46861520
  -OEChem-05042405313D

 71 75  0     1  0  0  0  0  0999 V2000
    4.2034   -3.2965    3.3482 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4603   -0.8692   -0.9694 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0393    0.4915    1.3627 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2767    0.1425    1.7258 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1618   -0.7087    0.5549 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8857   -3.0595   -1.4830 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8140    2.9808    0.9344 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1041    3.7404    2.0037 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3981   -0.4060   -0.3852 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8165    4.7774    1.5765 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7970   -3.2355   -2.5991 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7963   -1.9928    0.3848 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7962   -1.8824   -0.7600 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4527   -2.4700    1.6592 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4687   -2.2020   -3.6816 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6357   -4.6504   -3.1666 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2375   -3.0382   -2.1130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2780   -0.6304    0.3121 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8495    0.4467    1.0384 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0060    1.7160    1.0983 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7624   -2.6364    2.8945 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7876   -2.7939    1.7650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1463   -0.3192    1.3585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7830   -0.8670   -0.9664 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3307    3.5048   -0.2152 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5957   -3.0814    3.8971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5197   -0.2447    1.1263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1562   -0.7925   -1.1986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0246   -0.4814   -0.1524 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9699    4.6574    0.2206 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3015    3.0962   -1.5469 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6305    5.4733   -0.7094 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9640    3.9188   -2.4646 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6168    5.0857   -2.0556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4139   -0.1089    0.5332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7902   -0.0759   -0.0272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7692    0.7163    0.5724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1022   -0.8362   -1.1542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0604    0.7482    0.0451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3931   -0.8044   -1.6816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3722   -0.0122   -1.0818 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0328   -2.7363    0.1165 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3062   -3.8490   -1.2125 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0695   -2.3783   -4.5816 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4130   -2.2576   -3.9726 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6673   -1.1728   -3.3678 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3091   -4.8211   -4.0138 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6097   -4.8226   -3.5122 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8536   -5.4087   -2.4054 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9511   -3.2545   -2.9168 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4671   -3.7109   -1.2783 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4419   -2.0176   -1.7764 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5238    1.8044    2.0764 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2706    1.7919    0.2938 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7081   -2.4452    3.0478 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5591   -2.7654    1.0093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7728   -0.1585    2.3665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1167   -1.1054   -1.7913 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3370   -3.2911    4.9254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1263   -0.0050    1.9880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5353   -0.9783   -2.2004 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7965    2.1904   -1.8624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6567   -0.5492   -1.3571 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1398    6.3805   -0.4013 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9714    3.6441   -3.5166 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1226    5.7030   -2.7938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5458    1.3204    1.4478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3849   -1.4966   -1.6318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8226    1.3655    0.5114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6391   -1.4030   -2.5539 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3778    0.0111   -1.4914 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  1 26  1  0  0  0  0
  2 13  2  0  0  0  0
  3 19  2  0  0  0  0
  4 35  2  0  0  0  0
  5 12  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6 11  1  0  0  0  0
  6 13  1  0  0  0  0
  6 43  1  0  0  0  0
  7  8  1  0  0  0  0
  7 20  1  0  0  0  0
  7 25  1  0  0  0  0
  8 10  2  0  0  0  0
  9 29  1  0  0  0  0
  9 35  1  0  0  0  0
  9 63  1  0  0  0  0
 10 30  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 42  1  0  0  0  0
 14 21  1  0  0  0  0
 14 22  2  0  0  0  0
 15 44  1  0  0  0  0
 15 45  1  0  0  0  0
 15 46  1  0  0  0  0
 16 47  1  0  0  0  0
 16 48  1  0  0  0  0
 16 49  1  0  0  0  0
 17 50  1  0  0  0  0
 17 51  1  0  0  0  0
 17 52  1  0  0  0  0
 18 23  2  0  0  0  0
 18 24  1  0  0  0  0
 19 20  1  0  0  0  0
 20 53  1  0  0  0  0
 20 54  1  0  0  0  0
 21 26  2  0  0  0  0
 21 55  1  0  0  0  0
 22 56  1  0  0  0  0
 23 27  1  0  0  0  0
 23 57  1  0  0  0  0
 24 28  2  0  0  0  0
 24 58  1  0  0  0  0
 25 30  1  0  0  0  0
 25 31  2  0  0  0  0
 26 59  1  0  0  0  0
 27 29  2  0  0  0  0
 27 60  1  0  0  0  0
 28 29  1  0  0  0  0
 28 61  1  0  0  0  0
 30 32  2  0  0  0  0
 31 33  1  0  0  0  0
 31 62  1  0  0  0  0
 32 34  1  0  0  0  0
 32 64  1  0  0  0  0
 33 34  2  0  0  0  0
 33 65  1  0  0  0  0
 34 66  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 37 39  1  0  0  0  0
 37 67  1  0  0  0  0
 38 40  2  0  0  0  0
 38 68  1  0  0  0  0
 39 41  2  0  0  0  0
 39 69  1  0  0  0  0
 40 41  1  0  0  0  0
 40 70  1  0  0  0  0
 41 71  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
46861520

