22011445
 OpenBabel05082101323D

 43 42  0  0  0  0  0  0  0  0999 V2000
    0.3090    0.2824   -0.9706 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1202   -1.8005    0.1179 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9293   -0.3384    0.7034 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4592   -0.4157    0.2703 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8787   -0.9347   -0.3394 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3385   -0.7830    0.0889 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6731    1.6534   -0.8812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2307   -1.9842   -0.2844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2149    2.3315    0.1525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1449   -1.3802    0.7721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6916    2.2272   -0.2177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6171   -1.5565    0.4109 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7289    0.6797    0.2288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5775    2.8678    0.8387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9601   -0.8488   -0.8902 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0431   -0.9232    1.6265 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1986    0.6858    0.9672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1205    0.0060    1.0880 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6629   -2.0007   -0.4766 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7405   -0.4542   -1.3147 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9771   -1.2531   -0.6678 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5183   -1.3078    1.0339 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7378    1.8005   -0.6850 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4896    2.0946   -1.8677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3659   -1.5473   -1.2771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4068   -3.0614   -0.3713 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0589    3.3947    0.1760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0401    1.9748    1.1709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9894   -0.3229    0.9668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9505   -1.8778    1.7311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9835    1.1956   -0.3810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8599    2.7445   -1.1705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8564   -2.6225    0.3219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2400   -1.1547    1.2183 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2878    1.1410    1.1167 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8158    0.7613    0.3372 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4375    1.2594   -0.6528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4668    2.3596    1.8019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3265    3.9244    0.9753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6286    2.8039    0.5405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7986    0.2279   -0.8229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4132   -1.2435   -1.7493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0252   -0.9930   -1.1049 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  7  1  0  0  0  0
  2  4  1  0  0  0  0
  2  8  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 16  1  0  0  0  0
  3 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5  6  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6 13  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 11  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 12  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 14  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 15  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 15 43  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
22011445

>  <PUBCHEM_CONFORMER_RMSD>
1

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.56
2 -0.56
4 0.56
7 0.28
8 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 13 hydrophobe
1 14 hydrophobe
1 15 hydrophobe
1 2 acceptor

>  <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>
014FDE350000004E

>  <PUBCHEM_MMFF94_ENERGY>
24.3232

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.412

>  <PUBCHEM_SHAPE_FINGERPRINT>
104564 63 18411417272300410587
10493431 412 18124885555889035577
11132069 177 18189901920190403244
15295992 7 17630020704096371458
17357779 13 18341036493524098165
20261772 1 18264789674221980281
20388701 513 18411987948673280430
20510252 161 18413388717991941906
21029758 11 18339354266492841935
21041028 32 18191320457778186307
21130352 189 18338233898567420419
21160774 45 18117552929822546685
21501502 16 18121212091497778554
23402539 116 18272364300305054159
23419403 2 18119222177251657316
23557571 272 18343311357902935116
23559900 14 18055915390844488454
23598294 1 18335973178349268002
3250762 1 17910402679812283702
58734987 124 18410569613328385642
58734987 24 18339642226864959745
58734987 51 18337106868751863119
6438718 38 18059297557161796349
68521 5 18408605868159807892
7364860 26 17762339523284893795
81228 2 18261401018176770114

>  <PUBCHEM_SHAPE_MULTIPOLES>
296.95
7.42
3.03
0.92
5.41
2.02
-0.04
-1.96
0.29
-2.86
0.32
-0.32
0.1
-0.32

>  <PUBCHEM_SHAPE_SELFOVERLAP>
540.931

>  <PUBCHEM_SHAPE_VOLUME>
189.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
