6365665
 OpenBabel05082101313D

 42 42  0  0  1  0  0  0  0  0999 V2000
   -3.1807   -0.2321   -0.5125 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3947    1.2657    0.0122 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0426   -0.0291   -0.8048 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9339    1.3679    0.1321 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5537    0.1511    0.8184 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8564   -1.2545   -0.3926 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8861    2.5208   -0.7300 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7649    1.2645    1.4253 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9746   -1.1468    0.3481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4389   -0.2991   -0.8128 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4197   -2.6023   -0.9048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0566   -1.1015    0.0665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5330   -1.3674    0.0557 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0637   -1.5916    1.4656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9215    0.9429    0.2411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6323    2.1115   -0.4075 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3247    0.1484   -1.8542 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2242    2.2749    0.6775 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3692    1.4645   -0.8725 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4228    0.2211    1.9045 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6337    0.1524    0.6308 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3132    2.5837   -1.7372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2035    2.5252   -0.8314 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1685    3.4343   -0.1939 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2298    2.0412    2.0455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2994    1.4877    1.4287 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9132    0.3130    1.9457 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5268   -2.0429    0.6207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9955    0.1791   -1.6152 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6769   -3.0772   -0.2604 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2707   -3.2916   -0.9635 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0208   -2.5244   -1.9218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4958   -1.5803    0.8643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7571   -2.2396   -0.5669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7985   -2.5980    1.8100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1549   -1.5000    1.4962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6470   -0.8961    2.2028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3241    0.8633    1.2552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8809    1.2260    0.2985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4728    3.0331    0.1596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2714    2.2614   -1.4306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7087    1.9209   -0.4742 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 15  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  6  1  0  0  0  0
  3 10  1  0  0  0  0
  3 17  1  6  0  0  0
  4  5  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5  9  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6  9  2  0  0  0  0
  6 11  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 12  2  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 13  1  0  0  0  0
 12 33  1  0  0  0  0
 13 14  1  0  0  0  0
 13 34  1  6  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 16  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6365665

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
4
59
114
79
74
109
15
92
46
32
33
23
34
104
43
103
44
14
105
38
66
41
50
113
68
31
49
35
48
70
63
117
89
54
62
17
8
100
102
45
6
21
25
69
67
77
22
55
108
118
7
90
107
101
2
84
96
52
116
9
82
28
111
39
37
99
93
98
112
75
81
36
5
42
115
61
76
91
20
3
53
119
11
56
58
80
10
30
87
16
40
57
65
95
29
19
64
88
86
27
24
78
12
73
13
18
94
26
106
1
97
71
47
110
83
85
60
72
51

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.56
10 -0.29
11 0.14
12 -0.29
13 0.42
15 0.28
28 0.15
29 0.15
3 0.28
33 0.15
5 0.14
6 -0.28
9 -0.29

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.8

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
006121E100000072

>  <PUBCHEM_MMFF94_ENERGY>
45.5178

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18410854369486218925
10922523 26 18410858741762763781
10980938 120 18273214222603264806
1100329 8 15886866771473718323
11471102 22 18337114582718855202
11680986 33 18269844120368458862
116883 192 18052538772933226452
12077114 3 18411131442179362977
12251169 10 18263080092433278242
12382932 28 18410008801936504730
124424 183 18410847737893034151
12654215 9 18343301431700750964
12696612 119 18336830899975713756
12716301 132 17389913717866394821
12932764 1 17987804145274000207
13132413 78 18342736351486190572
14251745 187 18339631248744136465
14648413 74 18408045121535314773
14790565 3 18337674243408439780
15219456 202 18411981351476763855
15442244 35 18338514127723871440
15653759 3 18260270780310754139
15775835 57 17773601717898392707
16945 1 18265616678817389902
17093844 170 17976530624668562260
17834069 15 18410289194607895429
18186145 218 17702956962232477970
19049666 15 18337116661657164603
19784866 170 18411696557102178680
20559304 39 18264215883644444477
21501502 16 18408603690537613829
21524375 3 17627232595573642470
22892500 29 17489005090369721096
23419403 2 16835118743651651314
23559900 14 18268147557491035086
2748010 2 18341621360479632558
568465 68 18272365412484922834
6049 1 18267044828568751071
81228 2 17478064760673754434
8809292 202 18263083219068957135
9709674 26 18410857651063097575

>  <PUBCHEM_SHAPE_MULTIPOLES>
323.4
6.08
2.66
1.13
2.92
0.22
-0.26
0.49
-1.07
0.2
0.4
0.08
-0.1
0.86

>  <PUBCHEM_SHAPE_SELFOVERLAP>
638.908

>  <PUBCHEM_SHAPE_VOLUME>
192.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
