62378
 OpenBabel05082101303D

 30 30  0  0  0  0  0  0  0  0999 V2000
    1.8040    2.0501    0.2594 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7066    0.0881   -0.5284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3581    0.7809   -1.3112 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9736   -1.2084   -0.3231 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1665   -1.4696    0.5508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2622    1.6724   -0.4564 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6910   -0.0911    0.9247 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7398    0.8299    0.2214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0546    0.8897    0.5955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9367   -0.1760   -0.0560 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2248   -2.3812   -0.8617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6945   -0.9847    0.9851 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1390    1.4218   -2.0518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9459    0.0782   -1.9076 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8822   -2.0330    1.4461 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9301   -2.0429    0.0141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6834    2.4561    0.0442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9651    2.1923   -1.1197 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7085    0.0657    0.5559 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6471    0.0763    2.0045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6834    1.5907    1.1577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3745    0.4275    1.3202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6526    0.2990   -0.7368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3490   -0.8826   -0.6448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5499   -2.0963   -1.5775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2532   -2.9319   -0.0454 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9100   -3.0595   -1.3807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3258   -1.7345    0.4979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3395   -0.3391    1.5896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0037   -1.5061    1.6555 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>
0000F3AA0000000E

>  <PUBCHEM_MMFF94_ENERGY>
2.323

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.298

>  <PUBCHEM_SHAPE_FINGERPRINT>
11031198 65 9871456668977603625
11471102 22 18410292501590119907
12251169 10 18411696599535088475
12382932 28 18051971424632438313
12400797 245 18260548943825832131
12423570 1 10005829028701012284
12696612 119 18341329998509123292
14617773 55 17627484344881510598
15775835 57 16988832882827905801
16945 1 18339349838339459286
17834072 14 18260819415607656791
17990270 104 18267022760699450643
20201158 50 18337667491254775691
20653085 51 14261057861459937018
20724930 14 18411705382817094147
23419403 2 8860158636181668630
25 1 9943806711633572981
2748010 2 18124576605937213478
568465 68 18057586695077332042
576247 118 16336411038216919311
58554843 112 18261681462161058131

>  <PUBCHEM_SHAPE_MULTIPOLES>
241.09
4.62
2.16
1.09
3.38
0.33
-0.09
0.86
2.07
-0.42
-0.3
0.1
0.1
0.4

>  <PUBCHEM_SHAPE_SELFOVERLAP>
474.917

>  <PUBCHEM_SHAPE_VOLUME>
146.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
