40724756
  -OEChem-04192402003D

 53 56  0     1  0  0  0  0  0999 V2000
   -4.8776   -1.2321   -1.5635 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7927    0.9815    0.0083 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6513   -0.9684   -1.4992 N   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4465   -0.3898    0.3305 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6293   -1.6158   -1.3366 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9463    1.4844   -0.7466 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9004    1.9949    0.5892 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4964    2.4791   -1.8156 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4451    2.9849   -0.4806 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6315    3.5858   -1.2249 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8857   -0.2501    0.6680 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5325   -1.4344    0.0216 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0426   -1.4271   -1.4021 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3377   -0.2835    1.9872 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6314   -2.6524    0.6941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2680   -2.0071   -1.0900 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4366   -1.5015    2.6599 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0834   -2.6859    2.0134 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3683   -0.5237   -2.8694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5433   -1.3076   -0.6889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5932    0.2935    0.7401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8086    0.0213    0.0976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8161   -0.9896   -0.9976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5594    1.2372    1.7699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9792    0.6832    0.4773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7273    1.8999    2.1513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9333    1.6234    1.5066 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4834    0.6613   -1.2328 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6495    1.9667   -0.0562 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4210    2.5301    1.3931 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0127    1.5239    1.0276 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9264    1.9493   -2.5888 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3738    2.9146   -2.3066 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8521    3.7819   -0.0185 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7910    2.4715   -1.1969 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2289    4.1985   -0.5391 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2748    4.2460   -2.0232 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7094   -0.7795   -1.9851 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1590   -2.4203   -1.8589 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6242    0.6281    2.5053 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3630   -3.5847    0.2043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4524   -2.7530   -1.8724 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0574   -2.5485   -0.1954 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7901   -1.5279    3.6865 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1612   -3.6344    2.5369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6513   -0.1338   -2.9596 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4960   -1.3313   -3.5994 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0337    0.3008   -3.1490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5692   -0.1967    0.7981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6269    1.4633    2.2806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9279    0.4823   -0.0119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6969    2.6331    2.9522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8391    2.1421    1.8073 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  2  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 11  1  0  0  0  0
  3 13  1  0  0  0  0
  3 16  1  0  0  0  0
  3 19  1  0  0  0  0
  4 20  1  0  0  0  0
  4 21  1  0  0  0  0
  4 49  1  0  0  0  0
  5 20  2  0  0  0  0
  5 23  1  0  0  0  0
  6  8  1  0  0  0  0
  6 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7  9  1  0  0  0  0
  7 30  1  0  0  0  0
  7 31  1  0  0  0  0
  8 10  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
  9 10  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  2  0  0  0  0
 12 13  1  0  0  0  0
 12 15  2  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 17  1  0  0  0  0
 14 40  1  0  0  0  0
 15 18  1  0  0  0  0
 15 41  1  0  0  0  0
 16 20  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 17 18  2  0  0  0  0
 17 44  1  0  0  0  0
 18 45  1  0  0  0  0
 19 46  1  0  0  0  0
 19 47  1  0  0  0  0
 19 48  1  0  0  0  0
 21 22  1  0  0  0  0
 21 24  2  0  0  0  0
 22 23  1  0  0  0  0
 22 25  2  0  0  0  0
 24 26  1  0  0  0  0
 24 50  1  0  0  0  0
 25 27  1  0  0  0  0
 25 51  1  0  0  0  0
 26 27  2  0  0  0  0
 26 52  1  0  0  0  0
 27 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
40724756

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
130
208
82
205
157
108
47
135
214
77
164
122
104
180
67
145
100
183
167
72
156
166
211
155
162
193
105
207
189
161
42
57
187
137
233
151
228
17
141
129
134
109
6
173
185
213
225
227
220
49
210
18
93
147
218
96
234
45
179
153
115
144
136
192
65
219
177
68
15
230
178
196
182
2
52
201
38
97
55
149
221
3
190
143
60
27
85
33
19
36
117
101
174
224
184
30
61
199
163
125
206
111
21
116
119
31
99
222
16
158
79
53
138
40
232
48
217
127
62
69
74
150
54
28
58
102
181
23
118
168
92
86
212
20
39
215
160
191
107
146
43
35
9
10
41
26
110
202
13
75
84
216
81
24
29
88
231
8
64
56
83
226
148
112
70
113
188
37
78
90
170
71
95
128
25
165
175
121
50
59
12
171
106
176
89
4
22
7
195
154
63
152
197
87
198
73
46
5
142
66
223
44
98
80
133
132
204
94
76
120
203
172
11
126
140
169
159
139
114
14
124
34
186
200
103
91
123
209
194
229
32
51
131

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
33
1 -0.57
11 0.1
12 -0.14
13 0.41
14 -0.15
15 -0.15
16 0.33
17 -0.15
18 -0.15
19 0.27
2 -0.84
20 0.44
21 0.1
22 0.09
23 0.69
24 -0.15
25 -0.15
26 -0.15
27 -0.15
3 -0.81
4 -0.55
40 0.15
41 0.15
44 0.15
45 0.15
49 0.4
5 -0.66
50 0.15
51 0.15
52 0.15
53 0.15
6 0.37
7 0.37

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 2 cation
1 3 cation
1 4 donor
1 5 donor
6 11 12 14 15 17 18 rings
6 2 6 7 8 9 10 rings
6 21 22 24 25 26 27 rings
6 4 5 20 21 22 23 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
3

> <PUBCHEM_CONFORMER_ID>
026D691400000001

> <PUBCHEM_MMFF94_ENERGY>
91.0854

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.732

> <PUBCHEM_SHAPE_FINGERPRINT>
10369192 42 16373287902693966636
10382601 240 18187653535065655204
10670039 82 17917438660713062429
10906281 52 18046358681037674516
11640471 11 18267024040689259086
12156800 1 11660869722491733756
12633257 1 18187636999146160034
12788726 201 18054501684694396471
13224815 77 17346597478396064739
13583140 156 18113624525305742251
13965767 371 17842265970029680618
14787075 74 17255117273199104918
15297060 5 17202785738027605833
16752209 62 17703513314979073637
17349148 13 18131339817939754319
17980427 23 17917129637863288857
19315092 285 17752456992885033891
20715895 44 17984979285776903905
20739085 24 18338506448966301298
20764821 26 18122634855513352613
21421861 104 18261118417913768992
22149856 69 17274838926758774251
22749437 52 17775283812107403185
23557571 272 16415193524854162279
23559900 14 17273707446713650063
341906 21 17775279452599708963
35225 105 16670521225945255724
38570 142 18191046653855757148
4409770 3 16108685571498000950
474 4 18412553097903119395
474144 1 18411980295004921873
513202 73 17686608049352547938
513532 50 14979392846691586776
5895379 119 17917722261819780192
6786 2 17100344382097871492
6823239 73 16702308970355958512
7064713 232 17702942513978526881
7288768 16 17470722673322450572

> <PUBCHEM_SHAPE_MULTIPOLES>
529.85
9.8
3.5
2.56
10.38
1.95
-0.16
1.67
-2.97
-4.09
0.27
-0.38
-0.55
-4.18

> <PUBCHEM_SHAPE_SELFOVERLAP>
1141.263

> <PUBCHEM_SHAPE_VOLUME>
290.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$