11203363
  -OEChem-04192415503D

 70 75  0     0  0  0  0  0  0999 V2000
    0.0174   -0.0120    0.1131 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3945    0.6238    0.3800 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6860   -4.0899    0.4375 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7091    3.4652    0.4455 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5150    0.5128    1.4204 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8495   -2.3912    1.4586 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6334    1.9049    1.4632 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8286    0.3877    1.5747 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6342   -3.4514    1.6178 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1752    3.1071    1.6246 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9072    1.0373   -0.3827 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4772   -1.3260   -0.3350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3547    0.2286   -0.3324 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3066    0.8251    0.1244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4365   -2.4061    0.1740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8502    1.5529    0.1788 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4620    0.9060   -0.5701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9381   -3.4582   -0.5079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5246    2.5050   -0.5012 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8247    0.5583    0.2189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4699   -5.2889    0.2848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3731    4.7348    0.2952 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2726   -0.8297   -0.1517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8797   -4.9735   -0.1362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4102    5.8116   -0.1264 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3570   -1.1866   -1.4908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1899   -4.8987   -1.4874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1958    6.0471   -1.4777 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5951   -1.7350    0.8500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8516   -4.7610    0.8321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7486    6.5552    0.8414 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7717   -2.4734   -1.8345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4968   -4.6059   -1.8777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3029    7.0450   -1.8687 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0099   -3.0217    0.5064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1584   -4.4684    0.4419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8557    7.5531    0.4506 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0982   -3.3909   -0.8359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4810   -4.3908   -0.9130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6329    7.7979   -0.9045 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9115    1.0701   -1.4807 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6153    2.0331   -0.0300 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5305   -1.3763   -1.4310 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4728   -1.5710    0.0522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4268    0.2040   -1.4282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0616   -0.5132    0.0557 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7086    1.1251   -1.5993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8460   -3.8092   -1.5258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8777    2.5970   -1.5184 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1144    1.2830   -0.5517 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2935    0.8910    1.1530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9734   -5.9286   -0.4548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4519   -5.8371    1.2345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1751    4.6146   -0.4431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8586    4.9860    1.2460 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1047   -0.4803   -2.2767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4311   -5.0640   -2.2471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7117    5.4664   -2.2372 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5292   -1.4583    1.8984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6112   -4.8183    1.8900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9141    6.3724    1.8994 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8401   -2.7610   -2.8796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7479   -4.5452   -2.9326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1291    7.2354   -2.9237 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2638   -3.7363    1.2838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9248   -4.3005    1.1930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3337    8.1392    1.2012 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4209   -4.3928   -1.1035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4984   -4.1626   -1.2167 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0625    8.5747   -1.2088 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  1 13  1  0  0  0  0
  2  8  1  0  0  0  0
  2 17  1  0  0  0  0
  2 20  1  0  0  0  0
  3  9  1  0  0  0  0
  3 18  1  0  0  0  0
  3 21  1  0  0  0  0
  4 10  1  0  0  0  0
  4 19  1  0  0  0  0
  4 22  1  0  0  0  0
  5  8  2  0  0  0  0
  5 14  1  0  0  0  0
  6  9  2  0  0  0  0
  6 15  1  0  0  0  0
  7 10  2  0  0  0  0
  7 16  1  0  0  0  0
 11 14  1  0  0  0  0
 11 41  1  0  0  0  0
 11 42  1  0  0  0  0
 12 15  1  0  0  0  0
 12 43  1  0  0  0  0
 12 44  1  0  0  0  0
 13 16  1  0  0  0  0
 13 45  1  0  0  0  0
 13 46  1  0  0  0  0
 14 17  2  0  0  0  0
 15 18  2  0  0  0  0
 16 19  2  0  0  0  0
 17 47  1  0  0  0  0
 18 48  1  0  0  0  0
 19 49  1  0  0  0  0
 20 23  1  0  0  0  0
 20 50  1  0  0  0  0
 20 51  1  0  0  0  0
 21 24  1  0  0  0  0
 21 52  1  0  0  0  0
 21 53  1  0  0  0  0
 22 25  1  0  0  0  0
 22 54  1  0  0  0  0
 22 55  1  0  0  0  0
 23 26  2  0  0  0  0
 23 29  1  0  0  0  0
 24 27  2  0  0  0  0
 24 30  1  0  0  0  0
 25 28  2  0  0  0  0
 25 31  1  0  0  0  0
 26 32  1  0  0  0  0
 26 56  1  0  0  0  0
 27 33  1  0  0  0  0
 27 57  1  0  0  0  0
 28 34  1  0  0  0  0
 28 58  1  0  0  0  0
 29 35  2  0  0  0  0
 29 59  1  0  0  0  0
 30 36  2  0  0  0  0
 30 60  1  0  0  0  0
 31 37  2  0  0  0  0
 31 61  1  0  0  0  0
 32 38  2  0  0  0  0
 32 62  1  0  0  0  0
 33 39  2  0  0  0  0
 33 63  1  0  0  0  0
 34 40  2  0  0  0  0
 34 64  1  0  0  0  0
 35 38  1  0  0  0  0
 35 65  1  0  0  0  0
 36 39  1  0  0  0  0
 36 66  1  0  0  0  0
 37 40  1  0  0  0  0
 37 67  1  0  0  0  0
 38 68  1  0  0  0  0
 39 69  1  0  0  0  0
 40 70  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11203363

