109245
 OpenBabel05082101313D

 46 47  0  0  1  0  0  0  0  0999 V2000
   -2.9307   -1.1959    0.6851 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8484   -0.4761   -1.2995 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4059   -0.1838   -1.3828 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5828   -1.2366   -0.4331 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0754   -1.5636   -0.6885 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4055   -0.5201    0.9138 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2512    0.7517    1.0265 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9930   -0.4050   -1.5804 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9973   -0.4283   -0.3153 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6356    0.6201    0.4446 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5080   -2.8272    0.0628 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5886    1.7367    0.7564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9363    0.8972   -0.6817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2410    0.8677   -0.1613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1585    2.0495   -0.4835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7532    1.9607    0.5376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6707    3.1424    0.2157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0867   -0.3057   -0.3406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9681    3.0981    0.7261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1260   -2.5793    0.3729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9120   -3.4025    1.6253 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0175   -2.1782   -0.3872 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2087   -1.7642   -1.7597 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7358   -1.2093    1.7040 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3615   -0.3223    1.1669 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3563    0.9580    2.1011 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8066    1.6467    0.6266 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0921   -0.9963   -2.5005 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5672    0.5026   -1.7852 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0113   -0.4831   -0.7047 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8792   -3.6790   -0.2177 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5441   -3.0898   -0.1802 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4446   -2.7030    1.1491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0267   -0.9610   -1.5803 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7394    1.8168    1.8377 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1907    2.6882    0.3889 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5692    1.5848    0.2934 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7994    2.1898   -0.9729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7633    1.9388    0.9388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0710    4.0399    0.3366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3693    3.9520    1.2641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1457   -2.7305    0.0026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4114   -2.8787   -0.4016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0534   -4.4676    1.4222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9017   -3.2484    2.0186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6096   -3.0963    2.4118 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 20  1  0  0  0  0
  2 18  2  0  0  0  0
  3  8  1  0  0  0  0
  3 13  1  0  0  0  0
  3 34  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4 22  1  1  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  5 23  1  6  0  0  0
  6  7  1  0  0  0  0
  6 24  1  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
  7 27  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 10  2  0  0  0  0
  9 30  1  0  0  0  0
 10 12  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  2  0  0  0  0
 14 18  1  0  0  0  0
 15 17  1  0  0  0  0
 15 38  1  0  0  0  0
 16 19  1  0  0  0  0
 16 39  1  0  0  0  0
 17 19  2  0  0  0  0
 17 40  1  0  0  0  0
 19 41  1  0  0  0  0
 20 21  1  0  0  0  0
 20 42  1  0  0  0  0
 20 43  1  0  0  0  0
 21 44  1  0  0  0  0
 21 45  1  0  0  0  0
 21 46  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
109245

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.43
10 -0.28
12 0.14
13 0.1
14 0.09
15 -0.15
16 -0.15
17 -0.15
18 0.63
19 -0.15
2 -0.57
20 0.28
3 -0.87
30 0.15
34 0.4
38 0.15
39 0.15
40 0.15
41 0.15
5 0.14
7 0.14
8 0.37
9 -0.29

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 2 acceptor
1 3 cation
1 3 donor
6 13 14 15 16 17 19 rings
6 4 5 6 7 9 10 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
21

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

>  <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>
2

>  <PUBCHEM_CONFORMER_ID>
0001AABD0000009C

>  <PUBCHEM_MMFF94_ENERGY>
67.7602

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

>  <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 18343575265693356154
10616163 171 18342176639858534486
10906281 52 18271536351164933749
11552529 35 17988364870440182691
12553582 1 18193863619731289215
12596599 1 17967256386101143662
12633257 1 17984988080993771800
13004483 165 18271790316686170663
13140716 1 18198628735121003953
14081887 123 18408884065971275690
14223421 5 18341610391370366180
14289901 80 18272362058163001994
14787075 74 17827077612908962328
15375462 6 18342172263413518868
17859628 97 17327462419544572411
19591789 44 17113543073500536276
20600515 1 17968918869014908797
20681677 274 18336822001304954546
21501502 16 18200027322717741012
221490 88 18343025441835276506
23419403 2 17320958151067339023
23557571 272 18410582798556386754
23558518 356 18339923693077915933
23559900 14 18335979783961502598
392239 28 18265051508502884192
469060 322 17626069265005891474
49207404 50 18272646866261012354
5104073 3 18271520889102820354
5283173 99 18193258720932840197
6287921 2 18336840727526175020
7097593 13 17761205514807045318
81228 2 18197512744284072605
8809292 202 18126005957836071726
9709674 26 18270401568748738798

>  <PUBCHEM_SHAPE_MULTIPOLES>
415.45
7.78
3.83
1.27
3.78
0.49
0.08
2.4
-1.08
-2.47
-1.51
-0.28
0.39
1.21

>  <PUBCHEM_SHAPE_SELFOVERLAP>
857.053

>  <PUBCHEM_SHAPE_VOLUME>
237.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
