2912
 OpenBabel05082101303D

 47 49  0  0  1  0  0  0  0  0999 V2000
   -4.7932    0.8701    2.0698 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -6.4204    2.1059   -0.0608 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.1473   -1.2880   -1.5358 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5759    0.2006   -1.9395 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5304   -0.4451    1.1264 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6173   -4.6384   -1.2304 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4930    1.4566    0.2884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6266    0.6195   -0.2274 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5016    1.0012   -1.1356 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7854    2.8853    0.6035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4724    0.8451    1.1896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9350    1.2121   -0.4610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5645   -0.0604   -1.5837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9305    1.3738    0.4237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2540   -2.3811   -1.2841 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4985   -2.1422   -0.0191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0202   -3.6437   -1.2595 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6768   -1.3958   -0.0384 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0242   -2.6657    1.1837 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3806   -1.1728    1.1450 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7279   -2.4426    2.3672 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9061   -1.6962    2.3477 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5358    0.7318    0.3966 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1698    1.9118    1.0185 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9061    0.6968   -0.9355 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1742    3.0972    0.2831 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9106    1.8821   -1.6709 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5447    3.0822   -1.0615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6828   -0.4020    0.1357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6849    1.7597   -1.8913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8503    3.4514    0.6864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3125    2.9753    1.5592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3830    3.3863   -0.1658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4601    1.3536    2.1613 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5243    0.9509    0.7679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7169   -0.1894    1.4085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1170    1.5477   -1.4816 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4442   -2.4534   -2.1296 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1029   -1.1126   -0.9911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9018   -3.2294    1.2477 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3552   -2.8439    3.3051 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4488   -1.5238    3.2731 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8810    1.9265    2.0652 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2138   -0.2290   -1.4124 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8884    4.0315    0.7575 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2033    1.8712   -2.7168 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5487    4.0052   -1.6339 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2 14  1  0  0  0  0
  3 13  1  0  0  0  0
  3 15  1  0  0  0  0
  4 13  2  0  0  0  0
  5 20  1  0  0  0  0
  5 23  1  0  0  0  0
  6 17  3  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 29  1  1  0  0  0
  9 13  1  0  0  0  0
  9 30  1  6  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 14  2  0  0  0  0
 12 37  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 38  1  6  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 39  1  0  0  0  0
 19 21  2  0  0  0  0
 19 40  1  0  0  0  0
 20 22  2  0  0  0  0
 21 22  1  0  0  0  0
 21 41  1  0  0  0  0
 22 42  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 43  1  0  0  0  0
 25 27  2  0  0  0  0
 25 44  1  0  0  0  0
 26 28  2  0  0  0  0
 26 45  1  0  0  0  0
 27 28  1  0  0  0  0
 27 46  1  0  0  0  0
 28 47  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
2912

>  <PUBCHEM_CONFORMER_RMSD>
1.4

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
40
1 -0.14
10 0.09
11 0.09
12 -0.19
13 0.72
14 0.28
15 0.62
16 -0.14
17 0.36
18 -0.15
19 -0.15
2 -0.14
20 0.08
21 -0.15
22 -0.15
23 0.08
24 -0.15
25 -0.15
26 -0.15
27 -0.15
28 -0.15
29 0.1
3 -0.43
30 0.1
37 0.15
39 0.15
4 -0.57
40 0.15
41 0.15
42 0.15
43 0.15
44 0.15
45 0.15
46 0.15
47 0.15
5 -0.17
6 -0.56
7 -0.19
8 -0.06
9 -0.1

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7.6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 4 acceptor
1 5 acceptor
1 6 acceptor
3 7 10 11 hydrophobe
6 16 18 19 20 21 22 rings
6 23 24 25 26 27 28 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
28

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

>  <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>
00000B600000007B

>  <PUBCHEM_MMFF94_ENERGY>
93.6414

>  <PUBCHEM_FEATURE_SELFOVERLAP>
30.447

>  <PUBCHEM_SHAPE_FINGERPRINT>
11112662 9 18413111636730124559
11578080 2 17053071948449356710
11720765 8 10519697844063558003
12156800 1 17031399500597835974
12422481 6 8716335123603900679
12788726 201 17544192044268606636
13583140 156 17460578243888758479
13965767 371 17118001091024668626
14251757 17 12895078353631209345
14787075 74 18263083378457604859
14790565 3 18342173397564641877
14955137 171 18118959196926388530
20465049 17 18336277747407203580
23419403 2 17254338480144010898
23558518 356 17832982020157025452
23559900 14 17694780727791619325
238 59 18334869272833142528
2637199 183 18343030964846838092
35225 105 17975161995080137708
3797600 57 18411135797022987475
392239 28 18260276230692857673
4340502 62 18187090546568122465
445580 13 18260830397775774481
469060 322 17170102888162668087
6034566 193 16952818521336826076
8988823 20 18042399124373901025

>  <PUBCHEM_SHAPE_MULTIPOLES>
557.38
8.98
4.64
2.09
10.53
3.37
0.45
-9.82
1.17
-0.94
-0.95
-0.39
1.12
-1.93

>  <PUBCHEM_SHAPE_SELFOVERLAP>
1178.859

>  <PUBCHEM_SHAPE_VOLUME>
311.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
