52856310
  -OEChem-04172421543D

 66 68  0     1  0  0  0  0  0999 V2000
    1.2267   -0.2657    2.5302 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8452   -2.2890   -1.9144 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3034    0.6147    1.9658 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8150    2.7631    1.0573 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5227   -4.0538   -0.2958 N   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1336   -1.1462   -2.3155 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7195    0.8808    1.9188 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2586   -3.3555   -1.3467 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1412   -3.1243    0.7677 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0739   -3.6559    1.5262 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5019   -2.6861    2.6305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3820   -2.2278   -1.8764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6150   -4.3201   -2.4709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3233   -5.1506    0.2489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5386    0.0455   -2.8748 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9073   -1.3467    2.0704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2290    1.0990   -1.8140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4519    1.5391   -1.0474 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8491   -0.9455    1.1602 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6874    0.4497    1.1051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8229    0.8687    0.1182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2104    2.6174   -1.5031 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4338    1.3756    0.2961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9521    1.2764    0.8280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3398    3.0253   -0.7932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7105    2.3547    0.3724 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9515    0.9666   -0.9329 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6402    2.6816    0.7399 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6759    1.8637   -1.7180 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3645    3.5787   -0.0451 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8823    3.1698   -1.2741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4749   -0.4764    2.3627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5345    3.8732    0.5239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1840   -2.9228   -0.9414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9750   -2.9816    1.4668 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0971   -2.1234    0.4037 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9062   -3.8175    0.8288 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8587   -4.6225    1.9943 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6875   -2.5575    3.3534 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3543   -3.1078    3.1758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7472   -4.9083   -2.7920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9632   -3.7694   -3.3529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4208   -5.0065   -2.1920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4477   -5.9590   -0.4788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3149   -4.8191    0.5795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8328   -5.6252    1.1050 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3818   -0.2273   -3.4026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2465    0.4380   -3.6131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1469   -1.1830   -2.2541 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2392    1.9701   -2.2890 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5151    0.7082   -1.1096 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5444   -1.5789    0.6286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1940    0.0414    0.4275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9311    3.1458   -2.4108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8805    3.8698   -1.2063 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7974   -0.0409   -1.3112 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2562    3.0275    1.6966 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0767    1.5464   -2.6762 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5269    4.5954    0.3009 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4460    3.8684   -1.8854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5018   -1.2803    1.6214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4582   -0.1480    2.5970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8977   -0.8831    3.2872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9258    4.7838    0.5186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9540    3.6461   -0.4621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3805    4.0606    1.1934 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 16  1  0  0  0  0
  2 12  2  0  0  0  0
  3 24  1  0  0  0  0
  3 32  1  0  0  0  0
  4 26  1  0  0  0  0
  4 33  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 14  1  0  0  0  0
  6 12  1  0  0  0  0
  6 15  1  0  0  0  0
  6 49  1  0  0  0  0
  7 20  2  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 34  1  0  0  0  0
  9 10  1  0  0  0  0
  9 35  1  0  0  0  0
  9 36  1  0  0  0  0
 10 11  1  0  0  0  0
 10 37  1  0  0  0  0
 10 38  1  0  0  0  0
 11 16  1  0  0  0  0
 11 39  1  0  0  0  0
 11 40  1  0  0  0  0
 13 41  1  0  0  0  0
 13 42  1  0  0  0  0
 13 43  1  0  0  0  0
 14 44  1  0  0  0  0
 14 45  1  0  0  0  0
 14 46  1  0  0  0  0
 15 17  1  0  0  0  0
 15 47  1  0  0  0  0
 15 48  1  0  0  0  0
 16 19  2  0  0  0  0
 17 18  1  0  0  0  0
 17 50  1  0  0  0  0
 17 51  1  0  0  0  0
 18 21  2  0  0  0  0
 18 22  1  0  0  0  0
 19 20  1  0  0  0  0
 19 52  1  0  0  0  0
 20 23  1  0  0  0  0
 21 24  1  0  0  0  0
 21 53  1  0  0  0  0
 22 25  2  0  0  0  0
 22 54  1  0  0  0  0
 23 27  2  0  0  0  0
 23 28  1  0  0  0  0
 24 26  2  0  0  0  0
 25 26  1  0  0  0  0
 25 55  1  0  0  0  0
 27 29  1  0  0  0  0
 27 56  1  0  0  0  0
 28 30  2  0  0  0  0
 28 57  1  0  0  0  0
 29 31  2  0  0  0  0
 29 58  1  0  0  0  0
 30 31  1  0  0  0  0
 30 59  1  0  0  0  0
 31 60  1  0  0  0  0
 32 61  1  0  0  0  0
 32 62  1  0  0  0  0
 32 63  1  0  0  0  0
 33 64  1  0  0  0  0
 33 65  1  0  0  0  0
 33 66  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
52856310

> <PUBCHEM_CONFORMER_RMSD>
1.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
41
1 -0.02
11 0.18
12 0.57
14 0.27
15 0.3
16 -0.04
17 0.14
18 -0.14
19 -0.15
2 -0.57
20 0.23
21 -0.15
22 -0.15
23 0.05
24 0.08
25 -0.15
26 0.08
27 -0.15
28 -0.15
29 -0.15
3 -0.36
30 -0.15
31 -0.15
32 0.28
33 0.28
4 -0.36
49 0.37
5 -0.81
52 0.15
53 0.15
54 0.15
55 0.15
56 0.15
57 0.15
58 0.15
59 0.15
6 -0.73
60 0.15
7 -0.41
8 0.33
9 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
13

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 cation
1 6 donor
1 7 acceptor
5 1 7 16 19 20 rings
6 18 21 22 24 25 26 rings
6 23 27 28 29 30 31 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <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>
2

> <PUBCHEM_CONFORMER_ID>
032685F600000003

> <PUBCHEM_MMFF94_ENERGY>
86.0517

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.676

> <PUBCHEM_SHAPE_FINGERPRINT>
11244481 83 17755025189742613882
11505856 67 17901684974085649909
11578080 2 17914362116490713961
12156800 1 16834087792454867659
12788726 201 17983833834661335431
133893 2 17413038586682218449
14251757 17 12895066267524893448
14840074 17 18338802329426593379
14932701 244 17691953178853983912
14932702 115 16959524472745614734
150020 26 17689974761971647680
151778 21 18263923246037507016
15351334 14 17480057458919307684
1813 80 12901844774280684181
19311894 1 18338505439801941692
20600515 1 16821892095447566072
21120745 212 17762909057618807453
21756936 100 18042691774972080364
21860390 5 17687733952835958089
23559900 14 17905057949948072533
24941158 1 17763215473660062041
3044373 193 17762607405651001453
35225 105 17916859248434773295
469060 322 14708604234182014746

> <PUBCHEM_SHAPE_MULTIPOLES>
640.7
8.45
6.93
2.98
4.68
5.17
0.3
-13.8
-0.62
-5.59
0.76
-0.27
1.84
-3.05

> <PUBCHEM_SHAPE_SELFOVERLAP>
1345.11

> <PUBCHEM_SHAPE_VOLUME>
363.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$