30248
 OpenBabel05082101303D

 34 34  0  0  1  0  0  0  0  0999 V2000
   -1.8021    0.5857   -0.8412 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3682    0.1069    1.3467 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4987   -1.3646   -0.1816 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5436    0.5433    0.9013 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4764    0.1136   -0.6105 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1441    1.0017    0.4733 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9017   -1.8363    0.2356 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5117   -0.9357    1.3105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0480   -2.2708   -1.2869 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5634    0.8022   -0.1705 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7454   -0.1209   -0.1957 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    1.8012   -1.0546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6463    0.5237    0.2305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9949    1.0501   -0.1570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1379   -1.5454    0.6848 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8492    1.1233    1.7829 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0690    0.2219   -1.5541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4322    1.0092    1.4016 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0975    2.0543    0.1734 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5420   -1.8892   -0.6500 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8412   -2.8593    0.6281 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8861   -1.0206    2.2106 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4901   -1.3185    1.6192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4463   -2.1922   -2.1987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0431   -3.3192   -0.9696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0800   -2.0053   -1.5376 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2314   -0.1563    0.7853 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4986   -1.1335   -0.5171 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5077    0.2414   -0.8964 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1803    1.9559   -1.8202 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6109    2.5122   -1.0673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4127    0.4406   -0.9622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9096    2.0943   -0.4682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6663    0.9969    0.7048 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 13  1  0  0  0  0
  2 13  2  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3  9  1  0  0  0  0
  3 15  1  1  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  4 16  1  1  0  0  0
  5  6  1  0  0  0  0
  5 17  1  6  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7  8  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
  9 24  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 12  2  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 14  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
30248

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.43
10 -0.28
11 0.14
12 -0.3
13 0.66
14 0.06
2 -0.57
30 0.15
31 0.15
4 0.14
5 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.2

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

>  <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>
000076280000002E

>  <PUBCHEM_MMFF94_ENERGY>
36.6082

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
12138202 97 17988373679169596143
12423570 1 10476375462262129610
12808571 1 18409736191756358268
13538477 17 18341883130093439955
13705890 14 14045737123311092572
14115302 16 18201725067687253700
14943859 89 18272370892836727546
14993402 34 18272084989706725005
15219456 202 17823414903506484213
15309172 13 18341899580182057163
15775835 57 18411133649507774981
16752209 62 18058149795645064383
16945 1 18113890537978038106
18175812 5 17167869681035592536
18186145 218 18201451301987272992
18511873 20 18412263935040327172
20233049 118 18201151062214089416
20645476 183 18409727382736502647
20653085 51 18189627197070820592
21501502 16 18196089078510184380
21524375 3 18411982455520709767
22802520 49 17203334471723660346
231179 274 17968374554776833148
23402539 116 17703501125872761812
23419403 2 17185945605168296298
23526113 38 15841561768724106374
23557571 272 17630319981612290138
2748010 2 17984688184949736129
276578 36 18271810094598618051
3060560 45 18338233769501864316
430814 3 18335703870571612816
528862 383 18263359209409549010
528886 8 18342455937323846762
53812653 217 18055072322285271519
53812653 8 18271242720802826504
74978 22 18059287781246680808
81228 2 17837757190740296411
8272917 22 18197221339363857981
9999458 23 17968103014249200494

>  <PUBCHEM_SHAPE_MULTIPOLES>
276.37
5.28
1.95
1.19
1.53
0.89
0.08
-2.39
-0.26
-0.04
-0.58
-0.04
0.14
-0.67

>  <PUBCHEM_SHAPE_SELFOVERLAP>
550.927

>  <PUBCHEM_SHAPE_VOLUME>
162.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
