9150
  -OEChem-10091909173D

 29 32  0     0  0  0  0  0  0999 V2000
   -0.0502   -0.2298   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2098   -1.6420   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6669   -2.0387   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3968    0.3541   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3479   -0.6952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2520    0.3244   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3527   -0.5835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8608   -2.5151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8581    1.6624   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1410   -1.9765    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7165   -0.4665    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5594    1.7052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6699   -0.0964    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2391    1.9061   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1606    0.8516    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8777    2.1698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9322    1.2701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9161   -2.6019    0.9036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9160   -2.6009   -0.9055 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7120   -3.5893    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1999    2.5195   -0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9880   -2.6610    0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4234   -1.2890    0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7856    2.4607    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5139   -0.7843    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6009    2.9314   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2256    1.0658    0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0746    3.2380    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9570    1.6288    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  4  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2  8  1  0  0  0  0
  3  5  1  0  0  0  0
  3 18  1  0  0  0  0
  3 19  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  2  0  0  0  0
  5 11  2  0  0  0  0
  6  7  1  0  0  0  0
  6 12  2  0  0  0  0
  7 10  1  0  0  0  0
  7 13  2  0  0  0  0
  8 10  2  0  0  0  0
  8 20  1  0  0  0  0
  9 14  1  0  0  0  0
  9 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 15  1  0  0  0  0
 11 23  1  0  0  0  0
 12 16  1  0  0  0  0
 12 24  1  0  0  0  0
 13 17  1  0  0  0  0
 13 25  1  0  0  0  0
 14 15  2  0  0  0  0
 14 26  1  0  0  0  0
 15 27  1  0  0  0  0
 16 17  2  0  0  0  0
 16 28  1  0  0  0  0
 17 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9150

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
2 -0.14
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 0.29
5 -0.14
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
000023BE00000001

> <PUBCHEM_MMFF94_ENERGY>
64.3792

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.48

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 16969704387594419495
10608611 8 18336826399066447077
10616163 171 18338800125338321447
10967382 1 18410575063204118660
10980938 120 18409730616967935866
1100329 8 17042888989302648824
11132069 177 18410005572089553576
11471102 20 18410852118643618654
11578080 2 13046796836834107079
12173636 292 18267300013749748452
12390115 104 18197518409114093704
12644460 14 18261961730135823579
13140716 1 18409725196851064432
13380535 76 18409728477910938978
13583140 156 16878491423656183745
138480 1 17906453221192077990
13897977 150 18410008827827510837
14144814 61 18410011005265199145
14897335 6 18411416215427238863
15196674 1 18410856559645077317
15219456 202 18408609136761866867
15442244 35 18123469380163084314
15536298 74 18342739572521466174
15775835 57 18412548725230695261
16945 1 18410855460160193575
17492 89 18411417302292322495
18186145 218 18200603505196226473
20510252 161 18125726939438288441
21267235 1 18411145718334436071
21501502 16 18410849958396667255
21524375 3 18410291432222514130
22094290 62 18338515244452304690
221490 88 18337681823218316355
22854114 111 18408605837873484105
2334 1 18122626320953431048
23366157 5 18041846108289711634
23402539 116 18270109231551414020
23463225 33 18335699412501028664
23559900 14 18271241600080268502
238 59 17612834185860256149
25 1 18409729547605527166
2748010 2 18050852422432744170
3091708 16 9263058333697939002
335352 9 18266458715798420598
350125 39 18338240473887998568
474 4 17894917372831558644
5104073 3 18409730651211643587
53812653 166 18413105061229879984
58051976 378 18413666907102412709
5939293 188 18050844420961230848
6138700 20 18267028259249853806
6333272 397 18409449197688624065
69090 78 18412822512463885471
7364860 26 18341333275695952646
7832392 63 18340485552082951918
9709674 26 18411705387054429015

> <PUBCHEM_SHAPE_MULTIPOLES>
349.85
6.94
2.66
0.62
1.22
0.46
0
-3.06
0
-0.57
0
0
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
802.876

> <PUBCHEM_SHAPE_VOLUME>
166

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$