61005
 OpenBabel05082101303D

 31 31  0  0  0  0  0  0  0  0999 V2000
   -2.0760   -0.6382   -0.1710 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6584   -0.1047   -0.1395 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1960   -0.3746    1.8279 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9452    0.7973   -0.1702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1216    1.9514   -0.7294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6432    0.0308   -1.2907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0509   -0.1263    0.6382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1613   -1.5401    0.4602 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1852   -1.4431   -0.2306 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0165    0.0673   -0.0866 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8515   -0.8481   -0.7174 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5462    1.1555    0.5978 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2343   -0.6732   -0.6629 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9291    1.3302    0.6522 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7730    0.4159    0.0218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7029    1.1986    0.5134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7691    2.6831   -1.2239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3814    1.6105   -1.4618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5794    2.4664    0.0713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3549    0.6766   -1.8155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1945   -0.8258   -0.8881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9301   -0.3538   -2.0280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0314   -1.2876    1.5192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5603   -2.5560    0.3766 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0774   -1.6974   -1.2912 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8574   -2.1591    0.2584 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4722   -1.6915   -1.2862 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8923    1.8696    1.0901 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8918   -1.3809   -1.1595 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3487    2.1785    1.1851 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8496    0.5530    0.0628 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 16  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  8  9  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 27  1  0  0  0  0
 12 14  2  0  0  0  0
 12 28  1  0  0  0  0
 13 15  2  0  0  0  0
 13 29  1  0  0  0  0
 14 15  1  0  0  0  0
 14 30  1  0  0  0  0
 15 31  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
61005

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.43
10 0.08
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.15
2 -0.36
27 0.15
28 0.15
29 0.15
3 -0.57
30 0.15
31 0.15
4 0.06
7 0.66
8 0.28
9 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 acceptor
1 3 acceptor
3 4 5 6 hydrophobe
6 10 11 12 13 14 15 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>
0000EE4D00000006

>  <PUBCHEM_MMFF94_ENERGY>
36.8758

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
10014705 185 18410852208880207791
11471102 20 18131353012316501846
11543360 7 14979955895539804746
124424 183 18342460348323902978
12500047 106 18336265734236418650
12596602 18 16226053326820168784
128620 24 13398631662290846132
13081056 2 18412262835228155397
13675066 3 18187090567737055730
14123255 352 18333729143519981356
14251752 14 18188217516375470254
14252887 29 13406787810140229112
17834072 8 18342744001081128526
18186145 218 18130517378704623658
200 152 16415763015995107706
20279233 1 18410295817452701678
20300324 65 16559033796362847155
20645477 56 18410858797344273986
20645477 70 17703516510857105790
21503847 285 17095246938691005220
231179 274 18409446977486067506
23402539 116 16272214059127395776
23402655 69 17918274229531204580
23557571 272 18114759182867347939
23559900 14 18202005430700159086
351380 180 18411412912708340045
4028521 119 18412539895084045765
53428517 29 16298103189905985799
548570 60 18410570690922415981
633830 44 17274280369259021390
6430166 295 18407758127667904098
69090 78 18202560696018130334
90127 26 18259992578199518616

>  <PUBCHEM_SHAPE_MULTIPOLES>
291.09
10.71
1.57
1.09
0.13
0.24
0.19
2.81
-1.38
-0.15
-0.04
-0.93
-0.03
1.1

>  <PUBCHEM_SHAPE_SELFOVERLAP>
585.833

>  <PUBCHEM_SHAPE_VOLUME>
171.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
