9178
  -OEChem-10091911133D

 35 39  0     0  0  0  0  0  0999 V2000
    0.0000   -0.4000   -0.0008 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1845    0.2531   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1845    0.2531   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2155    1.6561   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2156    1.6561   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4111   -0.4475   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4110   -0.4474   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.3453   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6427    0.2571    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6427    0.2570    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4335    2.3475    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4335    2.3474   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    1.6533    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6372    1.6532    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4625   -1.8577   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4625   -1.8577   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8578   -0.4481    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8577   -0.4481    0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6779   -2.5454   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6779   -2.5453    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8747   -1.8410    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8746   -1.8410    0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4351   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4551    3.4353    0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4552    3.4352   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5682    2.2158    0.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5682    2.2158    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5475   -2.4477   -0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5476   -2.4477   -0.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8067    0.0847    0.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8067    0.0847    0.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6858   -3.6314   -0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6859   -3.6314    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8209   -2.3737    0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8209   -2.3735    0.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  3  5  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  4 11  1  0  0  0  0
  5  8  1  0  0  0  0
  5 12  1  0  0  0  0
  6  9  1  0  0  0  0
  6 15  2  0  0  0  0
  7 10  1  0  0  0  0
  7 16  2  0  0  0  0
  8 23  1  0  0  0  0
  9 13  1  0  0  0  0
  9 17  2  0  0  0  0
 10 14  1  0  0  0  0
 10 18  2  0  0  0  0
 11 13  2  0  0  0  0
 11 24  1  0  0  0  0
 12 14  2  0  0  0  0
 12 25  1  0  0  0  0
 13 26  1  0  0  0  0
 14 27  1  0  0  0  0
 15 19  1  0  0  0  0
 15 28  1  0  0  0  0
 16 20  1  0  0  0  0
 16 29  1  0  0  0  0
 17 21  1  0  0  0  0
 17 30  1  0  0  0  0
 18 22  1  0  0  0  0
 18 31  1  0  0  0  0
 19 21  2  0  0  0  0
 19 32  1  0  0  0  0
 20 22  2  0  0  0  0
 20 33  1  0  0  0  0
 21 34  1  0  0  0  0
 22 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9178

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.62
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 0.31
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 0.31
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
8 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
6 1 2 3 4 5 8 rings
6 2 4 6 9 11 13 rings
6 3 5 7 10 12 14 rings
6 6 9 15 17 19 21 rings
6 7 10 16 18 20 22 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
000023DA00000001

> <PUBCHEM_MMFF94_ENERGY>
78.0014

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.56

> <PUBCHEM_SHAPE_FINGERPRINT>
10616163 171 18412827984009887391
10622 236 17629177584726632455
10693767 8 17983837138151595639
10967382 1 18266458891580758500
1100329 8 18196656203066796833
11405975 8 18341897363815740177
11963148 33 17975689807743496378
12107183 9 17979921505685205505
12403259 226 18410569591400745316
12633257 1 18271537390156193873
13140716 1 18342459196872007505
13167823 11 18410854360616884803
13533116 47 18270679882882239771
13544653 18 18335426815327298291
13583140 156 17845919827499501000
138480 1 14880034022285416105
14341114 176 18411987952815085065
14866123 147 17406276525546478448
15196674 1 18410573985151710981
15352361 1 18410855460165338415
15442244 35 18411139095505265800
15536298 74 18413106177905786456
17492 89 18410293631188319123
17804303 29 18340770355728187557
17857418 61 18411133640896838803
1813 80 17385723607848900284
19141452 34 18338238141963681169
19591789 44 18410573985151743463
200 152 18201717353451242873
20261772 1 17917708032672419086
20281475 54 18410578387498581076
20645477 70 18334853965421538194
21065198 57 18411418392986636177
21267235 1 18410864260516411138
21279426 13 18335976494364570869
21673915 165 18410854390913491690
221490 88 18408890667515045706
22393880 68 17968646143071020765
23559900 14 18411410713553280648
2871803 45 18334008423530916419
3004659 81 18187361038785942878
335352 9 18338797819600221365
3421961 26 18340484560214622976
350125 39 18411421712922262560
4214541 1 18410856521169758689
4280585 95 17764882295076858470
46194498 28 17315063596775499207
463206 1 18195808694091767591
5104073 3 18342175557289646672
633830 44 16805332071427671980
6823239 73 18059025964921093798
9709674 26 18335143136774097067
9981440 41 17398391313289000280

> <PUBCHEM_SHAPE_MULTIPOLES>
447.77
10.55
3.15
0.61
0
0.11
0
5.62
0
0
0
0
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
1045.44

> <PUBCHEM_SHAPE_VOLUME>
225.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$