71303155
  -OEChem-05072409453D

 22 23  0     0  0  0  0  0  0999 V2000
   -3.9528    1.8721    0.5741 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9165    0.8453    0.2580 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5553    0.2703    0.0744 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1952   -0.1634   -0.0518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2466   -0.2784   -0.0831 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9418   -0.9870    0.7910 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8386    0.7723   -0.8619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8597   -1.4684   -0.4407 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3316   -0.8746    0.8236 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2285    0.8845   -0.8291 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9751    0.0610    0.0135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2496   -1.5076   -0.4491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9737   -0.3718   -0.1044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2661    0.7690    0.2385 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3989    0.1766    0.0471 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4594   -1.7186    1.4350 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2737    1.4208   -1.5276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2916   -2.3518   -0.7141 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8999   -1.5225    1.4868 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7157    1.6183   -1.4669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7676   -2.4212   -0.7249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0576   -0.3796   -0.1042 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2  5  2  0  0  0  0
  2 14  1  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  1  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  2  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
 11 15  1  0  0  0  0
 12 13  1  0  0  0  0
 12 21  1  0  0  0  0
 13 14  2  0  0  0  0
 13 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71303155

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.19
10 -0.15
11 0.07
12 -0.15
13 -0.15
14 0.5
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>
043FFFF300000001

> <PUBCHEM_MMFF94_ENERGY>
37.9819

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.298

> <PUBCHEM_SHAPE_FINGERPRINT>
11401426 45 18186514432381468878
12236239 1 18333729126324170887
12251169 10 18334859420003571989
124424 183 16559030484832486658
12500047 106 17917988377940751414
13760787 5 17167863071840410470
14144814 61 18333729113476192251
15536298 74 18411419467160970334
15775835 57 18409169883296871057
16945 1 17167859777189096102
17834072 33 18339363075845449052
18186145 218 17894628184151463710
19026448 4 17632579370606852486
19422 9 18334858328897561191
200 152 18260258690120480991
20279233 1 16630532846814858575
20645477 56 18202005404582117913
20645477 70 16371547229367951322
21267235 1 18335710472026355339
23402539 116 18060414716077118117
23402655 69 18114454591764422021
23557571 272 17846784026384794809
23559900 14 17846221008413516878
34797466 226 17488474138434481276
4214541 1 18342176665438570476
474 4 17750798955183272740
4990 188 18272095989624359486
5104073 3 18408882915051760378
573450 72 18411691084865749674
77492 1 18333448755185710327
77779 3 18343021099275148150
9981440 41 17181656706803874296

> <PUBCHEM_SHAPE_MULTIPOLES>
291.46
8.97
1.39
0.84
4.93
0.05
-0.02
1.12
0.45
-1.26
0.05
0.04
0
-0.93

> <PUBCHEM_SHAPE_SELFOVERLAP>
636.418

> <PUBCHEM_SHAPE_VOLUME>
158.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$