> <PUBCHEM_CONFORMER_RMSD>
1.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
135
33
144
6
78
161
101
143
132
87
90
100
15
5
60
56
26
114
35
102
162
91
86
150
153
181
129
116
94
104
184
115
109
174
139
105
149
89
146
36
164
141
67
93
168
111
79
178
59
92
62
159
169
103
142
124
29
9
107
64
17
126
119
128
131
130
127
167
40
137
117
112
110
68
39
160
32
71
133
106
46
57
76
156
72
152
99
42
113
47
28
166
55
25
51
183
120
123
22
140
61
38
49
157
48
122
84
158
163
180
63
98
145
74
176
8
88
148
147
73
66
173
82
52
34
65
31
182
155
75
121
185
118
45
179
50
125
24
95
165
108
80
85
171
43
138
27
41
53
177
10
44
16
23
70
20
136
154
175
54
83
151
12
58
172
170
69
81
21
7
3
134
37
19
18
11
30
14
13
96
97
4
77
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
58
1 -0.81
10 -0.42
11 0.45
12 0.45
13 0.45
14 0.05
15 0.05
16 0.05
17 -0.3
18 -0.3
19 -0.3
2 0.31
20 0.4
21 0.4
22 0.4
23 -0.14
24 -0.14
25 -0.14
26 -0.15
27 -0.15
28 -0.15
29 -0.15
3 0.31
30 -0.15
31 -0.15
32 -0.15
33 -0.15
34 -0.15
35 -0.15
36 -0.15
37 -0.15
38 -0.15
39 -0.15
4 0.31
40 -0.15
47 0.15
48 0.15
49 0.15
5 -0.23
56 0.15
57 0.15
58 0.15
59 0.15
6 -0.23
60 0.15
61 0.15
62 0.15
63 0.15
64 0.15
65 0.15
66 0.15
67 0.15
68 0.15
69 0.15
7 -0.23
70 0.15
8 -0.42
9 -0.42

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
12

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 cation
5 2 5 8 14 17 rings
5 3 6 9 15 18 rings
5 4 7 10 16 19 rings
6 23 26 29 32 35 38 rings
6 24 27 30 33 36 39 rings
6 25 28 31 34 37 40 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
40

> <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>
00AAF32300000001

> <PUBCHEM_MMFF94_ENERGY>
84.2936

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.527

> <PUBCHEM_SHAPE_FINGERPRINT>
11991303 11 18337962164634449238
12677640 9 18339923723448421194
12857493 111 18339642338360335350
13008946 170 17547283871102959087
13757389 114 18263943059259622980
15927050 60 18193841440288570938
19301679 30 18339361993572557226
24771750 20 17399805899422026133
3534868 343 18046639068738462284
4046055 4 18338799021436436517
4058900 60 17685504143714199840

> <PUBCHEM_SHAPE_MULTIPOLES>
773.37
16.04
15.81
1.51
31.63
28.07
-0.23
-28.3
-3.7
-31.14
-3.68
-0.05
0.01
-0.07

> <PUBCHEM_SHAPE_SELFOVERLAP>
1689.332

> <PUBCHEM_SHAPE_VOLUME>
418.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$