51486339
  -OEChem-04192417383D

 49 50  0     1  0  0  0  0  0999 V2000
   -0.8734    2.8117   -1.4703 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.3535   -1.5795   -0.3945 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1122    1.9771    0.0206 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5057   -2.2536    1.2636 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7541   -1.4079   -0.1351 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0809    0.3964    1.3734 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6013   -1.9527   -0.8347 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1095    1.5893    0.6755 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0082   -0.6768    1.1289 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0960    2.5866    1.2160 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5398   -1.4300   -0.1091 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2120    1.6519    0.7905 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1054   -1.6079    2.3274 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8756    2.4969    0.3384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2840    0.8716   -0.1869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0798    1.6679   -0.2079 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4151   -2.7446   -2.0280 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6401    3.2496   -0.7929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3195   -0.3214    0.5351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4123    1.2958   -0.8888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4832   -1.0902    0.5552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6115   -0.6661   -0.1468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5760    0.5269   -0.8689 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1412   -1.8722   -3.2355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3107   -2.6154    1.9533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8618   -0.9034   -0.8787 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9940   -0.2376    0.9343 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2586    0.1976    1.9365 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4915    3.6096    1.2019 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8158    2.3809    2.2563 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4250   -1.0618    3.2212 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8238   -2.4132    2.1413 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1379   -2.0730    2.5490 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5530   -1.7866   -0.5210 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3271   -3.3301   -2.1799 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5822   -3.4372   -1.8670 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2621    4.0110   -1.2418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4161   -0.6126    1.0609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4593    2.2260   -1.4469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4155    0.9203   -1.4318 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2247   -1.2874   -3.1058 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9630   -1.1681   -3.4039 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0281   -2.4878   -4.1331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4822   -2.7953    1.2596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0556   -1.8864    2.7301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5084   -3.5644    2.4627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2140    0.0535   -0.4788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6389   -0.8514   -1.9499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6823   -1.6187   -0.7595 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 18  1  0  0  0  0
  2 11  2  0  0  0  0
  3 12  2  0  0  0  0
  4 21  1  0  0  0  0
  4 25  1  0  0  0  0
  5 22  1  0  0  0  0
  5 26  1  0  0  0  0
  6  9  1  0  0  0  0
  6 12  1  0  0  0  0
  6 28  1  0  0  0  0
  7 11  1  0  0  0  0
  7 17  1  0  0  0  0
  7 34  1  0  0  0  0
  8 14  1  0  0  0  0
  8 16  2  0  0  0  0
  9 11  1  0  0  0  0
  9 13  1  0  0  0  0
  9 27  1  0  0  0  0
 10 12  1  0  0  0  0
 10 14  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 18  2  0  0  0  0
 15 16  1  0  0  0  0
 15 19  2  0  0  0  0
 15 20  1  0  0  0  0
 17 24  1  0  0  0  0
 17 35  1  0  0  0  0
 17 36  1  0  0  0  0
 18 37  1  0  0  0  0
 19 21  1  0  0  0  0
 19 38  1  0  0  0  0
 20 23  2  0  0  0  0
 20 39  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 40  1  0  0  0  0
 24 41  1  0  0  0  0
 24 42  1  0  0  0  0
 24 43  1  0  0  0  0
 25 44  1  0  0  0  0
 25 45  1  0  0  0  0
 25 46  1  0  0  0  0
 26 47  1  0  0  0  0
 26 48  1  0  0  0  0
 26 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
51486339

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.08
10 0.24
11 0.57
12 0.57
14 0.05
15 0.05
16 0.33
17 0.3
18 -0.11
19 -0.15
2 -0.57
20 -0.15
21 0.08
22 0.08
23 -0.15
25 0.28
26 0.28
28 0.37
3 -0.57
34 0.37
37 0.15
38 0.15
39 0.15
4 -0.36
40 0.15
5 -0.36
6 -0.73
7 -0.73
8 -0.57
9 0.36

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 donor
1 7 donor
1 8 acceptor
5 1 8 14 16 18 rings
6 15 19 20 21 22 23 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
4

> <PUBCHEM_CONFORMER_ID>
03119E8300000004

> <PUBCHEM_MMFF94_ENERGY>
68.6992

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.678

> <PUBCHEM_SHAPE_FINGERPRINT>
10319926 262 11455884763623147028
10692045 39 18200328649829502659
10928967 22 18188219731508164939
13402501 40 18335693962029417706
13533116 47 18130785707145170233
13911882 115 18272649035541315328
14251740 57 18131353007320181342
14681488 357 18271535251225843326
14790565 3 17542491740195353181
14866123 147 18048583834130469753
15664445 248 18041570264189622404
1813 80 17168135754645176301
1979834 28 17917419960873439130
20403669 9 18335975415578758163
20645477 70 18411410743776404800
20693207 138 18336546019306611596
21279426 13 18335690617104774277
21781051 124 17023193769049757955
2215653 11 18335127744260005101
22440779 20 16518540999674484105
23559900 14 18188495782457482367
255183 313 17694755795850325984
3004659 81 17676755527160190160
404807 14 17556033389785100807
6823239 73 18410297999702244050
9709674 26 18189047767412241953

> <PUBCHEM_SHAPE_MULTIPOLES>
500.5
12.97
3.93
2.12
8.84
1.33
0.92
-10.13
3.07
-2.21
0.37
-3.25
-1.62
3.08

> <PUBCHEM_SHAPE_SELFOVERLAP>
1028.179

> <PUBCHEM_SHAPE_VOLUME>
292.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$