7160826
 OpenBabel05082101313D

 47 47  0  0  1  0  0  0  0  0999 V2000
    3.8339   -1.1617    0.0230 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4504   -2.1488    0.0299 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9059   -1.8981   -0.6650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0825   -1.9795    0.3185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3959   -1.4723   -0.2908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9671   -0.2098    0.3756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3852    1.1212   -0.1179 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6048   -1.5292   -0.7826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0258    1.4799    0.4824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5234    2.8400   -0.0254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0124    3.0205    0.1800 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7911    2.2716   -0.8897 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3049    2.2434   -0.6606 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7841    1.6355    0.6632 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1890    0.2752    1.0143 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6451   -0.8440    0.0918 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6948   -3.6441    0.2533 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4128   -1.6922    1.0247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0539   -2.6148   -1.4823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9068   -0.9057   -1.1275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8515   -1.4299    1.2378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2153   -3.0278    0.6129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1416   -2.2671   -0.1552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3089   -1.3248   -1.3736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8956   -0.2809    1.4673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0402   -0.1888    0.1429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0937    1.9177    0.1438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3207    1.1089   -1.2126 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2512   -0.7730   -1.4900 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1119   -2.2935   -1.3838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3020    0.7037    0.2429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0973    1.5097    1.5764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0553    3.6309    0.5173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7639    2.9690   -1.0876 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2564    2.6908    1.1887 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2319    4.0876    0.1157 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6038    2.7463   -1.8618 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4250    1.2480   -0.9909 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6948    3.2665   -0.7313 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7627    1.6864   -1.4879 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5519    2.3340    1.4763 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8783    1.5614    0.6312 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0991    0.3347    1.0386 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4996   -0.0095    2.0270 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6578   -3.8083    0.7485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0824   -4.0803    0.8887 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7032   -4.1925   -0.6948 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  2  0  0  0  0
  2  3  1  0  0  0  0
  2  8  1  0  0  0  0
  2 17  1  0  0  0  0
  2 18  1  1  0  0  0
  3  4  1  0  0  0  0
  3 19  1  0  0  0  0
  3 20  1  0  0  0  0
  4  5  1  0  0  0  0
  4 21  1  0  0  0  0
  4 22  1  0  0  0  0
  5  6  1  0  0  0  0
  5 23  1  0  0  0  0
  5 24  1  0  0  0  0
  6  7  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7  9  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 16  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 10  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 11  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 12  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 13  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 14  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 15  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 16  1  0  0  0  0
 15 43  1  0  0  0  0
 15 44  1  0  0  0  0
 17 45  1  0  0  0  0
 17 46  1  0  0  0  0
 17 47  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
7160826

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
4
1 -0.57
15 0.06
16 0.45
8 0.06

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
1
1 1 acceptor

>  <PUBCHEM_HEAVY_ATOM_COUNT>
17

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

>  <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>
3

>  <PUBCHEM_CONFORMER_ID>
006D43FA00000056

>  <PUBCHEM_MMFF94_ENERGY>
23.4445

>  <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

>  <PUBCHEM_SHAPE_FINGERPRINT>
10616163 171 18265901439491820949
10967382 1 18194683893690615309
12038231 1 18122063096296169651
12054548 360 17690569589208632918
12633257 1 17117479870846965633
13122387 1 17978510836725311377
13140716 1 18411704291773887041
14251705 54 18409732884900793105
14251711 518 17115226425876046612
14251745 187 18270114600519022730
15006816 218 18411702084551151725
17093844 170 18338788996999085745
19591789 44 18267022744168570926
19930381 70 18122060068661256795
20621476 13 18411128165140558277
20621476 7 18339373963672161369
21249577 28 18121780788122476149
2334 1 18339364191914330149
238 59 16025614178248304837
3524813 1 18130496444807150667
44154327 71 18338804536443573841
5282274 181 17909850742365901985
539174 4 17770522840749180385
58250162 1 17764023966635501152
7064713 232 18272930514117103185
7832392 63 17907578378306455198

>  <PUBCHEM_SHAPE_MULTIPOLES>
343.98
5.97
4.51
0.88
2.25
0.22
-0.01
0.03
0.52
-0.47
-0.2
-0.25
-0.1
-0.18

>  <PUBCHEM_SHAPE_SELFOVERLAP>
646.506

>  <PUBCHEM_SHAPE_VOLUME>
212.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
