5365850
 OpenBabel05082101313D

 43 42  0  0  0  0  0  0  0  0999 V2000
    1.9247    0.1771    0.7293 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7111    1.6138    0.9901 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5676    0.6635   -1.0397 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1355   -1.0627    0.5163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8748   -0.5608   -0.1674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1824    1.2354   -0.8224 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9584   -0.7630    1.4430 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6674   -1.2976   -0.9191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2697    0.7377    0.0346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2605   -1.0990   -0.3938 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0998    1.2625    0.3274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8665    2.4712   -1.6257 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2225    0.4932    1.0359 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8319   -1.6340   -1.8367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3784   -0.8392    0.3101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4682    0.0895    1.4873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6833   -1.4875   -0.0692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3070    1.4472   -0.8307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6735    0.3919   -2.0978 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8467   -0.2280    0.5381 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6639   -1.9492    0.8860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1709   -1.3732   -0.3912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7431   -0.3232    0.8943 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2677   -1.6144    1.4581 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3067   -0.6231    2.4724 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9422   -2.1194   -0.9448 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1626   -0.4075   -1.3111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5264   -0.1333    0.6320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3372   -1.7782   -1.2423 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5511    1.7282   -0.5539 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0390    1.9875    1.1467 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0195    3.0141   -1.2888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7267    2.2057   -2.6787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7006    3.1792   -1.5620 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5609   -0.8178   -1.8604 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3436   -2.5428   -1.5042 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4745   -1.8001   -2.8578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7296   -0.4708    2.3908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5368    0.6263    1.6835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2420    0.8448    1.3134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4239   -0.7247   -0.3313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5823   -2.1604   -0.9272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0712   -2.0755    0.7691 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 13  1  0  0  0  0
  2 13  2  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 18  1  0  0  0  0
  3 19  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 20  1  0  0  0  0
  4 21  1  0  0  0  0
  5 10  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6  9  2  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 14  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
 10 15  2  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5365850

>  <PUBCHEM_CONFORMER_RMSD>
1

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
84
26
36
161
54
173
140
91
102
5
148
123
15
158
56
150
177
100
28
7
110
169
160
114
93
38
96
132
104
14
63
20
113
61
85
157
76
99
67
95
78
4
133
144
65
127
146
154
27
111
98
168
37
30
143
156
77
163
33
21
34
120
171
176
137
74
108
129
92
2
90
116
101
80
138
153
81
18
11
149
122
35
79
125
105
49
3
135
162
6
106
60
82
136
172
9
29
46
166
41
109
52
155
58
44
142
175
178
69
89
151
103
126
17
64
164
24
10
97
70
112
128
165
131
147
13
87
8
32
55
43
121
141
124
45
94
22
73
139
180
119
57
48
86
179
130
62
25
134
23
66
174
72
40
159
68
107
39
42
47
118
50
12
31
75
167
71
117
152
53
19
88
16
170
115
145
59
83
51

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.43
10 -0.29
11 0.42
12 0.14
13 0.66
15 -0.28
16 0.14
17 0.14
2 -0.57
28 0.15
29 0.15
3 0.14
5 0.14
6 -0.28
7 0.06
9 -0.29

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 12 hydrophobe
1 14 hydrophobe
1 2 acceptor
3 15 16 17 hydrophobe
4 3 5 6 10 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
17

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
0051E05A0000001A

>  <PUBCHEM_MMFF94_ENERGY>
13.0162

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.374

>  <PUBCHEM_SHAPE_FINGERPRINT>
10014705 185 10159689239836582513
10692045 39 13542198142688436860
11128504 68 15936412221552238454
12596602 18 18060136583302304587
13533116 47 17632295704854131258
13673619 4 18342179938657317812
13914758 101 17918269836861010917
13955234 65 17774992536553484520
14123256 34 17967821591487772443
1420 369 18260542338202670993
14251732 14 17894639136381411134
14251757 5 16298967457469326115
14251758 9 15123515770087971196
14251764 30 18412547582832847558
14350574 20 18413106148299613490
14455015 7 18131067113201755478
14528608 73 12973604430404649458
14617045 38 18335141981475886890
15537594 2 17967246512014132795
173720 79 13254795728904579677
17844677 252 18261106374635735693
1813 80 18259705614202025445
18222031 100 18113334236887354469
193927 3 18113338622096436497
20388580 30 17531245092803387501
20554085 129 10375590352705629663
20621476 21 18342184349341356886
20871999 31 16370719306060547853
212916 134 11312052141144546764
22765269 38 12107798423430010750
23016692 55 18186522098639727015
23424782 7 11963687625053363233
23590187 90 12107790705225878590
2767999 5 11239998945232387419
2916195 48 9295288344102390751
314173 85 18114176454346870513
351380 3 18113893866731030843
5104073 3 18265876021954725832
5352402 22 17988923362296165398
53917941 68 10663813058288973257

>  <PUBCHEM_SHAPE_MULTIPOLES>
338.11
16.46
2
1.56
5.16
0.85
0.17
-12.15
-0.05
-0.18
0.78
-1.56
0.03
1.47

>  <PUBCHEM_SHAPE_SELFOVERLAP>
634.266

>  <PUBCHEM_SHAPE_VOLUME>
210.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
