71579123
  -OEChem-12282203423D

 58 61  0     1  0  0  0  0  0999 V2000
   -3.6450   -0.3696   -0.0571 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7664    1.7657   -0.3898 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3489    1.1499    0.8611 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4349    0.8557    0.2583 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9606    2.8665    1.0094 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6608   -1.5667    1.6310 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3967   -1.7918    0.7144 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9973   -3.5047    0.7609 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6548    1.0890   -2.8492 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6744   -2.7649   -0.9414 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0386   -2.3220   -0.3647 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7752    1.7976    1.8989 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0221    0.7042    1.1468 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0171    1.5786    0.3966 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.9138   -0.7604    0.7216 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6160    0.9681    0.4339 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4618   -1.2212    0.7381 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6629    0.1466   -0.7241 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8136   -1.3740   -0.5863 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2769   -1.7600   -0.7924 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2113    0.5800   -0.6381 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1947   -0.8025   -0.0814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3158   -2.5534    0.0769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4583    1.3750   -0.4799 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7327    0.4335    0.3883 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4317    0.6397   -1.7933 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6562    0.9178    0.5961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9031    1.0371   -1.7142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6786    1.3154    0.6752 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5431   -1.1390    0.0999 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5965    1.2995    1.0638 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4076   -0.2669    0.7623 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9333    0.9497    1.2476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0110    0.7276   -4.0696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8940    0.8063    2.2309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3409    1.7345   -0.6393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3575   -0.8982   -0.2721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2393    0.9784    1.4651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0437   -1.2949    1.7498 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0416    0.4651   -1.7065 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1842   -1.9004   -1.3134 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5161   -1.7283   -1.8623 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4449   -2.7795   -0.4258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4869    1.0918   -0.0997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6719    2.7500    1.9307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2730   -1.4609    2.5165 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9164    0.3621   -2.7232 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2417    0.8741    1.5103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0864    1.5907    1.6436 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2227    2.2494    1.4388 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4863   -2.7592    0.7543 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4528   -0.5298    0.9059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9153   -4.3875    0.3412 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9849   -2.3795   -0.1478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7544    0.8277   -4.8674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6923   -0.3203   -4.0630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914    1.4126   -4.3123 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2800    2.5913    2.1653 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 17  1  0  0  0  0
  2 16  1  0  0  0  0
  2 24  1  0  0  0  0
  3 13  1  0  0  0  0
  3 44  1  0  0  0  0
  4 18  1  0  0  0  0
  4 25  1  0  0  0  0
  5 14  1  0  0  0  0
  5 45  1  0  0  0  0
  6 15  1  0  0  0  0
  6 46  1  0  0  0  0
  7 19  1  0  0  0  0
  7 51  1  0  0  0  0
  8 23  1  0  0  0  0
  8 53  1  0  0  0  0
  9 28  1  0  0  0  0
  9 34  1  0  0  0  0
 10 23  2  0  0  0  0
 11 30  1  0  0  0  0
 11 54  1  0  0  0  0
 12 33  1  0  0  0  0
 12 58  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 35  1  0  0  0  0
 14 16  1  0  0  0  0
 14 36  1  0  0  0  0
 15 17  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 17 23  1  0  0  0  0
 17 39  1  0  0  0  0
 18 19  1  0  0  0  0
 18 21  1  0  0  0  0
 18 40  1  0  0  0  0
 19 20  1  0  0  0  0
 19 41  1  0  0  0  0
 20 22  1  0  0  0  0
 20 42  1  0  0  0  0
 20 43  1  0  0  0  0
 21 26  2  0  0  0  0
 21 27  1  0  0  0  0
 22 25  1  0  0  0  0
 22 30  2  0  0  0  0
 24 28  2  0  0  0  0
 24 29  1  0  0  0  0
 25 31  2  0  0  0  0
 26 28  1  0  0  0  0
 26 47  1  0  0  0  0
 27 29  2  0  0  0  0
 27 48  1  0  0  0  0
 29 49  1  0  0  0  0
 30 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 50  1  0  0  0  0
 32 33  2  0  0  0  0
 32 52  1  0  0  0  0
 34 55  1  0  0  0  0
 34 56  1  0  0  0  0
 34 57  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71579123

