285097
 OpenBabel05082101313D

 33 33  0  0  1  0  0  0  0  0999 V2000
    1.6027    0.7490   -0.1490 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5349    1.9612   -0.3899 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2641   -0.5872    0.2639 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0736   -1.0699   -0.5584 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5215   -1.3909   -0.0279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1737   -0.2299   -0.2843 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6308   -0.3875    0.1921 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9126   -0.5651    1.7533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3570   -0.6961   -1.1357 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9617    0.9080   -0.1580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5935    0.1707   -0.8875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0822    0.1290    0.5619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2956    1.0088    0.8196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1345   -2.1249   -0.3410 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3096   -0.9967   -1.6279 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5422   -1.7117   -1.0775 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6255   -2.2867    0.5919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4432   -0.3328    0.7687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9751    0.8301   -0.4805 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4799   -0.5807   -0.4675 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9554   -0.3555    1.2357 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8027   -0.3741    2.3640 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2223    0.2477    2.0025 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4877   -1.5189    2.0828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5893   -1.7443   -0.9128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0931   -0.6418   -2.1985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3994   -0.1704   -1.5487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3733    1.2078   -1.1693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3242   -0.9044    0.8365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2983    0.4684    1.2455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6016    0.9390    1.8681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1405    0.6989    0.1966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0720    2.0572    0.5982 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 10  1  0  0  0  0
  2 10  2  0  0  0  0
  3  4  1  6  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  4  6  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  7  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  9  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 10  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
  8 24  1  0  0  0  0
  9 11  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 11 12  1  0  0  0  0
 11 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
 13 33  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
285097

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
15
93
12
64
86
46
68
1
73
4
90
78
32
66
25
89
79
39
34
28
83
91
29
30
81
70
6
60
50
47
76
49
42
67
10
92
2
82
27
8
87
31
53
71
74
16
65
48
44
80
3
94
20
59
33
88
23
57
9
43
62
84
5
41
72
36
55
7
63
52
56
75
85
18
77
22
35
21
14
69
61
26
19
24
54
45
13
58
38
51
17
40
11
37

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
10 0.66
2 -0.57
3 0.28
7 0.06

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 13 hydrophobe
1 2 acceptor
5 1 3 5 7 10 rings
5 4 6 9 11 12 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <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>
2

>  <PUBCHEM_CONFORMER_ID>
000459A90000000C

>  <PUBCHEM_MMFF94_ENERGY>
14.2862

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
10354089 29 18410579474467886617
10447042 23 11386371486720143433
10751810 167 16988846107222224487
11132069 177 16515405200879863515
12932764 1 17458892778368077015
13571099 22 11815896773114556511
14123260 362 17561091297938321041
14252887 29 17168430367979144291
14445660 50 18410856585926753167
170605 34 18113610218505844086
177051 138 11458416925420368045
17834072 33 18340483456872290599
18186145 218 18260824899605913854
19107657 9 18060135440677297527
19422 9 18272081725616203743
1986462 14 15985098635475132407
20233049 118 17060616681143059283
20279233 1 15936681610844516511
20645477 70 17678715896305495023
20711983 171 17917709123614762949
212847 35 17632577107106281771
21503847 285 18334581200480449613
21652331 79 18409730651723858853
22485316 2 8214142954282860255
22854114 59 16950282910141898021
23380061 81 18411979143832113694
23402539 116 15482377690854856662
23402655 69 18201719582750214260
4047638 21 18334296474455926634
4463277 69 10159714490049770088
4990 188 14764343838834270365
6430166 295 17418090980129832579

>  <PUBCHEM_SHAPE_MULTIPOLES>
255.8
9.13
1.36
1.15
9.46
0.34
-0.34
3.47
-0.7
-1
0.19
0.39
-0.08
-0.93

>  <PUBCHEM_SHAPE_SELFOVERLAP>
497.44

>  <PUBCHEM_SHAPE_VOLUME>
156.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
