4909736
  -OEChem-05122402483D

 38 40  0     0  0  0  0  0  0999 V2000
    0.1678   -0.2526    0.7007 S   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2515   -0.9653    1.2928 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2822    1.2263    0.0237 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7038   -2.0216    0.6969 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8659    0.1503    0.6203 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0413    1.0169    0.8650 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7141    0.9152    1.0500 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4679   -0.9390   -1.1793 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9599   -0.0985   -0.6362 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1019   -1.0694   -1.0278 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9380    0.9391    1.7936 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9074   -0.2047   -0.1823 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3210    0.1666    0.0165 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4952    0.3626   -0.2424 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3879   -0.2071   -0.8218 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8208   -0.4160    0.0316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8041   -1.2054   -0.4914 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9178    0.3531   -0.6198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3040    0.2363   -0.4694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2582   -1.1736   -0.0722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1218   -0.5470    0.3451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8300    1.3538   -1.1174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4657   -0.2127    0.5115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1741    1.6879   -0.9510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9919    0.9048   -0.1366 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3647   -0.8056   -1.7217 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5785    1.5510    1.5369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4692   -2.2476   -0.5108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6878   -0.7902   -1.4976 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2791    1.3714   -0.7962 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5262   -0.0958    0.1720 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0792   -0.2242   -1.5359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4319    0.5244   -1.2437 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5978    0.4375    2.6131 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3710    1.7830    1.7224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7896   -1.4266    0.8780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2044    1.9732   -1.7551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5841    2.5580   -1.4553 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 17  1  0  0  0  0
  2 23  1  0  0  0  0
  3 25  1  0  0  0  0
  4 20  2  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 16  1  0  0  0  0
  6  7  1  0  0  0  0
  6 14  1  0  0  0  0
  6 27  1  0  0  0  0
  7 13  2  0  0  0  0
  8 10  1  0  0  0  0
  8 12  2  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 33  1  0  0  0  0
 10 16  2  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 13  1  0  0  0  0
 13 15  1  0  0  0  0
 14 15  2  0  0  0  0
 14 18  1  0  0  0  0
 15 26  1  0  0  0  0
 17 20  1  0  0  0  0
 17 28  1  0  0  0  0
 17 29  1  0  0  0  0
 18 30  1  0  0  0  0
 18 31  1  0  0  0  0
 18 32  1  0  0  0  0
 19 21  2  0  0  0  0
 19 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 36  1  0  0  0  0
 22 24  2  0  0  0  0
 22 37  1  0  0  0  0
 23 25  2  0  0  0  0
 24 25  1  0  0  0  0
 24 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4909736

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
33
1 -0.29
10 -0.34
11 -0.87
12 0.19
13 0.29
14 -0.33
15 -0.15
16 0.24
17 0.29
18 0.18
19 0.12
2 -0.19
20 0.57
21 -0.15
22 -0.15
23 0.19
24 -0.15
25 0.19
26 0.15
27 0.27
3 -0.19
33 0.37
34 0.36
35 0.36
36 0.15
37 0.15
38 0.15
4 -0.57
5 0.45
6 0.3
7 -0.71
8 -0.34
9 -0.55

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 11 donor
1 4 acceptor
1 6 donor
1 7 acceptor
1 9 donor
3 5 10 16 cation
3 5 8 12 cation
5 5 8 10 12 16 rings
5 6 7 13 14 15 rings
6 19 21 22 23 24 25 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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>
8

> <PUBCHEM_CONFORMER_ID>
004AEAA800000001

> <PUBCHEM_MMFF94_ENERGY>
42.2241

> <PUBCHEM_FEATURE_SELFOVERLAP>
53.371

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18187364324720774003
10299344 5 16370444462302150736
106641 1 15285361725501501493
10670039 82 17775004549171193561
12236239 1 16732979812631134202
12643181 29 10663815283066072261
12838862 33 17274811451298904866
13668630 136 10447928377742618613
14123256 10 17632859720138718160
14251764 18 15791733009691453390
14251764 46 18409168813654751063
14428016 248 16877952655128145428
14849402 71 16081663278396755180
14933364 13 18333168362287518237
15183329 4 16559028277451242687
15419008 47 18342171163581138497
155225 1 18409729522769958725
15690457 1 11891338660122870785
15716309 27 13190341270604935363
18335252 114 17203605991362090712
20281389 69 18260544515719564916
21033648 29 18270104842864866960
21095123 145 18335990860619121671
21150785 3 15123508108029488124
21315759 40 15285361734202329371
21756936 100 18187079564595573007
21792934 111 17489298691252002952
21792961 116 18202287970744168306
22224240 67 14418134032828012584
23035841 295 11671780477190332983
23559900 14 17060045008158649818
29717793 49 14549023195427777736
3004659 81 13254789136251424171
3663271 9 16588299458668128249
4073 2 17749114404543321306
4325135 7 16056883529233799316
5385378 56 17313096415913185650
5758199 1 16370724833699139480
58902169 19 15626215844977196400
59682541 35 12396302578140211772
636775 72 18335983057323545325
9953998 17 18040439889474540961

> <PUBCHEM_SHAPE_MULTIPOLES>
463.05
27.42
1.36
1.13
7.03
0.03
-0.18
-9.67
-0.31
-2.17
0.08
0.66
-0.08
1.65

> <PUBCHEM_SHAPE_SELFOVERLAP>
987.575

> <PUBCHEM_SHAPE_VOLUME>
261.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$