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
175
28
69
182
26
110
184
195
78
64
141
169
112
174
85
131
194
65
180
43
34
10
101
35
51
57
58
116
136
161
53
23
170
193
172
188
30
32
94
126
173
61
79
103
14
105
142
191
75
106
44
199
87
133
17
190
192
8
176
77
49
168
139
74
12
150
83
140
48
72
123
7
115
178
166
68
97
163
71
156
198
148
15
118
183
4
73
201
50
125
95
120
177
54
92
104
167
82
102
187
80
46
124
84
39
38
21
109
171
29
11
134
42
107
100
146
137
157
36
185
149
144
153
121
60
154
129
67
22
56
119
47
132
96
27
33
117
111
76
165
98
128
151
91
152
25
13
159
200
122
59
52
90
18
62
31
143
20
66
5
181
155
37
9
88
160
158
93
81
3
138
1
179
162
86
89
196
41
114
24
45
16
189
145
135
130
6
164
99
113
19
147
63
127
108
55
197
40
70
186

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
46
1 -0.56
10 -0.57
11 -0.53
12 -0.53
13 0.28
14 0.28
15 0.28
16 0.56
17 0.34
18 0.42
19 0.28
2 -0.36
20 0.14
21 -0.14
22 -0.14
23 0.66
24 0.08
25 0.08
26 -0.15
27 -0.15
28 0.08
29 -0.15
3 -0.68
30 0.08
31 -0.15
32 -0.15
33 0.08
34 0.28
4 -0.36
44 0.4
45 0.4
46 0.4
47 0.15
48 0.15
49 0.15
5 -0.68
50 0.15
51 0.4
52 0.15
53 0.5
54 0.45
58 0.45
6 -0.68
7 -0.68
8 -0.65
9 -0.36

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
21
1 1 acceptor
1 10 acceptor
1 11 donor
1 12 donor
1 2 acceptor
1 3 acceptor
1 3 donor
1 4 acceptor
1 5 acceptor
1 5 donor
1 6 acceptor
1 6 donor
1 7 acceptor
1 7 donor
1 8 acceptor
1 9 acceptor
3 8 10 23 anion
6 1 13 14 15 16 17 rings
6 21 24 26 27 28 29 rings
6 22 25 30 31 32 33 rings
6 4 18 19 20 22 25 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
7

> <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>
9

> <PUBCHEM_CONFORMER_ID>
044435F300000002

> <PUBCHEM_MMFF94_ENERGY>
112.7339

> <PUBCHEM_FEATURE_SELFOVERLAP>
106.754

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 17632296782748685824
11007060 377 15769191930431890367
11135926 11 15357689782468206409
12166972 35 12973895805412833622
12202916 173 17775005666500714173
12522641 68 16519315974756151709
13583140 156 17917705816611653769
13782708 43 17530676585921725648
14068700 675 16081088177706481676
14294032 229 15648448919194094445
14394314 77 18409733924720761601
14556957 393 14562817607764128598
14747282 305 17241875494780012234
15021287 119 17385736794126700469
15183329 4 15068343414872550210
15348495 7 18272650168806286536
15352257 5 18410575068058658082
16110190 28 18342178903301401527
16114785 44 17973147453924890125
17780758 139 18410293627646972281
1813 80 17240491312244278157
18608769 82 18410855465340981514
19303781 99 17533221010500652211
19315958 150 18201164256764845251
20105231 36 17560812000853356854
21033648 29 16701478779554093405
21136928 87 14954890728658526982
21424621 283 12535635963601709773
23522609 53 17533813466383564068
23536364 44 14418121920909403591
23559900 14 18341608261452177545
2838139 119 10015576190675753571
312425 54 18410014308047577298
3383291 50 18041852817498491371
397830 11 18341894112773384136
4073 2 18412546509317831698
4258327 124 15985093158970427669
4340502 62 18412827967430963024
4403749 210 17988352767116464375
469060 322 17458339745394084662
504843 32 16128649769638264917
5104073 3 18341325609706661970
5364581 5 18272083967325706672
5969126 39 16370440038422799461
6009941 240 18340205185456295361
6328613 192 12823005465684453066
68570916 9 18336829800923606336
9953998 17 18411980269377335041

> <PUBCHEM_SHAPE_MULTIPOLES>
629.27
21.42
2.68
2.05
12.82
1.73
2.53
3.37
-13.05
-2.94
-0.41
-0.76
-0.88
1.72

> <PUBCHEM_SHAPE_SELFOVERLAP>
1370.022

> <PUBCHEM_SHAPE_VOLUME>
338.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$