5370602
  -OEChem-10261508363D

 30 30  0     0  0  0  0  0  0999 V2000
    1.7729   -2.8358   -0.5216 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1739    0.2554    0.0105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9991   -0.0387    0.9634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6640    0.3570   -1.4290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9144    1.5409    0.3883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2136   -1.2626    0.5649 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0737   -1.3090    0.1763 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9367   -0.1248    0.0863 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6793    0.2660    1.1922 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9986    0.5878   -1.1035 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6156   -2.6539   -0.1612 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4997    1.3909    1.1067 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8190    1.7126   -1.1890 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5695    2.1142   -0.0840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8886   -0.5762    0.0622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3910   -0.2021    1.9752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3564    0.8464    1.0304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2276   -0.5815   -1.7836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4916    0.5934   -2.1077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9202    1.1534   -1.5328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2529    2.4119    0.3304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7638    1.7132   -0.2811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3002    1.4758    1.4109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7859   -2.1885    0.6128 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6344   -0.2886    2.1259 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4269    0.2817   -1.9755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0897   -3.4972   -0.0695 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0841    1.7036    1.9671 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8749    2.2748   -2.1167 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2086    2.9898   -0.1508 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2 15  1  0  0  0  0
  3  6  1  0  0  0  0
  3 16  1  0  0  0  0
  3 17  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6  7  2  0  0  0  0
  6 24  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 12  1  0  0  0  0
  9 25  1  0  0  0  0
 10 13  2  0  0  0  0
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 14  2  0  0  0  0
 12 28  1  0  0  0  0
 13 14  1  0  0  0  0
 13 29  1  0  0  0  0
 14 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5370602

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
7
3
6
5
4
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.57
10 -0.15
11 0.5
12 -0.15
13 -0.15
14 -0.15
24 0.15
25 0.15
26 0.15
27 0.06
28 0.15
29 0.15
3 0.14
30 0.15
6 -0.29
7 -0.01
8 0.03
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0051F2EA00000002

> <PUBCHEM_MMFF94_ENERGY>
31.064

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18411419514036235126
10465860 228 18340210674498125217
11725454 13 16485257734439020752
12138202 97 17700422660955499932
12500047 106 18126566967076529848
13132413 78 17766573356290462312
13134695 92 18051970320857719175
13380537 58 18052822743264654972
13764800 53 18264503938948870377
14181834 199 18341320094399337542
14648413 74 18261408714637092219
15490181 8 18336262448275181331
15775835 57 17969786469578273457
16945 1 18340768135309223418
18410436 195 17910114612028806506
20671657 1 18339931411392421239
21524375 3 18189611812102327635
21947302 44 18334297531049562587
230 275 18409730655686087961
23402539 116 17551791846954007039
23419403 2 17836060301001570862
2748010 2 18265350562475080478
305870 269 18412824698359516042
7364860 26 18270120102203343139
81228 2 17190107548721393522

> <PUBCHEM_SHAPE_MULTIPOLES>
282.24
5.09
2.68
1.26
4.27
1.83
-0.13
-3.67
0.37
-1.48
-0.4
-0.13
-0.33
0.1

> <PUBCHEM_SHAPE_SELFOVERLAP>
572.653

> <PUBCHEM_SHAPE_VOLUME>
164.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
