66600
 OpenBabel05082101303D

 24 24  0  0  0  0  0  0  0  0999 V2000
   -0.6008   -0.2670   -0.9904 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2814   -2.3562   -0.2208 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8640    1.3732    0.0689 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5478    0.8680    0.5952 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7735   -0.6418    0.6054 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1993    1.0612   -0.0392 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6073   -0.0852   -0.3978 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5221   -1.1742   -0.0287 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6532    2.4354   -0.2136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6826    0.2120   -0.2728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6175   -0.9357    0.0400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8197   -0.4896    0.8539 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3303    1.3718    0.0177 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5624    1.2693    1.6143 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8711   -1.0253    1.6248 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6459   -0.9205    0.0077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0702    2.5016   -1.0308 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4645    3.1221   -0.4816 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2074    2.8000    0.7164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9591   -1.3699   -0.9054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0617   -1.6932    0.6027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4015    0.2653    0.3146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5079   -0.0530    1.8085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4746   -1.3406    1.0644 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 10  1  0  0  0  0
  2  8  2  0  0  0  0
  3 10  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  8  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  7  2  0  0  0  0
  6  9  1  0  0  0  0
  7  8  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
66600

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
14
18
13
10
15
9
3
17
5
16
12
6
7
11
8
4
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.23
10 0.66
11 0.06
2 -0.57
3 -0.57
4 0.14
5 0.06
6 -0.28
7 0.09
8 0.49
9 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 12 hydrophobe
1 2 acceptor
1 3 acceptor
5 4 5 6 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>
0001042800000012

>  <PUBCHEM_MMFF94_ENERGY>
25.2973

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18410568522169334976
11471102 22 18408887351652645866
12251169 10 18342464768008696475
12382932 28 18266169543992291600
12423570 1 10393157369877921348
12696612 119 18411704309006665917
14251717 144 18267016335924520951
15501101 241 18187365475613617541
15775835 57 17775004664639041529
161256 15 18199750237471653814
16945 1 18339918307098937693
17990270 104 18408322163878903162
20201158 50 18334574659466797627
20559304 39 18411428331683163033
20645477 70 18262232339552409879
20653091 64 18187086152394611392
20871998 22 18269560429521244694
2748010 2 18268422430427376102
29004967 10 18336820905808348848
528862 383 18118116098581792936

>  <PUBCHEM_SHAPE_MULTIPOLES>
229.35
4.81
2.03
0.81
3.94
0.31
-0.03
-0.95
-1.65
-0.94
0.15
0.1
-0.03
0.1

>  <PUBCHEM_SHAPE_SELFOVERLAP>
465.946

>  <PUBCHEM_SHAPE_VOLUME>
135.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
