3790826
  -OEChem-04242400313D

 50 53  0     1  0  0  0  0  0999 V2000
   -0.7016    4.3162    0.9834 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8431    1.3571   -1.8014 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3430   -2.5981   -1.0366 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7972   -3.3202    1.6118 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7711   -0.3722   -2.8967 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8142   -2.0134    0.0585 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2833   -0.8496   -0.4644 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6883    2.7862    0.0961 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4851    1.9326    0.0068 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3449    1.6376   -0.4685 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0110    0.3971    0.2640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3835   -0.4912   -0.5870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9592   -1.7434   -0.1817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2491    0.0502    1.5827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2703    0.1167   -1.9030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1902   -2.1001    1.1471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8318   -1.2093    2.0241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3396    2.8812    0.3013 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7834    2.3631    0.3434 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9368    1.5355    0.1365 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8664    3.6282    0.8861 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8197    0.1462    0.1967 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1773    2.1186   -0.1254 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9413   -0.6585   -0.0047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9714   -3.8608   -1.2644 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1807   -0.0745   -0.2666 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2987    1.3141   -0.3268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4838   -3.4116    2.1590 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5070   -2.6930   -1.1574 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0552   -1.1846    0.6873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4273    1.7880   -0.5371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7464    0.7340    2.2623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2848    3.5700    0.3471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0098   -1.4974    3.0573 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7268    4.1808    1.2377 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8629   -0.3257    0.4080 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3062    3.1954   -0.1981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5429   -4.6171   -0.6010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0580   -3.8091   -1.1342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7638   -4.1578   -2.2966 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2605    1.7753   -0.5347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3830   -2.7530    3.0274 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2666   -3.1552    1.4045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3173   -4.4433    2.4805 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3884   -3.7568   -0.9345 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3214   -2.5741   -1.8788 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5707   -2.3183   -1.5828 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4529   -0.2802    1.1585 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8931   -1.8103    0.3679 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4514   -1.7483    1.4054 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 21  1  0  0  0  0
  2 10  1  0  0  0  0
  2 15  1  0  0  0  0
  3 13  1  0  0  0  0
  3 25  1  0  0  0  0
  4 16  1  0  0  0  0
  4 28  1  0  0  0  0
  5 15  2  0  0  0  0
  6 24  1  0  0  0  0
  6 29  1  0  0  0  0
  7 26  1  0  0  0  0
  7 30  1  0  0  0  0
  8 10  1  0  0  0  0
  8 18  1  0  0  0  0
  8 33  1  0  0  0  0
  9 18  2  0  0  0  0
  9 19  1  0  0  0  0
 10 11  1  0  0  0  0
 10 31  1  0  0  0  0
 11 12  2  0  0  0  0
 11 14  1  0  0  0  0
 12 13  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  2  0  0  0  0
 14 17  2  0  0  0  0
 14 32  1  0  0  0  0
 16 17  1  0  0  0  0
 17 34  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  2  0  0  0  0
 20 23  1  0  0  0  0
 21 35  1  0  0  0  0
 22 24  1  0  0  0  0
 22 36  1  0  0  0  0
 23 27  2  0  0  0  0
 23 37  1  0  0  0  0
 24 26  2  0  0  0  0
 25 38  1  0  0  0  0
 25 39  1  0  0  0  0
 25 40  1  0  0  0  0
 26 27  1  0  0  0  0
 27 41  1  0  0  0  0
 28 42  1  0  0  0  0
 28 43  1  0  0  0  0
 28 44  1  0  0  0  0
 29 45  1  0  0  0  0
 29 46  1  0  0  0  0
 29 47  1  0  0  0  0
 30 48  1  0  0  0  0
 30 49  1  0  0  0  0
 30 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3790826

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
37
1 -0.08
10 0.79
11 -0.14
12 0.09
13 0.08
14 -0.15
15 0.63
16 0.08
17 -0.15
18 0.46
19 0.17
2 -0.43
20 0.05
21 -0.11
22 -0.15
23 -0.15
24 0.08
25 0.28
26 0.08
27 -0.15
28 0.28
29 0.28
3 -0.36
30 0.28
32 0.15
33 0.4
34 0.15
35 0.15
36 0.15
37 0.15
4 -0.36
41 0.15
5 -0.57
6 -0.36
7 -0.36
8 -0.85
9 -0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 8 donor
3 8 9 18 cation
5 1 9 18 19 21 rings
5 2 10 11 12 15 rings
6 11 12 13 14 16 17 rings
6 20 22 23 24 26 27 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0039D7EA00000008

> <PUBCHEM_MMFF94_ENERGY>
118.8933

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.923

> <PUBCHEM_SHAPE_FINGERPRINT>
10675989 125 17256796799028611420
10764073 3 18263104201007474587
107951 10 17750234704044489209
11513181 2 17771058289995720830
12156800 1 16385158019420156123
12553582 1 18342175574749271784
12633257 1 18266198251664760419
12712778 12 18189594117506858432
12788726 201 18125992768118671856
13122387 1 18266464213177243642
13140716 1 18339364175256713656
13402501 40 18335147539110274939
1361 2 16899884891923388519
14279260 333 18265057938871539334
14659021 117 18269533036283011032
14725015 67 18335978701481824019
14863182 85 15955009730639134795
17974551 9 17910704242762098969
19930381 70 18269554945085469183
20764821 26 18338796818514008550
20775438 99 17120805228101861903
20775530 9 17756431817302143938
238 59 17620437609197512876
3298306 158 17255686296109734157
3383291 50 18342168943404091335
3411729 13 17335916590896410921
3493558 16 15187440049329861059
445580 42 18334292037781006138
469060 322 17478598470394677898
6287921 2 17111870703492642659
70251023 43 17908131428033867615
9709674 26 18198065777131406228

> <PUBCHEM_SHAPE_MULTIPOLES>
576.06
8.23
5.29
1.8
12.48
0.94
-0.28
-2.52
0
-1.8
1.35
-1.92
-1.19
0.58

> <PUBCHEM_SHAPE_SELFOVERLAP>
1254.519

> <PUBCHEM_SHAPE_VOLUME>
319.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$