61014
 OpenBabel05082101303D

 45 45  0  0  0  0  0  0  0  0999 V2000
   -0.3637   -2.5805   -0.5820 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3865   -1.2258    0.5085 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4216   -0.7383    0.7996 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5865   -0.4031   -1.2843 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5628    2.3572   -1.1676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4974    1.5960   -0.2230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7790    3.4794   -0.4754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1394    0.3950   -0.9226 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1992    3.0248    0.6157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0082   -0.4550    0.0088 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3525    2.1666    0.0867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2803   -1.1787    1.1526 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2054    1.6168    1.2351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3037   -2.2672    0.6998 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4494    0.8767    0.7511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9339   -1.7435    0.3302 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1552   -0.3045   -0.1418 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8935   -2.1875   -1.1710 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0619   -2.4285   -0.2204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8701    1.6619   -1.6536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1627    2.8009   -1.9722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2805    2.2724    0.1402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9445    1.2577    0.6539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4917    4.1852   -0.0312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2233    4.0387   -1.2382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3722   -0.2296   -1.3921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7718    0.7646   -1.7398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3369    2.4904    1.4070 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6211    3.9203    1.0899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5366   -1.2013   -0.5975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7840    0.1860    0.4464 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9742    2.7704   -0.5852 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9645    1.3285   -0.4991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0536   -1.6662    1.7607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7892   -0.4579    1.8146 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5938    0.9518    1.8563 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5253    2.4446    1.8796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7300   -2.8149   -0.1483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1514   -2.9806    1.5181 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0356    0.5174    1.6045 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0941    1.5674    0.1945 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8246   -1.1499   -1.5154 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0110   -2.8267   -2.0519 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8214   -3.1992    0.5187 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9493   -2.7594   -0.7721 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 18  1  0  0  0  0
  2 17  1  0  0  0  0
  2 19  1  0  0  0  0
  3 16  2  0  0  0  0
  4 17  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6  8  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7  9  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 10  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 11  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 12  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 13  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 14  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 15  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 16  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 17  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 18 19  1  0  0  0  0
 18 42  1  0  0  0  0
 18 43  1  0  0  0  0
 19 44  1  0  0  0  0
 19 45  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
61014

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.43
14 0.06
15 0.06
16 0.66
17 0.66
18 0.28
19 0.28
2 -0.43
3 -0.57
4 -0.57

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 3 acceptor
1 4 acceptor

>  <PUBCHEM_HEAVY_ATOM_COUNT>
19

>  <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>
0000EE5600000009

>  <PUBCHEM_MMFF94_ENERGY>
16.2406

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.149

>  <PUBCHEM_SHAPE_FINGERPRINT>
104564 63 18340216171961123500
10759866 29 18040437677212883988
11615756 56 18411412916955801999
12054548 360 18409169934572610964
12156800 1 15827562678946715053
12403259 226 18339925913623798943
12596599 1 17418371402470239277
13075007 39 17752793448227912307
13122387 1 18122624122051650709
13402501 40 18410851045102429981
14251705 54 18410854322020220997
14251745 187 18339916000701759640
14363568 33 17758987073677333096
14931854 50 17258493340673227316
15635459 17 18410853252762885003
17093844 170 18337942381688503728
17357779 13 18413390925468144252
17859628 37 18267589198145165559
19930381 70 18411410735492334247
20905425 154 18266175041576843054
21141583 151 17765433145383777879
21249577 43 18410853286932888321
23557571 272 18261408744939629727
23590187 86 18338794494693978327
238 59 18053067719414287933
2748010 2 18339918337327459880
3014063 31 18339357449264451605
3524813 1 18342738545992478136
539174 4 17838372853106520851
5939293 188 18194964264892594000

>  <PUBCHEM_SHAPE_MULTIPOLES>
367.53
6.15
4.2
1.18
0.24
1.75
0.06
-1.14
-0.33
0.24
0.43
-0.05
-0.01
1.51

>  <PUBCHEM_SHAPE_SELFOVERLAP>
705.777

>  <PUBCHEM_SHAPE_VOLUME>
222.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
