521238
 OpenBabel05082101313D

 32 31  0  0  1  0  0  0  0  0999 V2000
   -1.3161    0.5383    0.6534 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2389    0.1835   -0.5817 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6478   -0.7683    1.2008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4780   -0.5165    0.1869 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4765    0.4752    1.5472 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2112    1.0068    0.3128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3379   -1.7555   -0.0809 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2003    0.0033   -0.2840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5197   -2.9056   -0.6562 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9125    0.5173   -1.5256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3307    0.8985   -0.1830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2268    2.3231   -0.5898 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3016   -1.5836    0.8815 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1872   -1.1051    2.1397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0356   -0.1995   -0.7654 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2036    0.2179    2.3265 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8339    1.2617    1.9584 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7655    1.9061    0.6105 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4991    1.3364   -0.4514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1006   -1.5805   -0.8386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8599   -2.0719    0.8296 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9475   -0.2674    0.4713 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6868   -0.9189   -0.5728 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1681   -3.3226    0.0848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1850   -3.7171   -0.9702 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0570   -2.5860   -1.5302 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6064   -0.2381   -1.9074 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4845    1.4227   -1.2996 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1948    0.7530   -2.3177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2868    2.4887   -1.1225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2836    2.9655    0.2926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0536    2.5790   -1.2587 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 11  1  0  0  0  0
  2 11  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  7  1  0  0  0  0
  4 15  1  6  0  0  0
  5  6  1  0  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  9  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 10  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 12  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
M  END
>  <PUBCHEM_COMPOUND_CID>
521238

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
11 0.66
12 0.06
2 -0.57
4 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

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

>  <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>
0007F4160000004A

>  <PUBCHEM_MMFF94_ENERGY>
22.2265

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.298

>  <PUBCHEM_SHAPE_FINGERPRINT>
10726558 24 18269563736334553348
11127187 94 17987256558640149382
12138202 97 18341618130875209502
12186901 62 18262246606858741239
12716758 59 18272083941650269970
12932764 1 18339088206459751066
13549 16 18339649919483631396
15502708 8 18267869556499106814
15775835 57 18040998418920489356
18186145 218 17989202620727080920
18380122 1 17196274658065024994
19873495 37 18041001764641945394
20645476 183 18333168362578012890
20645477 56 18341051916947155184
20653085 51 18187659019627946824
20711985 344 18195517314719856434
21524375 3 18188483575675162777
22802520 49 18059009630558670618
23526113 38 17489585680096438986
23557571 272 17982163723759428784
23559900 14 18131913759458109250
3071541 158 17474380279949969695
430814 3 17603304838835759938
81228 2 17909250713943938027
88987 49 18267285686134266992

>  <PUBCHEM_SHAPE_MULTIPOLES>
235.22
5.35
2.38
1.28
3.41
1.24
-0.15
-2.45
2.47
-1.88
0.72
0.96
-0.08
0.05

>  <PUBCHEM_SHAPE_SELFOVERLAP>
431.612

>  <PUBCHEM_SHAPE_VOLUME>
149.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
