46312080
  -OEChem-05052416073D

 22 23  0     0  0  0  0  0  0999 V2000
   -4.9341    0.6985   -0.0873 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3293    0.4952   -0.0870 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1895    2.2770   -0.3898 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9130   -0.2308    0.0423 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4962   -0.5550    0.0870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7350   -0.8217   -0.9174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4497    0.6741    0.9582 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9222   -1.8571    0.2951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0932   -0.5077   -0.9613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8079    0.9882    0.9144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6297    0.3973   -0.0454 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2915   -2.0963    0.3267 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6533    0.2240   -0.0501 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1803   -1.0414    0.1518 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5002    1.3558   -0.2373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3357   -1.5253   -1.6443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8256    1.1424    1.7158 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2259   -2.6775    0.4364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7333   -0.9666   -1.7091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2263    1.6921    1.6278 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6654   -3.1029    0.4885 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2506   -1.2193    0.1753 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2  5  1  0  0  0  0
  2 13  2  0  0  0  0
  3 15  3  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  2  0  0  0  0
  6  9  1  0  0  0  0
  6 16  1  0  0  0  0
  7 10  2  0  0  0  0
  7 17  1  0  0  0  0
  8 12  1  0  0  0  0
  8 18  1  0  0  0  0
  9 11  2  0  0  0  0
  9 19  1  0  0  0  0
 10 11  1  0  0  0  0
 10 20  1  0  0  0  0
 12 14  2  0  0  0  0
 12 21  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
46312080

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.19
10 -0.15
11 0.19
12 -0.15
13 0.38
14 -0.15
15 0.48
16 0.15
17 0.15
18 0.15
19 0.15
2 -0.62
20 0.15
21 0.15
22 0.15
3 -0.56
5 0.31
6 -0.15
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
02C2AA9000000001

> <PUBCHEM_MMFF94_ENERGY>
37.3809

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10465860 71 16487258802219324336
10980938 120 18411981338845121608
11471102 20 18335139752666830750
12236239 1 18202560644488948579
12346645 44 18411982494149067660
13760787 19 18272086123773335191
13760787 5 18271803489513884213
14144814 61 18201435827130168475
14415576 193 18410293584111762996
14897335 6 18410855499194434578
15342168 16 18042131006101987796
15442244 35 18053102826556001794
15669948 3 17704063023627579351
15775835 57 18342178881604830524
16945 1 18262235508958705986
1813 80 17981331084568307798
18186145 218 18408039593917731710
19026448 4 17749675099896581859
19422 9 18201435857131804935
20279233 1 16805326574000901899
204376 136 18187931758751849644
20559304 39 18059288751977887626
20645476 183 18201154451180312191
20645477 70 18338796719413581055
21499 59 18336265751310247140
21524375 3 18338513157720587090
21639500 275 18336253617932846396
2255824 54 18337953381542925354
22854114 111 18408604742888880288
22926399 37 18412545439908079721
23048698 100 18411982429719257587
23402655 69 18343019969334888949
23559900 14 18059285457727805130
25 1 18336264634755952108
449060 50 18261115183934809037
474 4 18334859463043253376
5104073 3 18335421270524624043
57096353 35 18130496535159524511
633830 44 18412550898579190406
7364860 26 18342459197515449118
77492 1 18202278070132504931
84936 182 18272366507960442552
9981440 41 17838040860983177944

> <PUBCHEM_SHAPE_MULTIPOLES>
291.46
7.85
1.87
0.88
2.33
0.03
0
-3.43
-0.79
-2.33
0.04
0.45
-0.01
-0.96

> <PUBCHEM_SHAPE_SELFOVERLAP>
636.482

> <PUBCHEM_SHAPE_VOLUME>
158.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$