19602
 OpenBabel05082101303D

 24 24  0  0  0  0  0  0  0  0999 V2000
   -0.5987    0.7302   -0.0397 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0823   -1.6492    0.5140 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7937   -0.3200    0.7854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0048   -1.5389   -0.5612 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4976    0.1975   -0.4697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0638   -0.5102   -0.2537 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2381    1.4971   -0.1970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4061   -0.6008   -0.1514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8375    0.7110    0.1582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7009    1.4834    0.2151 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8129   -2.4081    0.2089 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6337   -2.0001    1.4517 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1577    0.4316    1.2565 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5665   -0.5231    1.5402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4886   -2.5193   -0.6592 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4311   -1.3221   -1.5426 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7837    0.3880   -1.2765 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2092   -0.5520   -0.8353 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9993    1.3598    0.5776 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7379    1.8472   -1.1056 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5475    2.2794    0.1340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0182   -1.4820   -0.2778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8502    1.0511    0.3199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5162    2.5289    0.4144 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 10  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3  5  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  6  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  7  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6  8  2  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8  9  1  0  0  0  0
  8 22  1  0  0  0  0
  9 10  2  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
19602

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
30
39
8
38
25
37
23
3
40
35
17
29
27
16
15
33
24
12
20
31
9
14
13
26
19
32
10
36
18
34
6
7
11
2
5
22
28
21

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.28
10 -0.01
22 0.15
23 0.15
24 0.15
4 0.18
6 -0.04
8 -0.15
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <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>
1

>  <PUBCHEM_CONFORMER_ID>
00004C920000001E

>  <PUBCHEM_MMFF94_ENERGY>
5.1023

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.298

>  <PUBCHEM_SHAPE_FINGERPRINT>
100427 49 16608580302819075590
12897270 3 18412262826448193260
12932764 1 17386288658268182031
14325111 11 18411139142934424916
14390081 3 18412262826432394972
15775835 57 18409452496503393932
170605 34 18334860519604941914
19973954 147 18123187905233859321
20645464 45 17131249351251038082
20653085 51 18340502135410643642
21028194 46 18335143094093195862
21040471 1 18272359845938554330
23552423 10 18266173925038651579
369184 2 17095239177368342851
449060 62 18412546479326887329
5084963 1 18198616644751175122
7364860 26 18268991986404910974

>  <PUBCHEM_SHAPE_MULTIPOLES>
199.93
4.65
1.76
0.77
1.23
0.08
-0.03
-2.15
0.13
0.37
-0.01
0.19
0.1
-0.39

>  <PUBCHEM_SHAPE_SELFOVERLAP>
395.771

>  <PUBCHEM_SHAPE_VOLUME>
120.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
