46903123
  -OEChem-04252404253D

 71 75  0     1  0  0  0  0  0999 V2000
   -1.6383    2.3891    1.8854 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8352    1.4519    2.6485 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6303    3.7983    2.2320 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3151    2.0288   -2.4527 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7607   -4.0114   -1.2063 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2892    2.2103    0.2125 N   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2668    2.1128   -0.3398 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6518   -2.2231   -0.4199 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8351   -0.7545    0.6148 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4783   -2.0342    0.6216 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8628    0.9196   -0.5494 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0264    3.0976   -0.7404 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3320    1.8212    1.9506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2710    2.6037    1.0439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2546    2.3728   -1.2690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0087    0.8304   -0.2723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0813    3.5521   -1.8520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4166    1.3093   -0.7373 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4451    0.4689   -0.1510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2180   -0.1518   -0.4460 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8700   -0.3785    0.8723 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3694    0.9808   -1.0617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4569   -1.0729   -1.1208 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2191   -0.7141    0.9847 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7185    0.6452   -0.9492 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1434   -0.2024    0.0738 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5432   -0.5504    0.1908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0913   -3.5229   -0.6886 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5227    0.3478   -0.2326 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9126   -1.7844    0.7260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6553   -3.6575   -0.2465 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8719    0.0120   -0.1208 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2618   -2.1201    0.8378 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2415   -1.2220    0.4143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0250   -3.4941    0.9652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6550   -3.7645    0.7350 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4893    2.2013   -1.1139 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2673    0.5793   -0.4381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5458   -4.0744   -0.6008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3452    4.0133   -0.2331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3428    0.7476    1.7443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6344    1.9638    2.9945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0322    3.6715    1.0401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2903    2.5203    1.4380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2898    0.7060   -1.3241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6330    0.1074    0.2659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5656    4.3155   -2.4712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1640    3.9831   -1.4373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8034    2.7328   -2.5217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5834    1.4239   -1.8151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3207    1.6834   -0.2442 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1627   -0.7892    1.5871 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0583    1.6269   -1.8751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8243   -1.0124   -1.9952 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5066   -1.3547    1.8138 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3941    1.0394   -1.7033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7043   -4.2757   -0.1800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1795   -3.6988   -1.7669 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2321    1.3212   -0.6128 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1853   -2.5281    1.0399 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5494   -3.0840    1.2479 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2766   -1.5310    0.5206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4915   -3.2139    1.8987 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3689    2.7843   -1.4095 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9440    2.8116   -0.3853 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8833    2.0758   -2.0181 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9099    1.3861   -0.8081 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5078   -0.3084   -1.0336 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5522    0.4097    0.6063 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1521   -3.7370    1.4527 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2816   -4.3462   -1.2398 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  6  1  0  0  0  0
  1 13  1  0  0  0  0
  4 15  2  0  0  0  0
  5 31  1  0  0  0  0
  5 39  1  0  0  0  0
  6 12  1  0  0  0  0
  6 16  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  8 10  1  0  0  0  0
  8 23  1  0  0  0  0
  8 28  1  0  0  0  0
  9 10  2  0  0  0  0
  9 20  1  0  0  0  0
 11 32  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 15  1  0  0  0  0
 12 17  1  0  0  0  0
 12 40  1  0  0  0  0
 13 14  1  0  0  0  0
 13 41  1  0  0  0  0
 13 42  1  0  0  0  0
 14 43  1  0  0  0  0
 14 44  1  0  0  0  0
 16 19  1  0  0  0  0
 16 45  1  0  0  0  0
 16 46  1  0  0  0  0
 17 47  1  0  0  0  0
 17 48  1  0  0  0  0
 17 49  1  0  0  0  0
 18 20  1  0  0  0  0
 18 50  1  0  0  0  0
 18 51  1  0  0  0  0
 19 21  2  0  0  0  0
 19 22  1  0  0  0  0
 20 23  2  0  0  0  0
 21 24  1  0  0  0  0
 21 52  1  0  0  0  0
 22 25  2  0  0  0  0
 22 53  1  0  0  0  0
 23 54  1  0  0  0  0
 24 26  2  0  0  0  0
 24 55  1  0  0  0  0
 25 26  1  0  0  0  0
 25 56  1  0  0  0  0
 26 27  1  0  0  0  0
 27 29  2  0  0  0  0
 27 30  1  0  0  0  0
 28 31  1  0  0  0  0
 28 57  1  0  0  0  0
 28 58  1  0  0  0  0
 29 32  1  0  0  0  0
 29 59  1  0  0  0  0
 30 33  2  0  0  0  0
 30 60  1  0  0  0  0
 31 35  2  0  0  0  0
 32 34  2  0  0  0  0
 33 34  1  0  0  0  0
 33 61  1  0  0  0  0
 34 62  1  0  0  0  0
 35 36  1  0  0  0  0
 35 63  1  0  0  0  0
 36 39  2  0  0  0  0
 36 70  1  0  0  0  0
 37 64  1  0  0  0  0
 37 65  1  0  0  0  0
 37 66  1  0  0  0  0
 38 67  1  0  0  0  0
 38 68  1  0  0  0  0
 38 69  1  0  0  0  0
 39 71  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
46903123

