 18117285954365056122
7364860 26 18124031492750837657
77492 1 17560526221564943215
81228 2 18120384159025285009

> <PUBCHEM_SHAPE_MULTIPOLES>
333.13
5.78
3.17
1.21
1.27
3.32
0.07
-4.83
0.14
0.43
0.78
-0.78
0.35
0.02

> <PUBCHEM_SHAPE_SELFOVERLAP>
692.03

> <PUBCHEM_SHAPE_VOLUME>
188.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$