25163156
  -OEChem-04262406473D

 58 61  0     1  0  0  0  0  0999 V2000
    0.1612    0.8166    0.9446 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.9847   -0.4128    1.3055 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0234   -1.3476    1.7475 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6318   -4.3824   -0.1043 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3736    1.9313   -0.2153 O   0  5  0  0  0  0  0  0  0  0  0  0
   -8.5537   -0.2563   -0.1857 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6168   -0.3124   -0.6032 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7901   -1.5055   -0.2508 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5727   -0.7556   -0.1525 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8599    0.7885   -0.1460 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.1875   -2.1001   -0.1447 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6196   -1.1414   -1.2396 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3632   -2.1473    0.8281 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1021   -0.8519    0.5826 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9503   -1.6030    0.5428 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1197    0.8847   -1.2424 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4382    2.1220   -0.7334 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5708   -2.3746   -1.4171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2915   -0.6075    0.1011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1569   -3.6501   -1.0332 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2826    2.5893   -1.3592 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9610    2.8044    0.3650 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6496    3.7391   -0.8867 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3281    3.9541    0.8377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2567    0.3323    0.3539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4872    1.2880    0.9838 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1725    4.4213    0.2117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6809    0.4486    0.2284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0068   -5.5915    0.2826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2739    1.7088    0.1503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4729   -0.6988    0.1825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6585    1.8216    0.0265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8575   -0.5860    0.0588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4504    0.6742   -0.0193 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9986   -3.1102   -0.5198 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8216   -0.5107   -1.6405 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1079   -1.6747   -2.0625 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1135   -2.2572    1.8857 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0451   -2.9605    0.5519 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0092    0.7890   -2.3290 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1960    0.9553   -1.0417 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5151   -2.6318   -1.8990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0130   -1.8174   -2.1599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3219   -4.2575   -1.9305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1307   -3.4236   -0.5843 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8647    2.0664   -2.2153 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8614    2.4532    0.8615 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7490    4.1021   -1.3731 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7351    4.4856    1.6929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7787    2.2103    1.4669 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6793    5.3161    0.5801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1636   -6.2379   -0.5862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9616   -5.3807    0.7739 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6427   -6.1116    0.9917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6891    2.6249    0.1642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0340   -1.6917    0.2459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0859    2.8193   -0.0357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4430   -1.5013    0.0273 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  1 26  1  0  0  0  0
  2 14  2  0  0  0  0
  3 15  2  0  0  0  0
  4 20  1  0  0  0  0
  4 29  1  0  0  0  0
  5 10  1  0  0  0  0
  6 10  2  0  0  0  0
  7 12  1  0  0  0  0
  7 14  1  0  0  0  0
  7 16  1  0  0  0  0
  8 15  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 19  2  0  0  0  0
  9 25  1  0  0  0  0
 10 34  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 15  1  0  0  0  0
 11 35  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 14  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 16 17  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 17 21  2  0  0  0  0
 17 22  1  0  0  0  0
 18 20  1  0  0  0  0
 18 42  1  0  0  0  0
 18 43  1  0  0  0  0
 20 44  1  0  0  0  0
 20 45  1  0  0  0  0
 21 23  1  0  0  0  0
 21 46  1  0  0  0  0
 22 24  2  0  0  0  0
 22 47  1  0  0  0  0
 23 27  2  0  0  0  0
 23 48  1  0  0  0  0
 24 27  1  0  0  0  0
 24 49  1  0  0  0  0
 25 26  2  0  0  0  0
 25 28  1  0  0  0  0
 26 50  1  0  0  0  0
 27 51  1  0  0  0  0
 28 30  2  0  0  0  0
 28 31  1  0  0  0  0
 29 52  1  0  0  0  0
 29 53  1  0  0  0  0
 29 54  1  0  0  0  0
 30 32  1  0  0  0  0
 30 55  1  0  0  0  0
 31 33  2  0  0  0  0
 31 56  1  0  0  0  0
 32 34  2  0  0  0  0
 32 57  1  0  0  0  0
 33 34  1  0  0  0  0
 33 58  1  0  0  0  0
M  CHG  2   5  -1  10   1
M  END
> <PUBCHEM_COMPOUND_CID>
25163156

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
44
1 -0.08
10 0.91
11 0.06
12 0.3
13 0.06
14 0.57
15 0.57
16 0.44
17 -0.14
18 0.3
19 0.44
2 -0.57
20 0.28
21 -0.15
22 -0.15
23 -0.15
24 -0.15
25 0.17
26 -0.11
27 -0.15
28 0.05
29 0.28
3 -0.57
30 -0.15
31 -0.15
32 -0.15
33 -0.15
34 0.13
4 -0.56
46 0.15
47 0.15
48 0.15
49 0.15
5 -0.52
50 0.15
51 0.15
55 0.15
56 0.15
57 0.15
58 0.15
6 -0.52
7 -0.66
8 -0.42
9 -0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 5 anion
1 6 acceptor
5 1 9 19 25 26 rings
5 7 11 12 13 14 rings
6 17 21 22 23 24 27 rings
6 28 30 31 32 33 34 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <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>
017FF59400000001

> <PUBCHEM_MMFF94_ENERGY>
100.9488

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.831

> <PUBCHEM_SHAPE_FINGERPRINT>
10673678 19 18341335565113929393
11135609 127 18412819184387061741
11456790 92 17822572698964032504
11719270 70 18411698751598981947
12925494 130 18265331883656899240
1361 2 18410296908247677356
14117953 113 18340772555400082238
14725015 67 18261385612461967072
14790565 3 18412546547946397087
14931854 50 18198927927666616372
15082195 135 18342742883946467899
15183329 4 18342747312332758001
15484559 13 18341059532008840302
16120349 18 18409163304172137525
16728300 4 17317299750356297074
18681886 176 18340765936803166642
19319366 153 18343015563057691951
19427546 62 18410576197197473231
20715895 44 18342176708894697584
21049683 118 17822845498159169826
21344244 78 18044357346098479666
22149856 69 17632028455468760971
23522609 53 17702687500876089185
23559900 14 18339359643781678611
249057 3 18412266138707144926
255183 451 17912654501470382758
34797466 226 18131641062650818213
38695281 34 18339083799570344201
44880168 125 13912313595225754824
5109719 28 18339654369117281403
99344 41 18339358681630350373

> <PUBCHEM_SHAPE_MULTIPOLES>
654.28
17.99
5.75
1.15
38.43
3.09
-0.04
-12.35
-0.52
-6.62
-0.26
-1.38
0.08
-0.57

> <PUBCHEM_SHAPE_SELFOVERLAP>
1397.75

> <PUBCHEM_SHAPE_VOLUME>
365.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$