60060300
  -OEChem-04252400353D

 56 55  0     1  0  0  0  0  0999 V2000
   -5.4439    2.8504    0.7962 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6049    3.1561    0.9785 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3733   -4.0825    0.6107 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6419   -2.0919    1.6741 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8726   -0.3231   -1.2465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5745    0.9033   -0.6480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5634   -1.4566   -0.2633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7529    1.6695    0.3975 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8101   -2.6530   -0.8494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4567   -3.7117    0.1834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4298    2.0942   -0.1778 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5900   -1.7548   -0.2276 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3308   -1.9413    0.6275 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0287    1.2214   -0.4066 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0473    2.3551   -0.0664 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2469    1.7519    0.3559 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3430   -0.9493   -1.4699 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2044   -2.7100   -0.0612 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5380    0.3754   -1.5504 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6757    1.9373    0.4010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9543    2.1631   -0.1462 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4942    2.2813   -0.1350 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2269    1.8190    0.3899 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0059   -2.9038    0.8334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5221   -0.7278   -2.0337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9497   -0.0196   -1.7543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5268    0.5983   -0.1952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8519    1.5820   -1.4661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5050   -1.8090    0.1763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9670   -1.0577    0.5653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6213    1.0579    1.2959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4166   -3.1106   -1.6396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8854   -2.3006   -1.3218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8193   -3.2933    0.9688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3594   -4.1154    0.6525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9175   -4.5389   -0.2885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4555    2.7303   -1.0604 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3998   -1.3475    0.3845 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9546   -2.7420   -0.5410 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9613   -0.9660    0.9597 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6136   -2.4794    1.5417 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9926    1.6603   -0.6954 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2372    0.6626    0.5093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6406    3.3728   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9438    3.0112   -0.9403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2359    1.1208    1.2422 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9798   -1.4784   -2.3469 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8581   -2.1890   -0.9598 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5795   -3.6954   -0.3618 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3392    0.8762   -2.4943 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6744    1.3037    1.2871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9716    2.8100   -1.0219 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4742    2.9249   -1.0104 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2555    1.1738    1.2650 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4632    3.4898    0.6658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4021   -4.1992    1.2000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 44  1  0  0  0  0
  2 15  1  0  0  0  0
  2 55  1  0  0  0  0
  3 24  1  0  0  0  0
  3 56  1  0  0  0  0
  4 24  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 25  1  0  0  0  0
  5 26  1  0  0  0  0
  6  8  1  0  0  0  0
  6 27  1  0  0  0  0
  6 28  1  0  0  0  0
  7  9  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 11  1  0  0  0  0
  8 31  1  0  0  0  0
  9 10  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 11 16  2  0  0  0  0
 11 37  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 13 18  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 14 15  1  0  0  0  0
 14 19  1  0  0  0  0
 14 42  1  0  0  0  0
 14 43  1  0  0  0  0
 15 20  1  0  0  0  0
 15 45  1  0  0  0  0
 16 21  1  0  0  0  0
 16 46  1  0  0  0  0
 17 19  2  0  0  0  0
 17 47  1  0  0  0  0
 18 24  1  0  0  0  0
 18 48  1  0  0  0  0
 18 49  1  0  0  0  0
 19 50  1  0  0  0  0
 20 22  2  0  0  0  0
 20 51  1  0  0  0  0
 21 23  2  0  0  0  0
 21 52  1  0  0  0  0
 22 23  1  0  0  0  0
 22 53  1  0  0  0  0
 23 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60060300

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.68
11 -0.29
12 0.14
14 0.14
15 0.42
16 -0.15
17 -0.29
18 0.06
19 -0.29
2 -0.68
20 -0.29
21 -0.15
22 -0.15
23 -0.15
24 0.66
3 -0.65
37 0.15
4 -0.57
44 0.4
46 0.15
47 0.15
50 0.15
51 0.15
52 0.15
53 0.15
54 0.15
55 0.4
56 0.5
8 0.42

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
14

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 1 donor
1 10 hydrophobe
1 2 acceptor
1 2 donor
1 3 acceptor
1 4 acceptor
3 3 4 24 anion
4 12 13 17 18 hydrophobe
4 5 6 7 9 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
4

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0394728C00000002

> <PUBCHEM_MMFF94_ENERGY>
18.0544

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.805

> <PUBCHEM_SHAPE_FINGERPRINT>
11186622 123 18410849997172770327
14187579 7 18341330097610174519
144659 178 18190185778647370429
14681490 219 18052816137726961895
14790565 3 18123756344736201505
15110567 62 18264213508817660624
15250474 111 18340478981120735597
17093844 170 18194117645782741320
3014063 31 18338519776007097694
338550 245 18335143132610953252
4073 2 18341613779878737817
444735 86 18198327649561088191
463206 1 18409453557144038257
6433294 58 18338233756617189487

> <PUBCHEM_SHAPE_MULTIPOLES>
470.43
14.06
5.4
1.16
6.35
3.37
-0.15
-3.99
-3.31
0.79
1.46
-0.5
0.3
-0.52

> <PUBCHEM_SHAPE_SELFOVERLAP>
893.818

> <PUBCHEM_SHAPE_VOLUME>
287.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$