91339
 OpenBabel05082101313D

 36 36  0  0  1  0  0  0  0  0999 V2000
    1.6816   -0.2434    0.2247 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6183    0.9100    0.7301 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4996    0.2690    0.3731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3203    0.2365   -1.0085 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0720    0.8303    0.1974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4673   -1.2766    0.5067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5965   -1.2641   -1.2029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1552   -1.9209    0.0512 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1800    0.5083   -0.8725 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3870    0.6796   -0.8196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1208    0.8771    1.6455 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4349    1.9866   -0.6426 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0230   -0.1252    0.4638 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6809   -1.4672    0.3537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6640    0.7524   -1.9157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5136    0.6422    1.1246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1281    1.9219    0.0947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2941   -1.7174   -0.0655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6398   -1.5810    1.5470 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3034   -1.7962   -1.5339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3260   -1.3891   -2.0134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3226   -2.9887   -0.1318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4182   -1.8603    0.8610 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6870    0.1822   -1.7899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4247    0.3618   -0.6650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0487    0.2333   -1.7595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3918    1.7676   -0.9511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1790    1.9692    1.5757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5257    0.6328    2.5328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1358    0.4980    1.8104 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2668    2.2889    0.3967 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4695    2.2481   -0.8895 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8120    2.6063   -1.2974 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5547   -1.8597   -0.6584 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2502   -2.1520    1.0886 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7505   -1.3649    0.5578 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 13  1  0  0  0  0
  2 13  2  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  4 15  1  6  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  8  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7  8  1  0  0  0  0
  7 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
  9 12  1  0  0  0  0
  9 24  1  6  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
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 14  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
91339

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
10
20
74
35
69
22
75
28
71
32
52
59
44
50
8
49
67
46
73
30
76
68
3
63
54
48
56
29
62
24
55
15
9
66
11
64
26
18
38
39
27
72
65
43
51
19
23
13
4
70
61
58
34
31
16
25
53
33
41
21
1
47
14
60
57
40
42
37
2
5
12
36
7
17
45
6

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
13 0.66
14 0.06
2 -0.57
9 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.2

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

>  <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>
000164CB0000004A

>  <PUBCHEM_MMFF94_ENERGY>
46.3885

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
11132069 177 18260541230243578898
12202030 40 15213863864486516481
12251169 10 18408891766789368001
12382932 28 18409162225401791834
124424 183 17676486108135398149
12932764 1 17969237774700214813
13024252 1 14923933544974857271
13296908 3 17821443547829671328
13464514 151 17465922884270956309
13571099 22 18335414655931998613
13571099 52 17131563734446459849
13581323 91 18059574736522500799
14144814 61 18410293622750644216
14577589 140 17603864477464412871
15076042 46 18341620329639742053
15375462 189 17821445747058701082
15775835 57 16630529501135490057
16945 1 18335995181186955317
17804303 29 18342183211343464494
17834069 15 18408323263406329166
18186145 218 12319739163391303954
18511873 20 18334858298827171169
192875 21 18272644645752942429
20281407 28 17240481386268940266
20361792 2 16370721560702081118
20528008 55 18342447149604442256
20653085 51 13541372422514945003
20711983 138 15502371249070594309
207724 885 18407758127404134028
20871999 31 11170201998830347531
22445834 79 18335422430018119498
23402539 116 17988914579567963181
23557571 272 14836411345614785817
2748010 2 17832432998940118821
305870 269 17345763962498151111
3248919 1 18131081449591716469
353137 74 9799690402486921958
4175511 71 18186813460605130212
57426455 70 18261117313916853992
74978 22 18335704991431470324

>  <PUBCHEM_SHAPE_MULTIPOLES>
276.37
6.1
1.79
1.21
2.89
0.26
-0.07
-0.05
-2.06
0.27
0.11
-0.6
-0.15
-0.32

>  <PUBCHEM_SHAPE_SELFOVERLAP>
544.164

>  <PUBCHEM_SHAPE_VOLUME>
165.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
