59242072
  -OEChem-05082418433D

 57 59  0     0  0  0  0  0  0999 V2000
    4.7179   -2.4574   -0.8829 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5473    2.9519   -0.1751 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7351    2.8764    0.6426 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3751   -1.4091    1.1143 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9595    0.7777    0.4708 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1199    1.2400   -0.4914 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7886    3.2741   -0.8386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2517    3.4217    0.2712 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2074    3.6943   -0.4426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8912    1.5874   -0.0577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3258   -0.5145    0.5626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5632   -1.0023    0.1515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4536   -0.0581   -0.3852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4891    3.8988   -0.7361 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9230   -1.6748    0.6055 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8839    3.5318    1.2706 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1135    1.5500    0.1519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9228   -2.3571    0.2577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7019   -0.5087   -0.8077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6904   -1.8983    2.4627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1768   -2.7797   -0.1722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0671   -1.8543   -0.7054 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1689   -1.5772   -0.7641 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9526   -2.0352    1.4750 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4441   -1.8400   -1.2643 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2278   -2.2980    0.9749 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4736   -2.2005   -0.3947 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8989   -2.3391   -2.2933 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4795    3.9024   -1.6854 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7864    2.2516   -1.2328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3154    4.4789    0.5596 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0632    2.9004    1.1832 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8640    3.6692   -1.3221 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1534    4.7450   -0.1277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7795    3.6059   -1.7511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3888    3.9655   -0.1148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0615    4.9052   -0.8030 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5925    4.4994    1.6942 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7036    3.6963    0.5618 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2630    2.9291    2.1035 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2466    1.0151   -0.2375 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5073    0.9409    0.9731 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8770    1.5970   -0.6331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2461   -3.1125    0.6457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4168    0.1955   -1.2290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1610   -1.3080    3.2201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4270   -2.9567    2.5743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7557   -1.8137    2.7082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4566   -3.8261   -0.0972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0475   -2.1761   -1.0446 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3819   -1.3056   -1.4628 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8171   -2.1119    2.5491 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5655   -1.7464   -2.3380 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0272   -2.5751    1.6568 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9461   -2.5780   -2.5059 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7294   -1.3126   -2.6357 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2880   -3.0655   -2.8398 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 27  1  0  0  0  0
  1 28  1  0  0  0  0
  2  8  1  0  0  0  0
  2 10  1  0  0  0  0
  2 14  1  0  0  0  0
  3  9  1  0  0  0  0
  3 16  1  0  0  0  0
  3 17  1  0  0  0  0
  4 11  1  0  0  0  0
  4 15  1  0  0  0  0
  4 20  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
  6 10  2  0  0  0  0
  6 13  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 18  2  0  0  0  0
 13 19  2  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 23  2  0  0  0  0
 15 24  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 18 21  1  0  0  0  0
 18 44  1  0  0  0  0
 19 22  1  0  0  0  0
 19 45  1  0  0  0  0
 20 46  1  0  0  0  0
 20 47  1  0  0  0  0
 20 48  1  0  0  0  0
 21 22  2  0  0  0  0
 21 49  1  0  0  0  0
 22 50  1  0  0  0  0
 23 25  1  0  0  0  0
 23 51  1  0  0  0  0
 24 26  2  0  0  0  0
 24 52  1  0  0  0  0
 25 27  2  0  0  0  0
 25 53  1  0  0  0  0
 26 27  1  0  0  0  0
 26 54  1  0  0  0  0
 28 55  1  0  0  0  0
 28 56  1  0  0  0  0
 28 57  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
59242072

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
34
1 -0.36
10 0.72
11 0.41
13 0.31
14 0.37
15 0.1
16 0.27
17 0.27
18 -0.15
19 -0.15
2 -0.84
20 0.37
21 -0.15
22 -0.15
23 -0.15
24 -0.15
25 -0.15
26 -0.15
27 0.08
28 0.28
3 -0.81
4 -0.57
44 0.15
45 0.15
49 0.15
5 -0.62
50 0.15
51 0.15
52 0.15
53 0.15
54 0.15
6 -0.62
8 0.37
9 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 3 cation
4 2 5 6 10 cation
6 12 13 18 19 21 22 rings
6 15 23 24 25 26 27 rings
6 5 6 10 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0387F65800000001

> <PUBCHEM_MMFF94_ENERGY>
120.1569

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.479

> <PUBCHEM_SHAPE_FINGERPRINT>
10906281 52 17972326371788167337
1100329 8 18194114110782518369
11578080 2 16953618815704656263
12156800 1 15215792240726136196
12553582 1 18336826390898915043
12788726 201 18189900816600378539
13140716 1 18408605838648925059
133893 2 18126029240943571570
13402501 40 18121213444423117200
1361 2 17836643393866320367
13761468 95 16887813903818167166
14790565 3 18123183512379997733
15403338 16 17027081658496006992
15876981 60 18192729851523300710
15961568 22 18409441519041680656
17818456 19 17325757085890373298
17909252 39 18343028800214956542
19591789 44 17182776009903947267
19930381 70 18193553599953244013
20028762 73 17260466393257994015
20101258 96 18265353749525385211
20642791 35 18335694993523363817
20775438 99 17834631051807687445
20905425 154 18411981373020555540
21033650 10 17903665998324195462
21344244 246 18052817236842814535
23557571 272 18127957633809353770
23559900 14 18341606001766375975
23566358 2 18263346118987404621
238918 7 18268698593263323256
3298306 158 18048313641589142613
4017518 198 17768537445647904644
4280585 95 18338789014474327882
5171179 24 18342459219006148736
532947 4 18265331896583927491
57527358 35 15837660778599359680
57527585 103 17678197072766237785
59755656 215 18263636436742764284
6138700 20 18119801658513088552
6700243 42 17772212837540351134
70251023 43 18340781385088614035

> <PUBCHEM_SHAPE_MULTIPOLES>
545.45
9.08
5.85
1.51
1.42
5.91
-0.2
-5.23
3.25
-3.86
0.4
-1.36
-1.08
2.04

> <PUBCHEM_SHAPE_SELFOVERLAP>
1155.11

> <PUBCHEM_SHAPE_VOLUME>
307.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$