3023280
 OpenBabel05082101313D

 39 39  0  0  0  0  0  0  0  0999 V2000
    2.5895    1.0789    0.3869 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7010    0.2275   -1.7538 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5708    0.0925    0.2744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5730    1.2060   -0.0586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0096   -1.2409   -0.3456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9934    0.8282    0.3555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4310   -1.6147    0.0688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1679    0.4708   -0.1970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4229   -0.5019   -0.2556 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2981    1.7715    0.4448 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7117    2.1307    0.0097 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0414   -1.2328    0.1645 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7654    0.0842   -0.5397 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0557   -1.0164    1.6730 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0057   -2.2836   -0.2273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5496   -0.0331    1.3661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5523    1.4236   -1.1339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3287    2.1345    0.4662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3259   -2.0412   -0.0402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9578   -1.1792   -1.4402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6895    1.6165    0.0472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0498    0.7621    1.4491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4542   -1.8221    1.1457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7325   -2.5370   -0.4404 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4704   -0.3399    0.1194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1302    0.5436   -1.2901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4174   -0.7744    0.1151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5060   -0.3932   -1.3440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3428    2.6136    0.1705 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2701    1.6659    1.5362 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7592    2.3420   -1.0649 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0398    3.0372    0.5290 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0391   -1.5542   -0.1571 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2800   -1.9608    2.1824 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0914   -0.6654    2.0583 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8311   -0.3029    1.9747 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4419   -3.2830   -0.1147 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6817   -2.1819   -1.2679 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1220   -2.2672    0.4168 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 13  1  0  0  0  0
  2 13  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  3 16  1  0  0  0  0
  4  6  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5  7  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  9  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7  9  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 10  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 11  1  0  0  0  0
 10 29  1  0  0  0  0
 10 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 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
3023280

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
11 0.28
12 0.06
13 0.66
2 -0.57

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7.2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
3 12 14 15 hydrophobe
6 3 4 5 6 7 9 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <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>
002E21B000000048

>  <PUBCHEM_MMFF94_ENERGY>
24.4117

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10616163 171 18267025153202352639
10922523 26 18187079512433220245
10980938 120 18411140259509838328
12553582 1 18411424981487229417
12616999 72 18187656816246264630
12932764 1 18335145301601176845
13296908 3 17988928876812542845
14144814 61 18412827988620988945
14251717 144 18410570686849085663
14252887 29 17704360969893410708
15375462 189 18261114041035769186
15442244 35 18340770338680219777
15536298 74 18343581866963040681
17834074 16 18411702131822048763
18186145 218 18407760348123863157
19107657 46 18412263956156701367
20281475 54 18408326601012519621
20369508 70 18341606044826714709
20442098 301 18130784607169292703
20559304 39 18411981343161200790
20645477 70 18410290354338632343
21501502 16 18411419548664777877
21501925 9 18342729728313966529
2255824 54 18263649626708863964
23463225 33 18411699885316828125
23559900 14 18272654523765902924
5104073 3 18412545440208442737
53428517 54 18410575093406130747
58051976 100 18410578409606050285
58051976 378 18052256498744705428
7364860 26 18341609381905696576
74978 22 18412829109565437025
9709674 26 18410859905746958419

>  <PUBCHEM_SHAPE_MULTIPOLES>
296.95
7.78
2.2
1.03
4.85
0.05
0.01
1.94
0.29
-0.74
0.1
-1.02
0.12
-0.44

>  <PUBCHEM_SHAPE_SELFOVERLAP>
575.645

>  <PUBCHEM_SHAPE_VOLUME>
178.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
