45381038
  -OEChem-05082421413D

 48 51  0     1  0  0  0  0  0999 V2000
    4.7796   -0.5147    2.4480 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2149    2.4983    0.6310 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6721   -1.0639   -1.4346 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8290   -1.8738    0.7885 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0953   -3.2612   -1.0264 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8270    0.7570   -0.1506 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2508   -1.1665   -0.2495 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9411   -0.8154   -0.4245 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0428    0.2759   -0.9422 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0956    0.0934    0.1605 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8308    1.1112   -0.4972 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6979    0.9922   -2.1398 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5413   -0.7666    1.2686 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5369   -2.0362   -0.5813 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5520    0.5550   -0.5259 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0104    2.4253   -0.0649 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4525    1.3127   -0.1223 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3973   -2.8804    1.7551 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9110    3.1831    0.3384 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6321    2.6268    0.3101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0331    1.3611    0.2135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1901    0.4568    0.0484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5152    0.0985    0.2229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3981    0.9513    0.3748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8724    0.2006    0.4330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4223   -1.8727   -0.3434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9667   -1.6010   -0.5649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4452   -1.0470    0.0747 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9911   -0.4110   -0.2255 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4147    1.0518    0.5849 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9759    1.1520   -2.9501 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1178    1.9668   -1.8684 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5160    0.3909   -2.5552 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3751   -0.4596   -0.8685 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9962    2.8798   -0.0288 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0521    4.2059    0.6759 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0180   -3.7726    1.6266 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4959   -2.5249    2.7839 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3520   -3.1437    1.5666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1690    3.2745    0.6376 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9958   -4.0635   -0.4158 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8749   -3.4042   -2.0062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8729   -0.2058   -0.4782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5596    1.9577    0.7443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3955    1.0720    0.8023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4341   -2.8952   -0.6961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8358   -2.6295   -0.9380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4914   -1.3159    0.1164 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2 21  2  0  0  0  0
  3  9  1  0  0  0  0
  3 14  2  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  4 18  1  0  0  0  0
  5 14  1  0  0  0  0
  5 41  1  0  0  0  0
  5 42  1  0  0  0  0
  6 17  1  0  0  0  0
  6 21  1  0  0  0  0
  6 43  1  0  0  0  0
  7 23  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 22  1  0  0  0  0
  8 27  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 15  2  0  0  0  0
 11 16  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 15 17  1  0  0  0  0
 15 34  1  0  0  0  0
 16 19  2  0  0  0  0
 16 35  1  0  0  0  0
 17 20  2  0  0  0  0
 18 37  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
 19 20  1  0  0  0  0
 19 36  1  0  0  0  0
 20 40  1  0  0  0  0
 21 22  1  0  0  0  0
 22 24  2  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 24 44  1  0  0  0  0
 25 28  1  0  0  0  0
 25 45  1  0  0  0  0
 26 28  2  0  0  0  0
 26 46  1  0  0  0  0
 27 47  1  0  0  0  0
 28 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
45381038

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
39
1 -0.57
10 0.06
11 -0.14
13 0.57
14 0.56
15 -0.15
16 -0.15
17 0.12
18 0.3
19 -0.15
2 -0.57
20 -0.15
21 0.62
22 0.19
23 -0.2
24 -0.11
25 -0.15
26 -0.3
27 0.4
28 -0.15
3 -0.7
34 0.15
35 0.15
36 0.15
4 -0.42
40 0.15
41 0.4
42 0.4
43 0.37
44 0.15
45 0.15
46 0.15
47 0.06
48 0.15
5 -0.85
6 -0.55
7 0.29
8 -0.62
9 0.39

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 2 acceptor
1 5 donor
1 6 donor
3 7 8 27 cation
5 7 23 25 26 28 rings
6 11 15 16 17 19 20 rings
6 3 4 9 10 13 14 rings
6 7 8 22 23 24 27 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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>
8

> <PUBCHEM_CONFORMER_ID>
02B475AE0000001F

> <PUBCHEM_MMFF94_ENERGY>
84.6846

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.778

> <PUBCHEM_SHAPE_FINGERPRINT>
11443803 9 18263091063098616388
12107183 9 18055930801118653161
12166972 35 17458621147820503274
13150687 139 18043555974316376260
13533116 47 18333732420579852883
1361 2 18412829066547906867
13782708 43 17967811657191220339
14251740 57 18200879457341256742
14347332 77 18408037395427570221
14400156 147 17411355217691939566
15001296 14 18338513170336866495
15003188 105 18188208702680949266
15119646 104 18260264131717314739
15183329 4 18413394237668443277
15250474 111 18129370678614441871
15324115 91 16225760800850103002
15348495 7 13398629472395647933
15352257 5 17531536477145350171
15419008 42 18051683348945167781
16992610 120 18123471838336337584
17134984 74 18041285468680367275
17492 89 18196093240196630062
17857418 61 18410011039925611297
1813 80 17967537856656702821
19427546 62 17906453586491534788
1979834 28 17703791392531593750
20028762 73 18202002148733625119
21033648 29 15841263731963489408
21344244 78 17917986204814375081
21421861 104 18340759438290514796
21703447 108 18272928370818263345
22061861 79 16370724820708787731
23522609 53 18119844411008599205
23559900 14 18268993253341323905
239999 70 18131079268228573188
25222932 49 18341892996013218670
2838139 119 8718549372660537971
3004659 81 18411425037364223477
3411729 13 17844238752121224760
3680242 22 18336829693322661883
394071 54 16128363913425458400
397830 11 12823006595629701263
4073 2 18118407482533047121
439807 62 18040150704335292683
46194498 28 17313387871734366452
463206 1 18338232790313091667
5104073 3 17702667640028842633
59682541 52 15213288708515433169
6823239 73 17773613645555337470
7970288 3 18051698746066131606
960060 61 17967259710279470780

> <PUBCHEM_SHAPE_MULTIPOLES>
534.6
17.26
3.23
1.35
28.11
0.25
0.19
8.09
0.3
-3.05
0.43
-2.66
0.54
-1.55

> <PUBCHEM_SHAPE_SELFOVERLAP>
1179.327

> <PUBCHEM_SHAPE_VOLUME>
283.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$