23724475
  -OEChem-12282219303D

 57 59  0     1  0  0  0  0  0999 V2000
   -2.2727    2.9249   -1.2498 P   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0144    0.8264   -0.1451 P   0  0  1  0  0  0  0  0  0  0  0  0
    1.1920    1.2591    0.7343 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5228    3.6548    1.9503 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5603    2.4784    0.5709 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9301    2.0876   -0.9131 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4021   -2.3941    0.5714 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7817   -0.1228    0.2858 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3445   -0.2259    2.6787 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4119    1.7793   -1.3039 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4774   -2.3684    1.9888 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7315   -0.7884    1.1408 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4392   -4.1482    0.1960 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0956    3.3353   -2.8045 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5780    4.0659   -0.3240 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0179   -0.1514   -0.9541 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6557    1.5692    0.9909 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4825   -3.4233   -2.4289 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8607   -0.1475   -0.1035 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1084   -2.0988   -0.6378 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2909    3.3515    0.5749 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2418    2.2698    0.1083 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9403    2.6565    0.4690 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6081    1.0193    0.6932 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3110    2.7713   -0.9129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7312   -1.4369    2.0368 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9962   -1.1837    1.2144 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5929   -1.9493    1.1615 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9547   -0.9898    0.2049 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0300   -0.4479   -1.1767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4434   -2.9040   -0.3498 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1016   -3.1225    0.3429 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1892   -1.5088   -1.9709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0008   -4.1989   -0.9217 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3081   -2.4387   -1.7174 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3703    4.2841    0.0105 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2597    2.2410   -0.9879 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2321    3.0004    1.2313 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9523    0.8377    1.7184 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1621    3.8273   -1.1654 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9336    2.3342   -1.6970 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3505    2.8610    2.4836 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0886    1.7067    0.3048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9548   -2.1717    2.8209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8020   -0.8838    1.8937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2208   -1.1748    0.4874 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2027    0.2160   -1.3775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2963   -2.1884   -1.1672 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8883   -2.7179   -0.4347 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5194   -1.7127   -2.7972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3260   -4.6311   -1.6672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1587   -4.9408   -0.1306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9746   -4.0230   -1.3912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5249   -0.4058    3.1701 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1358   -3.0228    2.6218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5108    4.0886   -3.0341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6182   -0.7391   -0.4475 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 10  1  0  0  0  0
  1 14  1  0  0  0  0
  1 15  2  0  0  0  0
  2  8  1  0  0  0  0
  2 10  1  0  0  0  0
  2 16  1  0  0  0  0
  2 17  2  0  0  0  0
  3 23  1  0  0  0  0
  3 24  1  0  0  0  0
  4 21  1  0  0  0  0
  4 42  1  0  0  0  0
  5 22  1  0  0  0  0
  5 43  1  0  0  0  0
  6 25  1  0  0  0  0
  7 27  1  0  0  0  0
  7 31  1  0  0  0  0
  8 27  1  0  0  0  0
  9 26  1  0  0  0  0
  9 54  1  0  0  0  0
 11 28  1  0  0  0  0
 11 55  1  0  0  0  0
 12 29  2  0  0  0  0
 13 32  2  0  0  0  0
 14 56  1  0  0  0  0
 16 57  1  0  0  0  0
 18 35  2  0  0  0  0
 19 24  1  0  0  0  0
 19 29  1  0  0  0  0
 19 30  1  0  0  0  0
 20 29  1  0  0  0  0
 20 35  1  0  0  0  0
 20 49  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 36  1  0  0  0  0
 22 24  1  0  0  0  0
 22 37  1  0  0  0  0
 23 25  1  0  0  0  0
 23 38  1  0  0  0  0
 24 39  1  0  0  0  0
 25 40  1  0  0  0  0
 25 41  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 44  1  0  0  0  0
 27 45  1  0  0  0  0
 28 32  1  0  0  0  0
 28 46  1  0  0  0  0
 30 33  2  0  0  0  0
 30 47  1  0  0  0  0
 31 32  1  0  0  0  0
 31 34  1  0  0  0  0
 31 48  1  0  0  0  0
 33 35  1  0  0  0  0
 33 50  1  0  0  0  0
 34 51  1  0  0  0  0
 34 52  1  0  0  0  0
 34 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
23724475

> <PUBCHEM_CONFORMER_RMSD>
1.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
43
1 1.51
10 -0.54
11 -0.68
12 -0.57
13 -0.57
14 -0.77
15 -0.7
16 -0.77
17 -0.7
18 -0.57
19 -0.47
2 1.51
20 -0.49
21 0.28
22 0.28
23 0.28
24 0.58
25 0.28
26 0.28
27 0.56
28 0.34
29 0.69
3 -0.56
30 -0.04
31 0.34
32 0.45
33 -0.14
35 0.62
4 -0.68
42 0.4
43 0.4
47 0.15
49 0.37
5 -0.68
50 0.15
54 0.4
55 0.4
56 0.5
57 0.5
6 -0.55
7 -0.56
8 -0.55
9 -0.68

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10

> <PUBCHEM_PHARMACOPHORE_FEATURES>
21
1 11 acceptor
1 11 donor
1 12 acceptor
1 13 acceptor
1 14 acceptor
1 15 acceptor
1 16 acceptor
1 17 acceptor
1 18 acceptor
1 20 donor
1 3 acceptor
1 4 acceptor
1 4 donor
1 5 acceptor
1 5 donor
1 7 acceptor
1 9 acceptor
1 9 donor
5 3 21 22 23 24 rings
6 19 20 29 30 33 35 rings
6 7 26 27 28 31 32 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
35

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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>
21

> <PUBCHEM_CONFORMER_ID>
016A01BB00000001

> <PUBCHEM_MMFF94_ENERGY>
39.9836

> <PUBCHEM_FEATURE_SELFOVERLAP>
106.643

> <PUBCHEM_SHAPE_FINGERPRINT>
11285246 1 17120032962896476030
11828532 37 18114464561064660451
12156800 1 17403957852833765127
12422481 6 18197197339413779864
12553582 1 17467361453296037009
12712778 12 18043804282949062330
13402501 40 18408601461302192788
13642711 20 17907569238442074167
14251757 17 18268427945170736658
14725015 67 18261105241117258459
20764821 26 18334577996323804557
23559900 14 18059584632496909898
238918 7 18268700779042792152
3298306 158 17972873658027086525
3380486 145 18265627652279853865
35225 105 17969483936255104551
4409770 3 17834705715640843542

> <PUBCHEM_SHAPE_MULTIPOLES>
624.11
8.58
6.17
2.09
0.57
0.19
-0.17
-0.42
-0.39
-0.92
-1.84
0.06
-0.18
3.12

> <PUBCHEM_SHAPE_SELFOVERLAP>
1277.827

> <PUBCHEM_SHAPE_VOLUME>
361.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$