61000
 OpenBabel05082101303D

 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  3  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>
61000

>  <PUBCHEM_CONFORMER_RMSD>
1

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

>  <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>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
0000EE4800000043

>  <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

$$$$
