73285
 OpenBabel05082101303D

 37 39  0  0  1  0  0  0  0  0999 V2000
    2.5383    1.3020   -0.6736 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4682    0.5231    0.3062 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0880    0.8173    0.4449 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2202   -0.4661   -0.4371 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3246    1.4528    0.3002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2682   -0.6911   -0.7603 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0018   -1.3821   -0.2424 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1832    0.8316   -0.8047 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1822    1.8181   -0.0197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6030   -1.0703   -0.2744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5995    1.2268    0.0270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2933    0.5188    1.9549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7107   -0.1253   -0.6840 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5222   -0.8798    0.0202 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3204    0.3610   -0.0673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8650   -2.3038    0.1828 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9384   -1.9330    0.7272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1848   -0.1585   -1.4952 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8775    1.3810    1.2472 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2511    2.5340    0.1232 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4665   -1.0456   -1.7819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1336   -2.3181   -0.8006 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0966   -1.6700    0.8103 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8117    1.1611   -1.7826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9696    2.1347   -1.0497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1548    2.7264    0.5953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3002    1.9347   -0.4315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9186    1.1172    1.0704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2601    1.4467    2.5383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2505    0.0361    2.1709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5084   -0.1374    2.3459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6508    0.0317   -1.7685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6997   -0.5548   -0.4851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0783   -2.9845    0.4866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8851   -2.6634    0.2710 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3417   -2.8370    0.7852 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8826   -1.9262    1.2611 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 15  1  0  0  0  0
  2 15  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  3 12  1  1  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  4 18  1  6  0  0  0
  5  8  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 14  1  0  0  0  0
  6 21  1  6  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 24  1  6  0  0  0
  9 11  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 13  1  0  0  0  0
 10 16  2  0  0  0  0
 11 13  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 15  1  0  0  0  0
 14 17  2  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
73285

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.43
10 -0.28
13 0.14
14 -0.12
15 0.71
16 -0.3
17 -0.3
2 -0.57
34 0.15
35 0.15
36 0.15
37 0.15
4 0.14
6 0.14
8 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.2

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
17

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

>  <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>
00011E4500000002

>  <PUBCHEM_MMFF94_ENERGY>
49.2165

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.44

>  <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18341603794427356039
10616163 171 18411420643528478415
10863032 1 18410289203049942075
10967382 1 18410856516827370767
11132069 177 18342176661201567020
11769659 78 18408597080572597023
12251169 10 18335701607245245204
12382932 28 18272092651733052810
12403814 3 18261395516714391813
12592029 89 18119256060828436331
13140716 1 18268435641741828506
13380535 76 18341613664314865511
13760787 19 18334299781311803902
13764800 53 16773251590778057459
14144814 61 18410857637718882918
14787075 74 17626939030432883096
15196674 1 18411980230632808951
15375462 189 18197784499422926523
15442244 35 18264767653982571550
15536298 74 18341611478260966126
15775835 57 18411705361252541352
16945 1 18338245958576897469
17492 89 18409166601763483259
18186145 218 18260548874921550999
19591789 44 15957253850929975197
200 152 17846494846352682877
20510252 161 18060706090995494659
20525323 117 17917436389028465451
21267235 1 18410582794135072406
21501502 16 18410294718109762125
2334 1 18412832394946360758
23402539 116 18411971460847713053
23463225 33 18409448051006202620
23557571 272 16702303472881968519
23559900 14 18272648996691554086
2748010 2 18201174156052526711
296302 2 18060135427360021681
3312278 4 18411983593576435787
34934 24 18410849958280375940
4340502 62 16950854592423397569
5104073 3 18411698759813916291
69090 78 18335419011545944245
7364860 26 18200314295500757486
74978 22 18335991878125190990
81228 2 16915398610180517177
9709674 26 18342179942425134983

>  <PUBCHEM_SHAPE_MULTIPOLES>
338.11
6.61
2.04
1.04
2.25
0.57
-0.38
0.18
0.12
-0.66
-0.14
-0.17
-0.09
-0.44

>  <PUBCHEM_SHAPE_SELFOVERLAP>
721.1

>  <PUBCHEM_SHAPE_VOLUME>
187.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
