81573
 OpenBabel05082101303D

 50 49  0  0  1  0  0  0  0  0999 V2000
    1.2234   -0.6430   -0.3789 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7367   -1.5642    1.0993 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1138    0.4581   -0.6043 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3657    1.1810    0.7421 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2230    2.0977    1.2020 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4370   -0.1398   -1.1081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0492    1.3211    1.4039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3069    1.7730    1.2347 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4285    1.3673   -1.6017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5449    0.9435    1.4915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4428    0.8508    0.2558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5578    3.1918    0.7990 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6687   -1.5849    0.5032 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0049    2.1277   -2.5408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7401    0.1471   -0.8710 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6223   -2.6673    0.6282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7497   -1.1708   -1.1471 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0505   -3.7690    1.5817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9604   -1.7134   -2.3083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5228   -2.2069   -0.3814 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2431    1.8326    0.6157 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6208    0.5340    1.5828 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5093    2.5408    2.1640 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1039    2.9268    0.4986 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0883    0.6292   -1.5377 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2587   -0.8959   -1.8822 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0577   -0.6040   -0.3384 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0630    0.3144    1.8004 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3423    1.4149   -1.5458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2722   -0.0637    1.8315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1106    1.4023    2.3119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7612    1.8425   -0.0867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3694    0.3306    0.5220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7460    3.8752    1.0629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4512    3.5895    1.2939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7148    3.2403   -0.2830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1457    0.7990   -1.5095 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0771    2.1763   -2.6812 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3908    2.7398   -3.1935 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4533   -3.0992   -0.3632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3070   -2.2144    0.9888 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9773   -4.2440    1.2434 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2254   -3.3720    2.5873 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2752   -4.5386    1.6475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6332   -2.1697   -3.0418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3852   -0.9355   -2.8216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2535   -2.4753   -1.9671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0265   -1.8075    0.5019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8486   -2.9975   -0.0346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2839   -2.6606   -1.0244 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2 13  2  0  0  0  0
  3  1  1  1  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  9  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  7  1  0  0  0  0
  5 23  1  0  0  0  0
  5 24  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7  8  2  3  0  0  0
  7 28  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
  9 14  2  0  0  0  0
  9 29  1  0  0  0  0
 10 11  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 15  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 16  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 17  2  0  0  0  0
 15 37  1  0  0  0  0
 16 18  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 42  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 45  1  0  0  0  0
 19 46  1  0  0  0  0
 19 47  1  0  0  0  0
 20 48  1  0  0  0  0
 20 49  1  0  0  0  0
 20 50  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
81573

>  <PUBCHEM_CONFORMER_RMSD>
1

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
29
82
93
140
113
141
14
47
66
11
96
84
155
38
123
2
116
132
119
9
122
157
23
104
71
102
149
130
58
89
134
65
19
142
99
8
76
158
3
152
36
124
138
61
22
106
31
25
109
63
154
78
20
70
95
21
126
105
5
98
159
27
143
125
77
32
101
145
115
67
136
43
137
15
4
68
111
40
86
54
135
42
64
34
75
144
146
108
150
83
139
48
10
59
69
103
110
13
24
53
107
156
37
118
114
39
81
16
151
92
80
121
18
129
35
88
26
17
133
120
55
97
94
6
44
62
60
87
73
46
74
51
153
52
148
100
41
56
50
90
49
7
112
57
85
72
128
12
33
117
45
147
79
131
30
28
91
127

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.43
10 0.14
11 0.14
12 0.14
13 0.66
14 -0.3
15 -0.29
16 0.06
17 -0.28
19 0.14
2 -0.57
20 0.14
28 0.15
29 0.15
3 0.42
37 0.15
38 0.15
39 0.15
5 0.14
7 -0.29
8 -0.28
9 -0.29

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 12 hydrophobe
1 14 hydrophobe
1 18 hydrophobe
1 2 acceptor
3 17 19 20 hydrophobe
4 8 10 11 15 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
20

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
00013EA500000052

>  <PUBCHEM_MMFF94_ENERGY>
35.5566

>  <PUBCHEM_FEATURE_SELFOVERLAP>
30.472

>  <PUBCHEM_SHAPE_FINGERPRINT>
10316853 100 17324634978862159123
11321824 6 17840858582413874553
11578080 2 17977349821419811264
121448 382 18268162014013434168
12553582 1 18201719509936379769
12596599 1 17199124549434473103
14251711 518 18130778014679427271
14787075 74 17767105876311187068
16752209 62 17844532102544961865
19026451 147 16837364324305719775
19777482 4 17615372923870144279
19930374 2 16318367944999004107
20691752 17 18267864067752611193
20905425 154 17271143643147676109
21634736 98 18201722907091986884
232386 152 18059853905054365672
23419403 2 16396259762497977347
23598291 2 18048610221817958159
238 59 17749107841605795903
2748010 2 16253626084778629057
2803657 2 18271793584797371923

>  <PUBCHEM_SHAPE_MULTIPOLES>
399.85
5.44
3.91
2.19
2.24
1.86
-1.03
0.61
-1.57
0.04
1.7
-0.37
-0.2
-2.22

>  <PUBCHEM_SHAPE_SELFOVERLAP>
770.348

>  <PUBCHEM_SHAPE_VOLUME>
242.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
