90918
  -OEChem-10101916253D

 50 51  0     1  0  0  0  0  0999 V2000
   -3.3704   -2.3064    0.0969 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7266    1.1377    0.2412 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5673   -1.3281   -0.5064 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8650    0.1886   -1.5246 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5982   -0.6955    1.4886 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5458   -1.2307    0.4406 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3099   -3.2925    1.1564 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4731   -2.6851   -1.2977 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8937    2.4273   -0.3445 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8068   -0.7713   -0.0821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9738    3.4885    0.7542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7260    2.6886   -1.2957 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6089   -1.8259    0.6795 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5752   -0.2467   -1.2940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6469    3.6497    1.4965 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5993    2.8537   -0.5510 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5055    3.9227    0.5340 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9884   -1.3069    1.0716 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9548    0.2725   -0.9022 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7555   -0.7804   -0.1392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9968   -1.1978    0.2776 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7031   -1.8389   -0.2240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2664    0.0967   -0.4612 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5373   -1.2198    0.3852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8371    2.4707   -0.9036 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6316    0.0892    0.5784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7497    3.2153    1.4790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2580    4.4514    0.3124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9267    3.6003   -1.8717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6224    1.8672   -2.0140 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0632   -2.1419    1.5765 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7111   -2.7276    0.0617 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6743   -1.0445   -2.0414 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9984    0.5478   -1.7827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7269    4.4710    2.2176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4338    2.7408    2.0724 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8888    1.8989   -0.0975 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3899    3.1190   -1.2621 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3648    4.9050    0.0664 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4484    3.9661    1.0907 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5617   -2.1081    1.5512 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8796   -0.5044    1.8116 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8440    1.1686   -0.2792 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5045    0.5741   -1.8007 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7102   -0.3525    0.1869 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9920   -1.6149   -0.8109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9510   -0.9866    1.3534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6700   -2.9058    0.0262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6459   -1.7517   -1.3163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6008   -0.9490    1.3841 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  7  2  0  0  0  0
  1  8  2  0  0  0  0
  1 21  1  0  0  0  0
  2  9  1  0  0  0  0
  2 23  1  0  0  0  0
  3 10  1  0  0  0  0
  3 24  1  0  0  0  0
  4 23  2  0  0  0  0
  5 24  2  0  0  0  0
  6 50  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 25  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 26  1  0  0  0  0
 11 15  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 16  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 18  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 19  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 17  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 17  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 17 39  1  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
 18 42  1  0  0  0  0
 19 20  1  0  0  0  0
 19 43  1  0  0  0  0
 19 44  1  0  0  0  0
 20 45  1  0  0  0  0
 20 46  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 47  1  0  0  0  0
 22 24  1  0  0  0  0
 22 48  1  0  0  0  0
 22 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
90918

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 1.38
10 0.28
2 -0.43
21 0.17
22 0.06
23 0.66
24 0.66
3 -0.43
4 -0.57
5 -0.57
50 0.5
6 -0.68
7 -0.65
8 -0.65
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 8 acceptor
4 1 6 7 8 anion
6 10 13 14 18 19 20 rings
6 9 11 12 15 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0001632600000002

> <PUBCHEM_MMFF94_ENERGY>
21.0592

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.654

> <PUBCHEM_SHAPE_FINGERPRINT>
10006869 2 18049722915618432699
10670039 82 18336559222842902542
10937287 8 17619912751409896128
1100329 8 18410860936797637449
11045515 52 18187926217864158471
11582403 64 15290124582308833333
12107183 9 17613710424125202954
12156800 1 16196542396007520880
12166972 35 17603589668551382790
12173636 292 17694218868159277260
12788726 201 18336275595428504834
13140716 1 18410578422264157289
138480 1 15528272027589618024
14081887 123 18269262475082066856
14713325 29 18268717117008851770
14790565 3 17978794506631822645
17818456 19 18048868599252335802
1813 80 18129111176257802967
20101258 96 18338244854828558867
20775438 99 17045096215930757479
21041028 32 18340494460156548569
21304253 13 18343026605860896617
23352939 185 18270691981367289049
23402539 116 18410006654411204558
23557571 272 18342462495807596622
469060 322 18338815423916722689
532947 4 17836081552061985985
57527585 103 17169866351529236370
7164475 11 18337955593661942866
7471813 234 18337106882264402478

> <PUBCHEM_SHAPE_MULTIPOLES>
456.67
9.14
4.98
1.29
12.36
4.26
-0.03
-6.72
-0.37
-5.35
1.2
0
0.25
-0.62

> <PUBCHEM_SHAPE_SELFOVERLAP>
912.957

> <PUBCHEM_SHAPE_VOLUME>
268

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$