6124299
 OpenBabel05082101313D

 33 33  0  0  1  0  0  0  0  0999 V2000
   -1.7357    0.3657   -0.1235 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4963   -1.7232    0.4577 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6859    1.2463   -1.7809 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0945   -0.7914    1.9804 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9228    2.1717    1.1051 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8950    0.5774   -0.0310 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1971    0.9682    0.4187 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2280   -1.8878   -0.1662 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1171    0.0754   -0.2909 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8921    1.3919   -0.2669 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9201   -0.5193   -0.3114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5485   -0.8308    0.8445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3756    1.1804   -0.4604 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5042   -0.9145   -0.4130 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2520    0.6490    0.3551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9027   -0.7145   -0.0780 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8917   -1.3238   -0.8841 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4806   -0.2176    0.1005 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5925    1.0230    0.4518 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5825    0.2236   -0.1197 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2321   -0.9497   -0.7878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2578   -0.4375   -1.2506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5128    2.0819   -1.0303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7493    1.9145    0.6875 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3102   -1.8456   -0.9414 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5226    1.3049    0.8173 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6357   -2.2410   -1.4078 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5759    0.7285    0.6173 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9933   -1.5817   -1.2374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7656   -2.3127    1.1941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6440    1.1061   -1.9387 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8899    2.2739    1.0744 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4351   -0.0934   -0.4830 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 16  1  0  0  0  0
  2 12  1  0  0  0  0
  2 30  1  0  0  0  0
  3 13  1  0  0  0  0
  3 31  1  0  0  0  0
  4 12  2  0  0  0  0
  5 19  1  0  0  0  0
  5 32  1  0  0  0  0
  6 20  1  0  0  0  0
  6 33  1  0  0  0  0
  7 13  2  0  0  0  0
  8 16  2  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
  9 22  1  6  0  0  0
 10 13  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  2  0  0  0  0
 11 17  1  0  0  0  0
 14 18  2  0  0  0  0
 14 25  1  0  0  0  0
 15 19  1  0  0  0  0
 15 26  1  0  0  0  0
 16 18  1  0  0  0  0
 17 21  2  0  0  0  0
 17 27  1  0  0  0  0
 18 28  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 29  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6124299

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.43
10 0.06
11 0.03
12 0.66
13 0.66
14 -0.18
15 -0.15
16 0.71
17 -0.15
18 -0.14
19 0.08
2 -0.65
20 0.08
21 -0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.65
30 0.5
31 0.5
32 0.45
33 0.45
4 -0.57
5 -0.53
6 -0.53
7 -0.57
8 -0.57
9 0.34

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 donor
1 6 donor
1 7 acceptor
1 8 acceptor
3 2 4 12 anion
3 3 7 13 anion
6 11 15 17 19 20 21 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
21

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <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>
10

>  <PUBCHEM_CONFORMER_ID>
005D730B0000000A

>  <PUBCHEM_MMFF94_ENERGY>
49.2275

>  <PUBCHEM_FEATURE_SELFOVERLAP>
50.868

>  <PUBCHEM_SHAPE_FINGERPRINT>
10 15 17240772786904873437
10014705 185 18342736351143091351
10912923 1 15913613843555381814
11089746 13 18342451530750665622
12236239 1 15285363907413336412
12403259 415 18412269453577651210
12596602 18 16733272334818040328
12616971 3 14345803755168563878
12633257 1 15864076480915825111
13167372 99 17845660231080791664
13533116 47 17896313623823857146
13675066 3 18335427893406456518
14251718 22 11815895661118959954
14251764 18 14923952262062511931
14528608 73 18060132137351633356
15537594 2 12829212174241639152
16079462 125 18335132090049568492
16988056 13 12808466343735336147
17844677 252 18410864282344675536
19489759 90 17894631470038912835
200 152 17060336297726299399
20281389 69 17967813816826612269
20645477 56 18410855473324430198
20645477 70 17916867898683660798
21033648 29 18339071687688678024
21150785 3 15051725413521176544
220451 1 14056726751090036514
221357 26 17989204807461721712
22289505 5 18273495663747822656
23402539 116 18335417980257973279
23559900 14 18342454854854957752
2838139 119 18271801298558876005
2916195 48 18410290354554806282
29717793 49 16415203351987197132
300161 21 17676203546331527307
3545911 37 18261115140895484847
4073 2 18187372051541389914
5104073 3 18334016059961969338
542803 24 15913334589414236818
59682541 35 18187379710274927793
90127 26 18333739039198263698

>  <PUBCHEM_SHAPE_MULTIPOLES>
385.22
17.11
1.67
1.08
1.14
0.11
0.1
6.06
-1.41
-0.04
0.12
-0.98
0.04
2.13

>  <PUBCHEM_SHAPE_SELFOVERLAP>
807.632

>  <PUBCHEM_SHAPE_VOLUME>
214.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
