6437460
 OpenBabel05082101313D

 39 39  0  0  1  0  0  0  0  0999 V2000
    4.4489    0.0547    0.9216 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6832    0.4834    0.5171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0067   -0.8963    0.2209 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1825   -1.8484   -0.0742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9781    0.3542   -0.2639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0308   -0.8984   -0.9648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2397   -0.9224   -0.5756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9968    0.6029    2.0216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8402    1.6926    0.0916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8559    1.5167   -0.5740 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1420    0.0013   -0.7066 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2918   -0.3048   -0.0724 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4225    0.6795    0.1505 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4932   -1.6992    0.4686 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0154    1.1842   -1.1605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4690   -1.2605    1.1067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5297   -2.3507    0.8353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9308   -2.6114   -0.8171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5321   -0.5511   -1.8780 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2975   -1.9167   -1.2000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1256   -1.2592   -1.0950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0726    0.6096    2.6110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5391    1.5287    2.2455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6104   -0.2312    2.3814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3711    2.6139    0.3732 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1080    1.7612    0.6319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7292    1.7784   -0.9932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1327    2.0469    0.3423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7813    1.2007   -1.0668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3474    2.2174   -1.2431 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1244    0.9742   -1.1902 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0554    1.5342    0.7309 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3791   -2.1548    0.0129 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6346   -1.6670    1.5545 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6632   -2.3860    0.2935 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8724    1.8368   -0.9598 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3933    0.3525   -1.7664 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2891    1.7471   -1.7544 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1459    0.0255    1.8454 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 39  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3 16  1  1  0  0  0
  4  7  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5  7  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 12  2  0  0  0  0
 11 31  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 32  1  1  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6437460

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
5
33
62
65
2
30
66
31
51
61
35
50
13
57
49
54
56
64
17
69
45
55
67
28
21
29
36
59
52
26
44
12
41
68
39
15
6
58
34
60
70
72
40
10
9
38
16
71
46
25
43
23
63
11
1
42
37
48
18
47
53
19
14
20
8
32
7
22
27
4
24
3

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.68
10 0.14
11 -0.29
12 -0.28
13 0.42
14 0.14
2 0.14
21 0.15
31 0.15
39 0.4
4 0.14
5 -0.28
6 0.14
7 -0.29

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 1 donor
1 14 hydrophobe
3 2 8 9 hydrophobe
5 2 3 4 5 7 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

>  <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>
00623A540000003E

>  <PUBCHEM_MMFF94_ENERGY>
45.3092

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

>  <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18342181085266263116
11132069 177 18342738516038626116
12500047 106 18408876339277403279
12932764 1 18264222347675668006
13024252 1 16370727050092128883
13296908 3 14490475309302658826
13675066 3 17313671443055679485
13764800 53 17274557450441958171
14123260 362 18272102577418616465
14144814 61 18341896281568188850
15309172 13 16845576434766221934
15669948 3 18272927258442260727
15775835 57 18410576162699883281
16945 1 18411430491861549045
18186145 218 18201732708191421734
200 152 18341322362015125142
20279233 1 14851600011993728026
20449540 30 18271249421067735689
20510252 161 18060143145674904043
20528008 55 18342451526091720852
20645477 56 18334858294975562517
21501502 16 17416419666114863551
2306618 200 18343022177174965129
23402539 116 17988912388433145727
23557571 272 17774173416784793879
23559900 14 18270959029997712766
296302 2 17530686532490872876
369184 2 18335424543347757387
4175511 318 18343015597358719453
7364860 26 18199749142297814926

>  <PUBCHEM_SHAPE_MULTIPOLES>
302.82
7.56
1.74
1.21
5.42
0.19
-0.41
-1.86
0.48
-0.55
0.12
-0.13
-0.2
-0.53

>  <PUBCHEM_SHAPE_SELFOVERLAP>
603.976

>  <PUBCHEM_SHAPE_VOLUME>
183.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
