103655
 OpenBabel05082101313D

 41 42  0  0  1  0  0  0  0  0999 V2000
    2.1276   -1.0278    0.3823 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4060    1.2072   -0.0953 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6638    0.6386    0.5749 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0060   -1.9156   -0.4653 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4233   -0.5733   -0.0366 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7421    0.8221    0.5309 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6278    1.8482    0.2757 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1941    0.0195    0.6672 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4366   -1.5913    0.4999 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4672   -0.5993   -1.5697 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9896    2.8441   -0.8186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1930   -0.4934    0.3664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3051    0.3141    0.6104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3664   -1.7762   -0.1558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5873   -0.1601    0.3329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6485   -2.2502   -0.4333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7589   -1.4422   -0.1891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7181    1.8821   -0.1216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1670    2.2536   -0.3553 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7156    1.1887    0.1836 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8342    0.7290    1.6227 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4442    2.4162    1.1965 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2506    0.2448    1.7408 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4604   -1.3349    0.2084 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3904   -1.6467    1.5937 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2121   -2.5996    0.1329 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2989   -1.6164   -1.9431 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6753    0.0118   -2.0132 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4322   -0.2489   -1.9499 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8941    3.4040   -0.5621 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1492    2.3436   -1.7787 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1713    3.5564   -0.9700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1694    1.3090    1.0278 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4667   -2.4402   -0.3658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7685   -3.2506   -0.8406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2297    2.6511    0.4866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2030    1.8158   -1.0881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9308   -2.8183   -0.8196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2460    3.2108   -0.8781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6709    1.4838   -0.9491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7052    2.3249    0.5957 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  8  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3 15  1  0  0  0  0
  3 18  1  0  0  0  0
  4 17  1  0  0  0  0
  4 38  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 11  1  0  0  0  0
  7 22  1  1  0  0  0
  8 12  1  0  0  0  0
  8 23  1  1  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 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 33  1  0  0  0  0
 14 16  2  0  0  0  0
 14 34  1  0  0  0  0
 15 17  2  0  0  0  0
 16 17  1  0  0  0  0
 16 35  1  0  0  0  0
 18 19  1  0  0  0  0
 18 36  1  0  0  0  0
 18 37  1  0  0  0  0
 19 39  1  0  0  0  0
 19 40  1  0  0  0  0
 19 41  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
103655

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
3
142
27
101
143
21
135
119
136
146
114
127
121
54
56
132
104
140
72
144
37
145
4
95
133
131
89
46
141
76
58
94
70
139
73
117
138
128
96
134
97
64
125
14
120
83
111
123
24
126
105
84
53
26
93
91
55
63
38
103
15
110
79
35
88
51
71
31
109
129
59
68
118
34
69
81
86
137
16
66
87
116
50
32
130
18
43
61
30
99
77
29
107
60
20
1
28
122
80
48
49
39
106
108
92
65
2
82
75
7
98
41
124
113
36
67
100
10
44
115
52
90
112
85
42
47
8
40
45
78
13
33
22
74
5
9
25
11
57
12
17
6
19
102
23
62

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.56
12 -0.14
13 -0.15
14 -0.15
15 0.08
16 -0.15
17 0.08
18 0.28
2 -0.56
3 -0.36
33 0.15
34 0.15
35 0.15
38 0.45
4 -0.53
5 0.28
7 0.28
8 0.7

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 donor
3 5 9 10 hydrophobe
6 1 2 5 6 7 8 rings
6 12 13 14 15 16 17 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
19

>  <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>
3

>  <PUBCHEM_CONFORMER_ID>
000194E70000001B

>  <PUBCHEM_MMFF94_ENERGY>
62.5389

>  <PUBCHEM_FEATURE_SELFOVERLAP>
35.554

>  <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18272926124660636459
10608611 8 18341893055826229648
10756046 5 18341623662850959476
10922523 26 18273500091215344870
11405975 8 18410573976682940241
116883 192 18128545873131548348
12173636 292 18340762766726665175
12596602 18 13768795399220485613
15099037 51 18340487746800684159
15196674 1 18411697698993786776
15442244 35 18410854361033278586
15536298 74 18342740771054588722
16752209 62 18200579385187913003
17492 89 18339643442278251954
17834072 32 18410575042330967713
17834072 8 18271811164056030798
18186145 218 18272661133609639258
19078846 21 18187916258183087354
20645477 56 18342459291730403841
20645477 70 17131843044749292806
20715895 44 18268706104802603121
21267235 1 18340495572421553754
212847 35 18114187376200706452
21501502 16 18340769359416892746
21503847 285 17968098611976722272
21864079 5 18334295396224171009
2255824 54 18334576897603746626
23227448 37 18411417315513977341
23402539 116 18200865193284867884
23402655 69 18410013234538062828
23557571 272 18129944589060151264
23558518 356 18189336930022131971
23559900 14 17988927743532189170
2838139 119 18116140083694152805
312423 11 18338526342568910235
335352 9 18339078168815342006
4214541 1 18412261739984952315
474 4 17606961965066070580
495365 180 17274807070010107776
5104073 3 18412261757096484482
5281201 14 18271534177283253702
543358 83 18408890624876777856
559249 180 18339918212863631298
58051976 100 18408323272275942575
633830 44 17603870013429324808
6430166 295 18338514145014426113
7164475 11 18268985569560045775
7364860 26 18057888142142494752
74978 22 18410578422222192970
7832392 63 18408882940753017408
9709674 26 18270967967571532542
9981440 41 17687180207567743112

>  <PUBCHEM_SHAPE_MULTIPOLES>
367.53
9.54
2.8
0.92
3.97
0.95
0.2
2.94
0.8
0.85
0.59
-0.57
0
-0.34

>  <PUBCHEM_SHAPE_SELFOVERLAP>
761.462

>  <PUBCHEM_SHAPE_VOLUME>
209.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
