62003
 OpenBabel05082101303D

 32 31  0  0  1  0  0  0  0  0999 V2000
    2.6196   -1.5153    0.8242 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7185   -0.0326   -0.4988 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2740    0.7388   -0.7119 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8754    0.0672    0.0683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9219   -0.6444   -0.7954 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2137    1.5978    0.1565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0425   -1.2302    0.0684 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0932   -0.2908   -1.4976 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0823    0.7784    1.1126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7347   -0.1443    0.8918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3260    0.9375    0.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8991   -0.2621    0.3797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1844    1.4236   -1.4388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4631   -0.6489    0.7897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3462    0.8638    0.6523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4498   -1.4712   -1.3389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3196    0.0355   -1.5561 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6265    2.3226    0.7329 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8675    2.1814   -0.5048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6354   -1.9922    0.7434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7714   -1.7326   -0.5785 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9894    0.1305   -1.9570 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4893   -0.5741   -2.3731 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2405   -1.2463   -0.9976 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4557    0.2908    1.8677 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    1.4291    1.6549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5547   -0.6183    1.4460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0797    0.2896    1.6528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9375    0.5079   -0.7977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9697    1.5939    0.5975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5534    1.5684   -0.4465 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1511   -2.1955    0.3579 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 32  1  0  0  0  0
  2 12  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  3 13  1  6  0  0  0
  4  5  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 12  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 11  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
62003

>  <PUBCHEM_CONFORMER_RMSD>
0.8

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
3
78
108
89
99
8
42
22
106
80
11
55
24
79
47
74
1
16
35
109
66
37
7
94
25
70
14
48
102
76
32
10
5
64
107
44
82
49
12
34
101
17
110
77
59
71
21
84
9
100
61
28
56
53
92
4
33
88
15
45
63
103
83
72
69
27
93
81
91
90
58
75
97
26
104
2
39
18
86
52
60
105
6
57
46
54
43
95
41
36
96
29
85
87
19
65
68
23
51
13
20
73
98
38
40
62
30
67
31
50

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.65
12 0.66
2 -0.57
32 0.5
9 0.06

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 11 hydrophobe
1 2 acceptor
1 8 hydrophobe
3 1 2 12 anion

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <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>
0000F2330000006C

>  <PUBCHEM_MMFF94_ENERGY>
22.7399

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.43

>  <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 17346600785304442508
10799339 124 18408321073426617617
12251169 10 18202279238310680025
124424 183 18273493472918655009
12500047 106 18408881845779021523
12932764 1 18337663200255386653
13705890 14 12252176360034490464
13922767 16 17775567533130632217
17834069 15 18411133615469763981
18511873 20 18342174470926423841
19107657 47 16487257659905560515
20281407 28 18113614594940277701
20281475 54 18040711489208666651
20339313 130 16660369190193678213
20645464 45 18130795568521781535
21293036 1 13695587758473113172
22096605 113 10592038076686746379
22169311 14 18412262856892733635
22485316 2 18186800283476264475
230 275 15482401931476221481
23380061 451 18408603647793701454
23402539 116 17774995783543653997
23557571 272 12967137086331258115
265663 24 12319736947077623948
42 15 18260269651024479619
528716 315 10809340032073624779
53428517 58 8862939489666006729
58051976 378 9151174238405902721

>  <PUBCHEM_SHAPE_MULTIPOLES>
235.22
7.28
1.33
1.14
4.26
0.12
0.1
-0.13
-1.46
-0.05
-0.11
-0.34
-0.13
0

>  <PUBCHEM_SHAPE_SELFOVERLAP>
435.74

>  <PUBCHEM_SHAPE_VOLUME>
147.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
