5366044
 OpenBabel05082101313D

 44 44  0  0  0  0  0  0  0  0999 V2000
   -0.9913    0.8015    0.4893 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0395    2.5423   -0.6021 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1562   -1.5977   -0.1517 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0388   -1.1129    1.0058 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1644   -0.5618   -0.6381 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8718    0.0832    0.6360 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2110    0.0088    0.1240 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2763   -0.2039   -2.0982 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1474    0.1068    0.2058 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1794    1.0097   -0.2891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1957    1.2932    1.1365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1030    0.2421    0.5508 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8192    1.4168   -0.1093 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0116   -1.1013   -0.0184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0402    1.6456    0.2303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1813    0.6307   -0.2305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8455   -1.0979    0.8014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0211   -0.3420   -0.7729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6852   -2.0706    0.2588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7731   -1.6926   -0.5284 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7957   -1.9294   -0.9798 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5989   -2.4866    0.1704 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4254   -0.8530    1.8773 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6739   -1.9406    1.3398 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3545    1.0361    0.7443 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1780   -0.2778    1.1745 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9265   -1.0374   -2.7158 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3239   -0.0070   -2.3532 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7246    0.6935   -2.3864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0898    0.9083   -1.3444 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5626    2.0179   -0.0959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7561    2.2139    1.3428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8105    0.9766    2.1143 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1249    1.4432   -1.1604 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7093    1.5453    0.5153 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1637    2.2763    0.0669 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3983   -1.1031   -1.0431 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4778   -2.0442    0.1232 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8617   -1.0902    0.6714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3817    1.6798   -0.4285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0002   -1.4024    1.4120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8678   -0.0478   -1.3863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4919   -3.1224    0.4487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4267   -2.4500   -0.9511 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 15  1  0  0  0  0
  2 15  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 21  1  0  0  0  0
  3 22  1  0  0  0  0
  4  6  1  0  0  0  0
  4 23  1  0  0  0  0
  4 24  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  2  0  0  0  0
  6 25  1  0  0  0  0
  7 10  1  0  0  0  0
  7 26  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 12  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 16  2  0  0  0  0
 12 17  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 16 18  1  0  0  0  0
 16 40  1  0  0  0  0
 17 19  2  0  0  0  0
 17 41  1  0  0  0  0
 18 20  2  0  0  0  0
 18 42  1  0  0  0  0
 19 20  1  0  0  0  0
 19 43  1  0  0  0  0
 20 44  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5366044

>  <PUBCHEM_CONFORMER_RMSD>
1

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
38
65
11
47
69
64
165
220
17
56
127
148
94
180
27
204
45
175
143
128
214
6
197
221
116
25
41
212
13
9
53
154
157
126
10
19
167
91
2
195
118
133
228
160
86
103
58
223
207
54
130
70
52
7
43
63
168
42
68
155
24
29
62
184
104
49
177
109
46
59
215
113
206
84
88
213
141
153
152
3
51
37
93
39
78
106
100
137
115
134
219
170
48
205
21
179
187
32
198
66
117
73
211
33
129
201
226
57
145
80
123
34
102
35
210
92
131
217
224
189
163
83
99
5
30
138
176
218
124
67
101
89
82
135
122
139
125
26
111
61
4
110
182
202
14
146
90
97
192
166
16
55
162
105
72
209
20
222
156
151
18
44
149
8
114
186
185
60
161
40
74
140
15
71
194
75
85
196
144
23
121
183
50
36
96
28
203
119
22
227
95
181
208
12
150
172
169
158
178
200
107
132
191
188
108
112
216
159
76
31
120
199
77
79
136
171
142
98
164
81
174
173
147
190
193
225
87

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.43
10 0.42
11 0.2
12 -0.14
13 0.14
14 0.14
15 0.66
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.57
20 -0.15
25 0.15
26 0.15
3 0.14
4 0.14
40 0.15
41 0.15
42 0.15
43 0.15
44 0.15
5 -0.28
6 -0.29
7 -0.29
8 0.14
9 -0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 2 acceptor
1 8 hydrophobe
3 9 13 14 hydrophobe
4 3 4 5 6 hydrophobe
6 12 16 17 18 19 20 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
20

>  <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>
0051E11C00000041

>  <PUBCHEM_MMFF94_ENERGY>
34.3347

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.379

>  <PUBCHEM_SHAPE_FINGERPRINT>
10447042 23 18334005086426022254
10613725 11 8430316840176767796
10968037 39 18409728469885234011
11315181 36 18343585153272613153
11724838 91 18409728496166857716
12596602 18 18334010597116976642
12616971 3 17313401014782463445
12730499 353 16415482645458040742
13177829 73 8935006975029584602
13533116 47 17385996223157509602
13911882 115 17632305557388042542
14251732 16 18341331167146429256
14251752 14 8142091957219584550
14429380 30 18053379083486026079
1454969 45 18411982498750009900
14787075 74 18408042914296600008
15183329 4 9943528488353410960
15716309 27 18060700589158258022
15880784 105 18271530784433488258
17857418 61 18260830397105926432
18222031 100 16805327661461019134
20511986 3 17894617150196013411
20621476 66 8574714615220019927
21315759 40 14189569737014667676
21365058 27 15123513644274391444
21623969 137 16988847159700273878
21756936 100 9655574102600222177
23402539 116 17967251992186036941
23536379 177 9439402428566622392
23559900 14 18337103574876249633
2838139 119 11819272278587246907
3004659 81 17822288007135521875
3009799 131 15285355124368791916
32948 21 8286193955603959090
339767 52 18333447651447940411
4325135 7 18272088301216148588
474229 33 18343864411613838110
54446538 1 10879986965209162435
67856867 119 18187370981667310804
7062679 117 18410293605618293507
7495541 125 18202279217337185936

>  <PUBCHEM_SHAPE_MULTIPOLES>
399.85
19.28
1.98
1.13
13.14
0.22
-0.35
-4.4
0.28
-1.48
0.02
0.16
-0.05
-0.32

>  <PUBCHEM_SHAPE_SELFOVERLAP>
798.611

>  <PUBCHEM_SHAPE_VOLUME>
236.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
