440649
  -OEChem-04262412423D

 58 59  0     1  0  0  0  0  0999 V2000
   -0.7098    2.4899    0.0244 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5698    1.0297   -0.4344 P   0  0  2  0  0  0  0  0  0  0  0  0
    3.3041    0.5962    2.1855 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4477    1.0966    1.9833 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2006    1.5341   -1.1341 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5706    0.8108    1.4151 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7585    1.8155   -0.4512 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3349    1.2799    1.1455 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6630    2.1550   -0.8293 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9733   -0.3739   -0.7816 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8168   -0.9344    2.2674 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7501    1.2210    3.6078 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8555    0.7697    1.8366 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0159    0.3141   -1.1822 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.2682   -4.1818   -0.7006 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0039   -2.8562    1.2945 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5589   -3.3919   -2.7782 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5356    1.0076   -0.1924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6741    0.6039    0.6486 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0514    0.9103   -1.8161 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3374    2.1128   -1.2652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5374   -0.9773   -1.5698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0581    1.1359    0.1863 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4190    3.0960   -1.6453 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6874    0.1992   -2.9351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8304   -2.0598   -0.8011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2275    0.6678    1.0549 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7169    2.8423   -0.8831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3668   -3.2086   -1.3866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6229   -1.9238    0.5473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5704    1.1602    0.5643 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4174   -3.9437    0.6164 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1148   -4.9970    1.4086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7902   -0.4758    0.7443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6124   -1.0447   -1.3644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4815   -1.0811   -2.6545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2320    0.8335   -0.8544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0438    2.2343    0.1907 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0833    4.1248   -1.4675 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6084    3.0120   -2.7224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0050    0.0674   -3.7720 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0739   -0.7753   -2.6251 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5432    0.7574   -3.3284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2586   -0.4273    1.0689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0930    1.0302    2.0800 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5597    2.9703    0.1927 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4707    3.5683   -1.2045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6348    0.6822    2.3193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8785   -1.0652    1.1407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2306   -4.2769   -3.1482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4585   -2.5939   -3.3916 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9341   -4.5551    1.9841 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4112   -5.4685    2.1011 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5329   -5.7722    0.7588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4426    1.1394    1.1086 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0759    2.1235   -1.7184 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2916   -1.5843    2.7813 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2119    1.0223    4.4035 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 21  1  0  0  0  0
  2  5  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  2  0  0  0  0
  3  8  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  2  0  0  0  0
  4 19  1  0  0  0  0
  4 48  1  0  0  0  0
  5 28  1  0  0  0  0
  6 31  1  0  0  0  0
  6 55  1  0  0  0  0
  7 31  2  0  0  0  0
  9 56  1  0  0  0  0
 11 57  1  0  0  0  0
 12 58  1  0  0  0  0
 14 18  2  0  0  0  0
 14 20  1  0  0  0  0
 14 22  1  0  0  0  0
 15 29  2  0  0  0  0
 15 32  1  0  0  0  0
 16 30  1  0  0  0  0
 16 32  2  0  0  0  0
 17 29  1  0  0  0  0
 17 50  1  0  0  0  0
 17 51  1  0  0  0  0
 18 19  1  0  0  0  0
 19 23  1  0  0  0  0
 19 34  1  0  0  0  0
 20 21  2  0  0  0  0
 20 25  1  0  0  0  0
 21 24  1  0  0  0  0
 22 26  1  0  0  0  0
 22 35  1  0  0  0  0
 22 36  1  0  0  0  0
 23 27  1  0  0  0  0
 23 37  1  0  0  0  0
 23 38  1  0  0  0  0
 24 28  1  0  0  0  0
 24 39  1  0  0  0  0
 24 40  1  0  0  0  0
 25 41  1  0  0  0  0
 25 42  1  0  0  0  0
 25 43  1  0  0  0  0
 26 29  1  0  0  0  0
 26 30  2  0  0  0  0
 27 31  1  0  0  0  0
 27 44  1  0  0  0  0
 27 45  1  0  0  0  0
 28 46  1  0  0  0  0
 28 47  1  0  0  0  0
 30 49  1  0  0  0  0
 32 33  1  0  0  0  0
 33 52  1  0  0  0  0
 33 53  1  0  0  0  0
 33 54  1  0  0  0  0
M  CHG  1  14   1
M  END
> <PUBCHEM_COMPOUND_CID>
440649

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
40
1 -0.08
10 -0.7
11 -0.77
12 -0.77
13 -0.7
14 -0.18
15 -0.62
16 -0.62
17 -0.9
18 0.19
19 0.46
2 1.51
20 0.15
21 -0.14
22 0.66
24 0.18
25 0.18
26 -0.14
27 0.06
28 0.28
29 0.41
3 1.51
30 0.16
31 0.66
32 0.48
33 0.14
4 -0.68
48 0.4
49 0.15
5 -0.55
50 0.4
51 0.4
55 0.5
56 0.5
57 0.5
58 0.5
6 -0.65
7 -0.57
8 -0.54
9 -0.77

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
12

> <PUBCHEM_PHARMACOPHORE_FEATURES>
16
1 10 acceptor
1 11 acceptor
1 12 acceptor
1 13 acceptor
1 17 donor
1 4 acceptor
1 4 donor
1 6 acceptor
1 7 acceptor
1 9 acceptor
3 15 16 32 cation
3 15 17 29 cation
3 6 7 31 anion
4 3 11 12 13 anion
5 1 14 18 20 21 rings
6 15 16 26 29 30 32 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>
3

> <PUBCHEM_CONFORMER_ID>
0006B94900000001

> <PUBCHEM_MMFF94_ENERGY>
19.4223

> <PUBCHEM_FEATURE_SELFOVERLAP>
81.442

> <PUBCHEM_SHAPE_FINGERPRINT>
10764073 3 17240474785194421651
11578080 2 15550814786508090947
12156800 1 16157981471444954650
12422481 6 18041829633016255733
12717326 69 17532677787479175723
12788726 201 17765431337434986383
14468879 13 16199290165927957280
15775530 1 17755861914208634125
20197701 30 18340778121392782989
20554085 129 18131355202618324449
21285901 2 13334728033679224816
22956985 138 17899140412278980635
27425 322 17702643584144403849
3411729 13 18339648824388283563
35225 105 18059584645291536954
59444896 2 18271225202011392111

> <PUBCHEM_SHAPE_MULTIPOLES>
612.06
11.11
5.18
2.72
15.4
7.99
0.56
-10.26
5.96
-2.22
-0.83
-2.14
0.31
-1.4

> <PUBCHEM_SHAPE_SELFOVERLAP>
1226.297

> <PUBCHEM_SHAPE_VOLUME>
363.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$