56463574
  -OEChem-12171809313D

 65 68  0     1  0  0  0  0  0999 V2000
   -0.9544    2.0911    1.1359 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1677    1.6563    2.3648 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3202   -1.8674   -0.3948 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6722   -3.9417   -0.1019 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0703    0.8566    0.1849 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4987    0.6203   -0.6654 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5521    1.2139   -1.4688 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2241    0.4982   -2.4395 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2271   -2.6669    0.8327 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8551   -2.6457   -1.5495 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6873   -1.3948   -0.6041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5777   -3.1435   -1.3304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2060   -3.1636    1.0523 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0190   -0.2252    0.3367 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0400   -4.4123    0.1075 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4360    0.2714    0.1304 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6927    1.2814   -0.7967 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4833   -0.2812    0.8676 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7242    1.7096    1.2189 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9965    1.7389   -0.9867 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7873    0.1763    0.6776 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7011    2.7434    0.8107 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0440    1.1863   -0.2495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3322    1.2764   -0.4134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5991    0.4435    0.1699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8576    0.9252   -0.1901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0734    1.6466   -1.4816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4289   -0.2251    1.3821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9459    0.7383    0.6620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3884    0.1515   -1.9392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5172   -0.4122    2.2344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5682    3.0847   -1.4310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7758    0.0696    1.8743 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9109   -3.5259    0.7953 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8626   -2.0181   -2.4491 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5198   -3.4994   -1.7391 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4991   -2.0729    1.7111 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7909   -1.0309   -1.6365 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4165   -2.2089   -0.4946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2655   -2.2928   -1.2883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8663   -3.7551   -2.1937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2202   -3.7909    1.9518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8662   -2.3079    1.2401 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9532   -0.5552    1.3805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0966   -5.0445    1.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3675   -5.0298   -0.7363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7496   -3.5851    0.2252 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6756    1.0165   -0.7377 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9008    1.7200   -1.3973 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2970   -1.0702    1.5913 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1973    2.5227   -1.7113 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6030   -0.2545    1.2510 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8307    3.0505   -0.2314 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8551    3.6336    1.4294 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0594    1.5418   -0.3982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1512    1.6872   -1.6927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6672    1.1170   -2.3446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4619   -0.6207    1.6797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9332    1.1090    0.3995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1341   -0.4524   -2.4381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3853   -0.9355    3.1770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0309    3.6370   -0.6057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8201    3.6013   -2.3630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4840    3.1424   -1.3052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6231   -0.0762    2.5380 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  1 24  1  0  0  0  0
  2 19  2  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  4 15  1  0  0  0  0
  5 14  1  0  0  0  0
  5 19  1  0  0  0  0
  5 48  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  6 30  1  0  0  0  0
  7  8  1  0  0  0  0
  7 24  2  0  0  0  0
  8 30  2  0  0  0  0
  9 13  1  0  0  0  0
  9 34  1  0  0  0  0
  9 37  1  0  0  0  0
 10 12  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 11 14  1  0  0  0  0
 11 38  1  0  0  0  0
 11 39  1  0  0  0  0
 12 40  1  0  0  0  0
 12 41  1  0  0  0  0
 13 42  1  0  0  0  0
 13 43  1  0  0  0  0
 14 16  1  0  0  0  0
 14 44  1  0  0  0  0
 15 45  1  0  0  0  0
 15 46  1  0  0  0  0
 15 47  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 20  1  0  0  0  0
 17 49  1  0  0  0  0
 18 21  2  0  0  0  0
 18 50  1  0  0  0  0
 19 22  1  0  0  0  0
 20 23  2  0  0  0  0
 20 51  1  0  0  0  0
 21 23  1  0  0  0  0
 21 52  1  0  0  0  0
 22 53  1  0  0  0  0
 22 54  1  0  0  0  0
 23 55  1  0  0  0  0
 25 26  1  0  0  0  0
 25 28  2  0  0  0  0
 26 27  1  0  0  0  0
 26 29  2  0  0  0  0
 27 32  1  0  0  0  0
 27 56  1  0  0  0  0
 27 57  1  0  0  0  0
 28 31  1  0  0  0  0
 28 58  1  0  0  0  0
 29 33  1  0  0  0  0
 29 59  1  0  0  0  0
 30 60  1  0  0  0  0
 31 33  2  0  0  0  0
 31 61  1  0  0  0  0
 32 62  1  0  0  0  0
 32 63  1  0  0  0  0
 32 64  1  0  0  0  0
 33 65  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56463574

> <PUBCHEM_CONFORMER_RMSD>
1.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
43
1 -0.29
10 0.27
11 0.27
12 0.27
13 0.27
14 0.44
15 0.27
16 -0.14
17 -0.15
18 -0.15
19 0.57
2 -0.57
20 -0.15
21 -0.15
22 0.29
23 -0.15
24 0.24
25 -0.02
26 -0.14
27 0.14
28 -0.15
29 -0.15
3 -0.81
30 0.04
31 -0.15
33 -0.15
4 -0.81
48 0.37
49 0.15
5 -0.73
50 0.15
51 0.15
52 0.15
55 0.15
58 0.15
59 0.15
6 0.33
60 0.15
61 0.15
65 0.15
7 -0.34
8 -0.34
9 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 2 acceptor
1 3 cation
1 32 hydrophobe
1 4 cation
1 5 donor
3 6 7 24 cation
3 6 8 30 cation
5 6 7 8 24 30 rings
6 16 17 18 20 21 23 rings
6 25 26 28 29 31 33 rings
6 3 4 9 10 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <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>
035D90D600000001

> <PUBCHEM_MMFF94_ENERGY>
90.1741

> <PUBCHEM_FEATURE_SELFOVERLAP>
58.326

> <PUBCHEM_SHAPE_FINGERPRINT>
10119406 146 18271252613204915694
10165383 225 18410298020649475377
10674148 151 16773805775521112472
10675989 125 17469594114809739765
11007060 377 18198890577897325645
11524674 6 18413390955591112887
11578080 2 18118405038855587061
12156800 1 17833587786628696351
12166972 35 7781217938515630189
12788726 201 17846218809079311288
13402501 40 18408330977468410067
13583140 156 18342170034848219125
13726171 33 17981628249165974276
144659 39 17821444664283869654
14840074 17 17917994953583277541
15183329 4 13830140464210903660
15537594 2 18060418002022615548
17349148 13 12396305837329838372
19319366 153 18340762655231887662
21033648 29 18339911667618373937
21623969 137 18409174298333353824
23559900 14 17535200947263016319
3383291 50 16988274391177450735
35225 105 17482282904353617051
392239 28 18412552011144616027
4058900 60 18338234834675164077
469060 322 17531520018002756079
5171179 24 17626940125554442266
5265222 85 18335426823838651060
56638632 10 18272936025145836161
57527295 17 18126262187903079685
6669772 16 18340491080350356310

> <PUBCHEM_SHAPE_MULTIPOLES>
647.22
14.5
4.15
1.96
11.28
5.02
0.04
-8.98
-1.92
-1.61
0.51
-1.84
-0.37
1.11

> <PUBCHEM_SHAPE_SELFOVERLAP>
1354.728

> <PUBCHEM_SHAPE_VOLUME>
368

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$