100972874
  -OEChem-12282203413D

 58 61  0     1  0  0  0  0  0999 V2000
    3.2331    0.3925    0.2327 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2165   -1.2705   -1.0494 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1707   -0.7236    0.9368 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3852    0.6737   -2.3855 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6694   -1.7198   -2.3780 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6436    1.7110    0.3169 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9621    1.6406   -1.9010 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0011    2.6785    2.2263 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8132    2.4997    1.6123 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8587   -3.9242    2.6637 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9341   -0.6710   -1.0939 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9087    1.6111    0.1580 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6803    0.1606   -1.2540 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3761   -0.4893   -1.7167 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4153    1.3223   -0.2959 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4565   -0.7888   -0.5326 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4339    0.9100    0.7939 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7716    0.4051   -1.2196 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2749    0.1170   -1.1365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3501    0.4963    0.1994 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0138   -0.9516   -0.1264 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2567   -1.5989   -0.1313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9310   -1.2977    0.8459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8384    0.7923    0.1858 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9666    2.0982    1.5704 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5399   -2.5947    0.8039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6501   -2.3035    1.7746 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5851   -2.9495    1.7540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7174   -0.0808   -0.4551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3274    1.9372    0.8149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0855    0.1907   -0.4667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6956    2.2088    0.8030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5746    1.3356    0.1623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3527   -1.8174   -1.7122 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3443   -0.5786   -0.7907 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8658    0.1494   -2.4473 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0404    2.1868   -0.8590 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9154   -1.5604    0.0993 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8569    0.1849    1.5001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2572   -0.3918   -1.7960 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2717    1.0281   -0.8602 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0825   -0.1751   -2.1318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8417    1.2999    0.7512 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8115    1.3197   -2.8318 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1218   -2.3025   -1.7444 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4812    2.5279    0.8177 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4919   -3.1187    0.7909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3974   -2.5756    2.5165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5686    1.5504   -2.7856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2884   -0.9637   -0.9153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6555    2.6270    1.3182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0633    3.1043    1.2970 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7149    3.4628    2.7412 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0870   -4.0395    3.2444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0620    2.4417    0.6403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1704   -2.3876   -2.1655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8775   -2.4755   -0.9769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6732   -1.5379   -2.5247 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 22  1  0  0  0  0
  3 20  1  0  0  0  0
  3 23  1  0  0  0  0
  4 13  1  0  0  0  0
  4 44  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 18  1  0  0  0  0
  7 49  1  0  0  0  0
  8 25  1  0  0  0  0
  8 53  1  0  0  0  0
  9 25  2  0  0  0  0
 10 28  1  0  0  0  0
 10 54  1  0  0  0  0
 11 31  1  0  0  0  0
 11 34  1  0  0  0  0
 12 33  1  0  0  0  0
 12 55  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 25  1  0  0  0  0
 17 39  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 40  1  0  0  0  0
 19 21  1  0  0  0  0
 19 41  1  0  0  0  0
 19 42  1  0  0  0  0
 20 24  1  0  0  0  0
 20 43  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 22 26  2  0  0  0  0
 23 27  1  0  0  0  0
 24 29  2  0  0  0  0
 24 30  1  0  0  0  0
 26 28  1  0  0  0  0
 26 47  1  0  0  0  0
 27 28  2  0  0  0  0
 27 48  1  0  0  0  0
 29 31  1  0  0  0  0
 29 50  1  0  0  0  0
 30 32  2  0  0  0  0
 30 51  1  0  0  0  0
 31 33  2  0  0  0  0
 32 33  1  0  0  0  0
 32 52  1  0  0  0  0
 34 56  1  0  0  0  0
 34 57  1  0  0  0  0
 34 58  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
100972874

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
46
1 -0.56
10 -0.53
11 -0.36
12 -0.53
13 0.28
14 0.28
15 0.28
16 0.56
17 0.34
18 0.28
19 0.14
2 -0.36
20 0.42
21 -0.14
22 0.08
23 0.08
24 -0.14
25 0.66
26 -0.15
27 -0.15
28 0.08
29 -0.15
3 -0.36
30 -0.15
31 0.08
32 -0.15
33 0.08
34 0.28
4 -0.68
44 0.4
45 0.4
46 0.4
47 0.15
48 0.15
49 0.4
5 -0.68
50 0.15
51 0.15
52 0.15
53 0.5
54 0.45
55 0.45
6 -0.68
7 -0.68
8 -0.65
9 -0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

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

> <PUBCHEM_CONFORMER_ID>
0604B94A00000001

> <PUBCHEM_MMFF94_ENERGY>
113.4414

> <PUBCHEM_FEATURE_SELFOVERLAP>
106.748

> <PUBCHEM_SHAPE_FINGERPRINT>
10074138 170 17314230149291568226
10165383 225 18186810158297051118
10673678 19 17203326753878724980
11062273 23 17679588015053241034
11331351 85 17256232757726119114
12047536 79 14996549673507841286
12107698 1 17846504673386068728
12166972 35 15339125619744512768
12236239 1 18263647261188874121
13617811 41 17967816046120861461
14528608 73 18343864398855185935
14681490 219 17917713474290917048
14739800 52 18339349769778355673
14840074 17 17240201049495558165
14856354 85 14549021022722946093
15003188 100 18131070480514475576
15183329 4 16630533907677321609
1813 80 11095883769777767499
20511986 3 18335410224607028085
20554085 129 18186800279202409522
20567600 254 18261383468592206643
21033648 29 18335143145849198632
221357 26 17917156005274531220
22149856 69 17387998404051839177
23516275 100 18199454640148330424
23569914 2 17551743168164836113
24771293 8 18333731350985914333
3004659 81 15195287491439950126
34797466 226 17704073971905314093
3918712 181 18259704518753841124
4098825 35 17561080332311983372
42767 28 18059577953817139425
44317340 157 17203606008093527953
46194498 28 17275109405822816932
504579 68 18272358751660644517
513532 50 17988636381625153234
53794403 172 18265615579296089548
5758199 1 18260554407350929533
77296 10 17703792573810877101
9658208 31 18261685839033900346

> <PUBCHEM_SHAPE_MULTIPOLES>
629.27
18.48
3.18
2.11
13.23
1.49
-0.01
-11.29
-5.67
-1.19
2.51
-2.35
0.68
0.34

> <PUBCHEM_SHAPE_SELFOVERLAP>
1369.643

> <PUBCHEM_SHAPE_VOLUME>
338.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$