929336
 OpenBabel05082101313D

 35 36  0  0  1  0  0  0  0  0999 V2000
    2.7044    0.7255   -0.3272 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7646   -0.7873    1.4177 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5699    0.0279    0.2063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9188   -1.3316   -0.2067 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1458    0.3693    0.7640 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0661   -1.1610    1.0919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0818   -1.2312   -1.4941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1890    0.7699   -0.3224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6461   -0.0922    1.2753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1137    0.9024   -0.9056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1770   -0.0242   -1.4094 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6587    1.9820   -0.1375 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0088    1.6577    0.4902 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0231   -0.4647    0.2660 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7485   -1.3422   -0.7086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5862   -2.1995   -0.2101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1177    1.0288    1.6369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0665   -1.6102    1.0643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5226   -1.4871    2.0309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7315   -1.1550   -2.3723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4701   -2.1327   -1.6109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3745   -0.7026    2.1395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9128    0.8966    1.6670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5577   -0.5358    0.8574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4409    1.0742   -1.7474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0251    0.4638   -1.3293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3794    1.8943   -0.5203 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4803    0.1847   -2.2471 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1328    2.7305    0.4659 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8292    2.4435   -1.1192 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8728    1.3191    1.5238 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6140    2.5700    0.5330 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6728   -0.8552   -1.0290 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1053   -1.5518   -1.5670 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0031   -2.2892   -0.2242 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 14  1  0  0  0  0
  2 14  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 16  1  1  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 17  1  1  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 11  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 13  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 15  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
929336

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.43
11 -0.29
12 0.14
13 0.28
14 0.66
15 0.06
2 -0.57
28 0.15
5 0.12
7 0.14
8 -0.25

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.6

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

>  <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>
000E2E380000000F

>  <PUBCHEM_MMFF94_ENERGY>
39.0424

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10922523 26 18333726935753940421
12251169 10 18060142054647436296
12592029 89 18341323393424681999
12932764 1 18339082716969605861
13024252 1 17458340832210174943
13296908 3 18259983790432563384
13464514 151 17832135031695829517
13571099 22 18411976979316328517
15076042 46 18059864956126570296
15775835 57 16128659643488352826
16752209 62 18193830453545378092
16945 1 18343301440243271213
18511873 20 18342459235653027817
22445834 79 18129380578128332500
22802520 49 16444165570198761100
228727 97 12251900390963188820
23402539 116 17846493717446541165
23557571 272 15068889915117162420
25610 137 8214140772275878709
328317 168 8285900343039367186
353137 74 11458422444611625286
369184 2 18270118053688539733
598444 67 18114186310990729835
74978 22 17988079010174826956

>  <PUBCHEM_SHAPE_MULTIPOLES>
296.95
5.81
1.69
1.36
2.33
0.32
0
-1.02
0.89
0.7
-0.18
-0.42
-0.3
0.14

>  <PUBCHEM_SHAPE_SELFOVERLAP>
614.309

>  <PUBCHEM_SHAPE_VOLUME>
172.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
