62378
  -OEChem-10271504393D

 30 30  0     0  0  0  0  0  0999 V2000
    1.3578   -2.2992   -0.2070 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0292    0.0562   -0.3431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3551    0.0115   -0.8981 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8378    1.0744   -0.0214 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1778    0.6620    0.5162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4433   -0.0311    0.1775 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1544   -0.8593    0.5091 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7925   -1.1697   -0.0350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8611   -0.0057   -0.4027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9133   -0.0195    0.7068 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5455    2.5326   -0.1414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3223    0.0478    0.1392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5163    0.8882   -1.5376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4583   -0.8562   -1.5614 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9888    1.0409   -0.1152 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3288    1.0433    1.5319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3178   -0.9349    0.7873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3181    0.8244    0.8539 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2583   -1.2677    1.5183 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9250   -1.2702   -0.1490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0043   -0.8715   -1.0604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9869    0.8933   -1.0182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8089   -0.9304    1.3074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7576    0.8323    1.3791 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5350    2.7237   -0.5142 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2525    3.0059   -0.8301 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6352    3.0184    0.8355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0582    0.0351    0.9492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5224   -0.8066   -0.5153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4691    0.9657   -0.4389 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2  8  1  0  0  0  0
  3  6  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  5  1  0  0  0  0
  4 11  1  0  0  0  0
  5  7  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  9  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  9 10  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 12  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
62378

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
24
14
23
34
11
10
36
25
16
35
1
27
7
12
28
32
33
31
18
6
29
8
3
30
13
4
9
5
20
22
26
15
21
17
19

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.57
11 0.14
2 -0.12
3 0.14
4 -0.28
5 0.14
7 0.06
8 0.49

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.4

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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>
10

> <PUBCHEM_CONFORMER_ID>
0000F3AA00000002

> <PUBCHEM_MMFF94_ENERGY>
0.5698

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18410569587521645452
11471102 20 18410291415105896565
12251169 10 18412825793903263215
12346645 6 18412265046946259484
13380536 305 18338523048893308332
13922767 16 18407758131962981817
14251717 144 18410572885956613823
14252887 29 18335141951284008594
15501101 241 18187081762742771932
15775835 57 17703506691881085801
19050596 39 18271806856668134315
20201158 50 18333733502811540651
20279233 1 17894634751541646115
20559304 39 18342462525476923433
20645477 70 18410008806722355415
20871998 22 18126286342213271582
21730867 7 18335142002997461851
23048698 100 18131355198222812027
2748010 2 18051960434227826940
42 15 18260269629591776051

> <PUBCHEM_SHAPE_MULTIPOLES>
241.09
7.9
1.79
0.8
12.55
0.37
0.02
-0.02
-1.76
-2.02
0.1
0.09
0
-0.03

> <PUBCHEM_SHAPE_SELFOVERLAP>
472.334

> <PUBCHEM_SHAPE_VOLUME>
148

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
