70691262
  -OEChem-04262419223D

 24 25  0     0  0  0  0  0  0999 V2000
   -4.8982    1.6979    1.3495 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9731    0.6673    0.6208 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3711    2.3490   -0.7051 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6225   -0.5852    0.1453 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4497    0.4854   -0.1942 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1794   -1.7777    0.6074 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8339    0.3637   -0.0714 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5635   -1.8996    0.7298 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3908   -0.8289    0.3907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4067   -0.2311   -0.2157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1146   -0.9879   -1.1355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4923   -0.8110   -1.2011 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2046   -0.4608    0.0181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1112    0.1040   -0.3569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3140    0.8117    0.5282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9875   -0.3561   -0.0887 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6822    1.4593   -0.4211 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0152    1.4162   -0.5555 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5479   -2.6214    0.8756 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9971   -2.8282    1.0894 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4679   -0.9395    0.4915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6234   -1.7000   -1.7907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0826   -1.3853   -1.9089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1836    0.2580   -0.3908 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2 10  2  0  0  0  0
  2 15  1  0  0  0  0
  3 17  3  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  4 13  1  0  0  0  0
  5  7  1  0  0  0  0
  5 18  1  0  0  0  0
  6  8  2  0  0  0  0
  6 19  1  0  0  0  0
  7  9  2  0  0  0  0
  7 17  1  0  0  0  0
  8  9  1  0  0  0  0
  8 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 11  1  0  0  0  0
 10 16  1  0  0  0  0
 11 12  2  0  0  0  0
 11 22  1  0  0  0  0
 12 14  1  0  0  0  0
 12 23  1  0  0  0  0
 13 16  3  0  0  0  0
 14 15  2  0  0  0  0
 14 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70691262

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.19
10 0.38
11 -0.15
12 -0.15
13 -0.07
14 -0.15
15 0.5
16 -0.07
17 0.48
18 0.15
19 0.15
2 -0.62
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
3 -0.56
4 0.07
5 -0.15
6 -0.15
7 0.07
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 acceptor
1 3 acceptor
6 2 10 11 12 14 15 rings
6 4 5 6 7 8 9 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>
0436A9BE00000001

> <PUBCHEM_MMFF94_ENERGY>
29.4393

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.298

> <PUBCHEM_SHAPE_FINGERPRINT>
10595046 47 18412541037503180999
10912923 1 18413102857859117467
12107183 9 17621037564768679915
12236239 1 18343017787465037871
12596602 18 18261116262251143363
12616971 3 18409726223163884970
12616999 72 17489872635419939966
13167823 11 18342452625783216471
13631057 29 18119807173578514275
13675066 3 16588025701541757487
13760787 5 18335979800613805543
13955234 65 18040991809620053130
14251764 75 17172671390676578268
14252887 29 17022620849580222182
14528608 73 18341330084677514260
14774955 27 18041560360089307356
17834072 33 18412539933511963175
17844677 252 17967812695913825901
17870717 6 15913332411950077733
18785283 64 16372152093885985748
19026448 5 18343014480445851327
20279233 1 16298385743014706179
20612939 158 18334855013683741334
20645477 56 17167859789826195206
20645477 70 18188202113916377834
21033648 29 16732973219988191263
21065198 48 18413106152246635519
212847 35 18343581833115128832
2297311 6 16487261006217769029
23402539 116 17917702474889421799
23402655 69 18341611551185693966
23557571 272 16343433864207947417
23559900 14 14117794747840981622
268830 7 18261388906226668113
29717793 49 18201996595224457518
300161 21 18341885294804390919
3004659 81 17917714539975322198
34797466 226 16128092372761110040
474 4 18115307903282874908
5104073 3 18113898294974052522
542803 24 18344146990344071423
543368 44 18341893051700327101
573450 72 18059845130895271835
633830 44 18412547569921994366
77779 3 18411980243549567103
8272917 22 18339364072214947838
90127 26 17531523179287875389

> <PUBCHEM_SHAPE_MULTIPOLES>
332.62
13.44
1.79
0.99
3.3
0.31
0
4.85
0.55
-2.44
-0.13
0.95
0.06
-2.2

> <PUBCHEM_SHAPE_SELFOVERLAP>
719.157

> <PUBCHEM_SHAPE_VOLUME>
181.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$