36811
  -OEChem-04242409043D

 45 46  0     1  0  0  0  0  0999 V2000
    3.4014   -2.9595    0.7177 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1597   -3.5155   -0.3702 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5923   -2.3168   -0.8679 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0725    3.0340    0.3742 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0186    3.2482   -0.5768 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8221    1.9521   -0.7921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4482    1.3587    0.4791 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9519    1.9697   -0.0828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9314    4.3633   -0.0654 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0939    1.7395    0.9076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1728    0.0560    0.2517 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0263    0.6530    0.4345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5214    0.0741   -0.0700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4783   -1.1384    0.3691 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7801   -0.6620    0.7986 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1153    0.9873   -0.3564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1915   -1.1312   -0.2794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1485   -2.3436    0.1595 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6431   -1.6668    0.3615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5051   -2.3401   -0.1647 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9784   -0.0174   -0.7934 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7423   -1.3446   -0.4344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6084    3.5683   -1.5433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6386    2.1781   -1.4936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2310    1.1955   -1.3213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1537    2.0724    0.9217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6815    1.1976    1.2472 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6025    3.8972    0.4906 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4287    1.0128   -0.1686 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3635    2.2143   -1.0704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3026    4.1683    0.9462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3901    5.3160   -0.0338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7945    4.4975   -0.7261 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6938    1.4757    1.8959 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6629    2.6671    1.0559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0641    1.0105   -0.1639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4210   -1.1512    0.6187 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9210   -0.9093    1.4170 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3064    2.0176   -0.6426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2483   -1.1147   -0.5322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6081   -3.2820    0.2495 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8307    0.2475   -1.4135 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5995   -2.9922    1.2672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0892   -3.3254   -0.5847 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2926   -1.9087   -1.4054 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  1 43  1  0  0  0  0
  2 20  1  0  0  0  0
  2 44  1  0  0  0  0
  3 22  1  0  0  0  0
  3 45  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4 28  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 23  1  0  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 11  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 10  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 12  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 12 15  2  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 36  1  0  0  0  0
 14 18  2  0  0  0  0
 14 37  1  0  0  0  0
 15 19  1  0  0  0  0
 15 38  1  0  0  0  0
 16 21  2  0  0  0  0
 16 39  1  0  0  0  0
 17 20  2  0  0  0  0
 17 40  1  0  0  0  0
 18 20  1  0  0  0  0
 18 41  1  0  0  0  0
 19 22  2  0  0  0  0
 21 22  1  0  0  0  0
 21 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
36811

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.53
10 0.14
11 -0.14
12 -0.14
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 0.08
2 -0.53
20 0.08
21 -0.15
22 0.08
28 0.36
3 -0.53
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.9
40 0.15
41 0.15
42 0.15
43 0.45
44 0.45
45 0.45
5 0.27
7 0.14
8 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 donor
1 2 donor
1 3 donor
1 4 cation
1 4 donor
6 11 13 14 17 18 20 rings
6 12 15 16 19 21 22 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
36

> <PUBCHEM_CONFORMER_ID>
00008FCB00000001

> <PUBCHEM_MMFF94_ENERGY>
43.3574

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.527

> <PUBCHEM_SHAPE_FINGERPRINT>
10616163 171 18338518508922783820
10968037 57 18341898493629203817
11186622 123 18262233327131072706
114674 6 18121210145755813392
11552529 35 18337390414219640012
12633257 1 18058743411517032641
12788726 201 18260824848213954417
13103583 49 17916884460014198601
13402501 40 18412546513380956446
13533116 47 17981606284786936307
1361 2 18050562138805657459
13631057 29 18411140238700075364
138480 1 15312093735286182993
13989917 61 17689156034168821579
14251731 5 18412263956003467105
14251757 5 18335987462940846299
14790565 3 17834113040266589793
14863182 85 17831860522639445660
14866123 147 18269277868471852241
15052358 14 18261938688612324109
15250474 111 18117272567389941762
15352361 1 18410855494656750721
15537594 2 18336844055518570163
17492 89 18051131694829989591
17909252 39 18343023268624244098
20403669 9 18342461425954434623
20775530 9 18412259571111091459
21054139 6 18187651263586923070
221357 26 18410856542787377362
22849339 104 18123482569965933580
22950370 63 18411142458575538789
23379529 103 18053953853368157342
23559900 14 18268140041292875521
2838139 119 8286210426402911649
3004659 81 18113896065738156520
3246872 21 18339918345823163606
325973 47 17761493994638642983
3421961 26 18196650915782752617
46194498 28 17315066903726516501
463206 1 18262803007076798131
508706 21 18127414449300580319
5309563 4 18339922726915963743
56633871 153 18341060679075876731
613672 6 18194096707500610297
7970288 3 18339923826385679375

> <PUBCHEM_SHAPE_MULTIPOLES>
430.16
12.9
4.8
0.86
3.08
2.37
0
-12.6
-2.21
-3.3
-0.28
0.46
0.03
0.11

> <PUBCHEM_SHAPE_SELFOVERLAP>
897.828

> <PUBCHEM_SHAPE_VOLUME>
244.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