> <PUBCHEM_CONFORMER_RMSD>
1.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
48
1 1.33
10 -0.42
11 -0.84
12 0.42
13 0.11
14 0.3
15 0.57
16 0.5
18 0.48
19 -0.14
2 -0.65
20 0.05
21 -0.15
22 -0.15
23 -0.3
24 -0.15
25 -0.15
28 0.44
29 -0.15
3 -0.65
30 -0.15
31 -0.04
32 0.1
33 -0.15
34 -0.15
35 -0.15
36 -0.15
37 0.37
38 0.37
39 -0.01
4 -0.57
5 -0.28
52 0.15
53 0.15
54 0.15
55 0.15
56 0.15
59 0.15
6 -0.85
60 0.15
61 0.15
62 0.15
63 0.15
7 -0.66
70 0.15
71 0.15
8 0.31
9 -0.23

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 11 cation
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
5 5 31 35 36 39 rings
5 8 9 10 20 23 rings
6 19 21 22 24 25 26 rings
6 27 29 30 32 33 34 rings
7 1 6 7 12 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
39

> <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>
02CBAF5300000001

> <PUBCHEM_MMFF94_ENERGY>
102.0884

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.768

> <PUBCHEM_SHAPE_FINGERPRINT>
10454371 7 18412832399937491356
10462385 53 16272214085577935766
10462674 296 17693930100624069558
10939801 23 18335140938368214806
11007060 377 18259988171752762866
11200772 71 18408320012691372082
11434127 23 18059574629095883356
12104220 1 18272934912247880040
12522641 33 17900808372473528101
12788726 201 18412539920743515410
14400156 147 17765442332245114022
14725015 67 18268988860344186655
14856354 85 17917990572779946101
14930077 153 18187085095969624918
15021287 119 17168146749660694830
15183329 4 18187353381271457878
15274700 242 17168968046482250650
15276724 80 18335698377804755414
15297060 5 18202003192832392067
15328829 1 17894352198591616886
15439362 3 17470153766265097509
15461852 350 18261398837045670572
15890870 6 18408880729731564231
16112460 7 18334858316640445858
19611394 137 17988926717061418448
19958102 18 18339079268211341158
21796203 349 17972630863842322721
23191077 185 18041832910524799680
4573279 73 18043535117417044916
49967989 163 18269569371954723054
5265222 85 18408881836893570863
70634741 139 18410011065711343244
7226269 152 18272088309764255395

> <PUBCHEM_SHAPE_MULTIPOLES>
753.09
19.02
5.39
1.71
43.83
3.51
-0.5
-0.81
2.7
-7.27
0.33
-1.56
-1.46
-1.95

> <PUBCHEM_SHAPE_SELFOVERLAP>
1608.259

> <PUBCHEM_SHAPE_VOLUME>
420.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$