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
129
71
170
32
26
109
126
188
174
158
10
108
112
124
52
131
132
114
122
99
100
96
181
192
137
78
11
55
165
97
177
33
67
94
147
77
50
127
59
156
115
152
185
149
82
30
6
186
120
163
175
157
164
75
183
90
187
9
145
161
141
36
58
148
34
48
101
160
79
121
49
86
53
134
110
169
85
104
41
35
66
135
173
153
123
44
93
191
39
92
38
176
133
179
70
182
142
128
190
193
166
31
22
119
19
162
146
43
20
154
60
24
118
73
14
143
88
64
54
80
194
116
138
12
139
7
172
155
16
189
87
57
45
63
68
69
106
13
159
42
18
144
65
117
51
15
62
171
81
89
28
27
95
140
151
84
98
83
178
136
91
150
21
17
167
113
102
72
111
168
46
105
76
37
74
180
4
5
23
125
25
184
103
2
107
47
3
40
29
56
130
8
61

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
56
1 -0.08
10 -0.23
11 0.3
12 0.54
13 0.57
14 -0.18
18 0.12
19 0.57
2 -0.57
20 0.32
21 -0.15
22 -0.11
23 -0.15
24 -0.15
25 -0.15
26 -0.11
27 -0.15
28 -0.15
29 0.12
3 -0.57
30 0.23
31 -0.15
32 -0.15
33 -0.15
34 -0.15
35 0.54
36 0.09
37 -0.15
38 -0.15
39 -0.15
4 -0.57
40 -0.15
41 -0.15
43 0.37
5 -0.48
55 0.15
56 0.15
57 0.15
58 0.15
59 0.15
6 -0.73
60 0.15
61 0.15
62 0.15
63 0.37
64 0.15
65 0.15
66 0.15
67 0.15
68 0.15
69 0.15
7 0.31
70 0.15
71 0.15
8 -0.42
9 -0.55

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
12

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 6 donor
1 9 donor
4 11 15 16 17 hydrophobe
5 1 14 21 22 26 rings
5 7 8 10 25 30 rings
6 18 23 24 27 28 29 rings
6 25 30 31 32 33 34 rings
6 36 37 38 39 40 41 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
41

> <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>
4

> <PUBCHEM_CONFORMER_ID>
02CB0CD000000001

> <PUBCHEM_MMFF94_ENERGY>
134.9738

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.933

> <PUBCHEM_SHAPE_FINGERPRINT>
10554248 39 18130210615894073677
10721379 63 18408044021823408984
11062273 29 18337387240412804044
11115154 58 18195264229708814629
11297750 10 17460010925900999157
11763715 3 17827356575599253282
12160290 23 17403167098447772048
12522641 126 18202005460458872095
12660671 118 18409725158017315660
13540713 5 18055046995506887191
15082195 135 18130794490369062639
15131766 46 18120358012388747757
15336146 87 17676482805944267461
15439362 3 18045221789797921804
15484559 13 18265897045840666316
20587220 46 16845298254235533015
23559900 14 18273218595191552707
249057 25 17632588128530583153
376196 1 18050573142680096688
4046055 25 17840607902252625382
4058900 60 18044379554678391969
57527306 92 18409445896066925458
6086070 43 18117831115255007549
6609424 69 17968641766452647653
9962374 69 18343574154009548463

> <PUBCHEM_SHAPE_MULTIPOLES>
800.12
18.76
7.35
3.6
73.26
11.04
0.38
-3.66
6.69
-20.22
1.3
-6.87
-4.35
-0.53

> <PUBCHEM_SHAPE_SELFOVERLAP>
1727.737

> <PUBCHEM_SHAPE_VOLUME>
441

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$