62328
 OpenBabel05082101303D

 37 37  0  0  1  0  0  0  0  0999 V2000
    1.9205   -0.2100   -0.4519 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0963   -0.1213    1.8471 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4130   -0.4287    0.0683 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8449   -1.1491   -0.4112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5951   -1.3963    0.1835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7680    0.7339   -0.8726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8430   -0.6856    0.7169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0814    0.6686    0.0973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1399    1.2926   -0.6313 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6457   -1.7198   -1.8151 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -2.2550    0.5666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4290    1.2799    0.3428 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2335    0.3818    0.7405 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7802    1.7647    0.4741 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5107    1.8444   -0.8551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2592    0.0035    1.0661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3733   -2.2373    0.8487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8554   -1.8205   -0.7927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7461    0.4519   -1.9279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0426    1.5453   -0.7464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7507   -0.5573    1.8027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7113   -1.3326    0.5429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3551    2.2594   -1.0788 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5461   -2.2799   -2.1023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1899   -2.4179   -1.8999 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5590   -0.9485   -2.5851 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9632   -2.0507    1.6066 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3132   -2.4650    0.5324 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7253   -3.1927    0.3166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2170    0.6399   -0.0671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5258    2.2670   -0.1213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6008    1.3986    1.4175 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9545    2.4816    0.5062 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4830    2.0045    1.2794 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8220    1.7456   -1.7010 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0088    2.8147   -0.9506 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2723    1.0620   -0.9407 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 13  1  0  0  0  0
  2 13  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 16  1  1  0  0  0
  4 10  1  0  0  0  0
  4 11  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  9  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7  8  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8  9  2  0  0  0  0
  8 12  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
62328

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
2
41
30
34
13
42
32
36
5
18
33
38
21
22
37
20
29
10
40
39
26
8
3
43
31
25
35
14
28
17
24
4
9
16
11
19
23
27
15
12
6
7
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.43
12 0.14
13 0.66
14 0.06
2 -0.57
23 0.15
4 0.28
6 0.14
7 0.14
8 -0.28
9 -0.29

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 15 hydrophobe
1 2 acceptor
3 4 10 11 hydrophobe
6 3 5 6 7 8 9 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <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>
0000F3780000001E

>  <PUBCHEM_MMFF94_ENERGY>
34.7672

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18336264531582090365
107287 299 18202570561716037279
10922049 32 18338526338764222078
10980938 120 18059853922645646145
11031198 65 17704072876103051997
11769659 78 9151178640435897713
12251169 10 18041829641115599512
12382932 28 18335424573491643401
12633257 1 18040983008424571801
13764800 53 18340491157205378913
14787075 74 16377774043041511834
15219456 202 18412834576810859071
15775835 57 18336827597330843112
16945 1 18262785277203568390
18186145 218 18126287441956806317
19786989 88 18201434727824119767
201361 129 17967809483663429760
20361792 2 13262673708021393947
20671657 1 18343017757590040906
21501502 16 18412254039225031271
21524375 3 18341888649437612678
21947302 44 18270117907612172555
22959321 45 18114184180571101484
230 275 18270951350157902344
23388829 49 17974848677252837511
23419403 2 10893575533011647730
23559900 14 18267302036879999455
25 1 17918005987469941768
2748010 2 18261969453072739695
3060560 45 16917061135964527924
31174 14 18189613830921488463
44154327 71 18260834820901668741
449060 62 18412547591633882565
7364860 26 18337955563127582550
81228 2 17052719129955898110
9882013 296 18115027519180261257
9999458 23 18186805742770315262

>  <PUBCHEM_SHAPE_MULTIPOLES>
296.95
6.04
2.2
1.28
3.15
0.34
-0.08
-4.22
0.88
-0.99
-0.27
-0.67
0.29
0.05

>  <PUBCHEM_SHAPE_SELFOVERLAP>
592.861

>  <PUBCHEM_SHAPE_VOLUME>
174.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
