8227
  -OEChem-03252321583D

 45 47  0     1  0  0  0  0  0999 V2000
    0.1541   -2.1790   -0.1571 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9288    1.9152    1.7144 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0400   -0.0865    0.8799 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0142   -1.2547    0.3724 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3769    0.1184    1.0008 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6837   -1.1831   -1.0186 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2071    0.7966   -0.1122 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5154    0.2968   -1.3874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1792   -1.1770   -0.7884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4931    0.0102   -0.2448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5082   -1.2691    0.3226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0506    0.7852    1.2622 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3575    0.2070    1.0454 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0024    0.8665   -0.1863 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5293    1.0674   -0.0354 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3551    2.2220   -0.5544 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3366   -0.1617    0.3979 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9389    2.8661   -1.8040 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2960   -1.3065   -0.6144 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0275   -2.5339   -0.0926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3685   -2.0937    0.9812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9239    0.0092    1.9438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3274   -1.8832   -1.7752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3220    1.8795   -0.0526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4725    0.6115   -1.4831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0443    0.5785   -2.3078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8554   -1.9959   -0.9742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4691    0.3247    0.0885 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4805    0.8608    1.9170 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8531   -0.7429    1.2679 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8373    0.1978   -1.0420 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9572    1.4138   -0.9830 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7105    1.8624    0.6998 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4403    2.9217    0.2857 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2866    2.0766   -0.7409 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3816    0.1483    0.5289 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0060   -0.5076    1.3831 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9447    3.2582   -1.6284 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9748    2.1569   -2.6369 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3153    3.7129   -2.1103 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7483   -0.9839   -1.5591 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2610   -1.5915   -0.8302 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5682   -2.9015    0.8306 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9925   -3.3391   -0.8331 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0784   -2.3062    0.1124 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2 12  2  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 11  1  0  0  0  0
  4 21  1  0  0  0  0
  5  7  1  0  0  0  0
  5 12  1  0  0  0  0
  5 22  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 23  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 24  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 10  2  0  0  0  0
  9 27  1  0  0  0  0
 10 28  1  0  0  0  0
 13 14  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 31  1  0  0  0  0
 15 17  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 16 18  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
 17 19  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
 18 40  1  0  0  0  0
 19 20  1  0  0  0  0
 19 41  1  0  0  0  0
 19 42  1  0  0  0  0
 20 43  1  0  0  0  0
 20 44  1  0  0  0  0
 20 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
8227

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.57
10 -0.29
11 0.57
12 0.57
13 0.3
2 -0.57
27 0.15
28 0.15
3 -0.42
4 0.06
5 0.06
6 0.14
7 0.14
9 -0.29

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 18 hydrophobe
1 2 acceptor
1 20 hydrophobe
5 14 15 16 17 19 hydrophobe
5 3 4 5 11 12 rings
7 4 5 6 7 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
5

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0000202300000001

> <PUBCHEM_MMFF94_ENERGY>
47.9812

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.618

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18060416902384439063
10366900 7 16298102090652937905
12592029 89 18040147405457784779
13134695 92 18271802458448102060
13533116 47 18202843262512431658
14115302 16 18270679882576362585
14341114 328 9079110055887882790
15375358 24 13614246979330290797
15420108 30 17190390698877755496
15848702 151 18408038520012241102
16945 1 17604409891187768585
17349148 13 18272373057585017462
17492 89 18266178512159169502
1813 80 18334573508710649518
18186145 218 17968368039480152713
18335252 114 18262506023669644269
192875 21 18413112766364538972
19862831 5 18408882953563891122
200 152 18202842158173053962
20645476 183 18189043351911990219
20645477 70 18335420175714242066
21069387 34 18412269441067107206
23402539 116 18131628976264882168
23557571 272 15482409572386818720
23559900 14 18059565949699999792
57100710 210 17203040799219514772
633830 44 17531240707921112301
9971528 1 18408318900379160316
9981440 41 17472695209993769032

> <PUBCHEM_SHAPE_MULTIPOLES>
394.87
8.92
2.51
1.35
4.68
0.53
0.03
-4.16
-2.01
2.67
-0.83
-0.38
0.62
-0.65

> <PUBCHEM_SHAPE_SELFOVERLAP>
834.105

> <PUBCHEM_SHAPE_VOLUME>
228.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$