60569093
  -OEChem-04162403013D

 57 59  0     1  0  0  0  0  0999 V2000
   -1.5353    0.3021    0.2348 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.5720   -2.0500    0.1715 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6752   -0.7077   -0.9198 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9315    1.8740    0.0781 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8391    1.0179   -0.9211 N   0  0  1  0  0  0  0  0  0  0  0  0
    1.4240    0.2581    0.3495 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7588   -1.9656    0.0265 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4077    0.7276   -0.9960 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6011   -0.2146   -0.7240 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8371    0.5174    0.3989 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9511    0.0523   -0.1131 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2849    1.7064   -2.1319 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8996   -1.0244    0.2382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5813   -1.1218    0.1731 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0999    0.0581    1.2739 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0527    0.2943   -0.9337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4024   -2.2243    0.0630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9459   -0.6671    0.1101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2339   -0.0145    0.1002 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3504    0.3060    1.8401 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3032    0.5420   -0.3675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3492   -0.6793   -0.4096 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4519    0.5480    1.0195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3627    1.2810    0.6008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9624   -3.6325   -0.0196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5933   -0.0485   -0.4189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7221    1.2471    0.0815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6068    1.9118    0.5913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4373   -1.4916   -0.0037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9767    3.1976    0.6079 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2021   -0.1329   -1.6468 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8704    1.5774   -1.4392 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7149   -0.7759   -1.6625 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0868   -0.9149   -0.0547 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9734    1.4190    1.0072 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3163   -0.3123    0.9268 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6895    2.6123   -2.2976 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1965    1.0791   -3.0264 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3174    2.0560   -2.0455 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7910    1.0520    0.3848 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2492   -0.1266    1.9245 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9568    0.2803   -2.0160 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4662    0.3110    2.9200 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1617    0.7275   -1.0063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2655   -1.6884   -0.8075 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4257    0.7405    1.4604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5413    1.8422    1.0359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3940   -3.9152    0.8721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8204   -4.3086   -0.0948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3352   -3.7924   -0.9023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6339    2.9156    1.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2676   -1.9467   -0.5506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8461   -0.8636    0.7941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8208   -2.2887    0.4237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7205    3.2150    1.6727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3638    3.8891    0.0197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0127    3.5424    0.5250 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 18  1  0  0  0  0
  2 13  2  0  0  0  0
  3 26  1  0  0  0  0
  3 29  1  0  0  0  0
  4 27  1  0  0  0  0
  4 30  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 12  1  0  0  0  0
  6 10  1  0  0  0  0
  6 13  1  0  0  0  0
  6 40  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  2  0  0  0  0
  8 10  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 11  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 11 15  2  0  0  0  0
 11 16  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 13 14  1  0  0  0  0
 14 17  2  0  0  0  0
 15 20  1  0  0  0  0
 15 41  1  0  0  0  0
 16 21  2  0  0  0  0
 16 42  1  0  0  0  0
 17 25  1  0  0  0  0
 18 19  1  0  0  0  0
 19 22  2  0  0  0  0
 19 24  1  0  0  0  0
 20 23  2  0  0  0  0
 20 43  1  0  0  0  0
 21 23  1  0  0  0  0
 21 44  1  0  0  0  0
 22 26  1  0  0  0  0
 22 45  1  0  0  0  0
 23 46  1  0  0  0  0
 24 28  2  0  0  0  0
 24 47  1  0  0  0  0
 25 48  1  0  0  0  0
 25 49  1  0  0  0  0
 25 50  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 51  1  0  0  0  0
 29 52  1  0  0  0  0
 29 53  1  0  0  0  0
 29 54  1  0  0  0  0
 30 55  1  0  0  0  0
 30 56  1  0  0  0  0
 30 57  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60569093

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
39
1 -0.08
10 0.3
11 -0.14
12 0.27
13 0.71
14 -0.05
15 -0.15
16 -0.15
17 0.05
18 0.33
19 0.05
2 -0.57
20 -0.15
21 -0.15
22 -0.15
23 -0.15
24 -0.15
25 0.18
26 0.08
27 0.08
28 -0.15
29 0.28
3 -0.36
30 0.28
4 -0.36
40 0.37
41 0.15
42 0.15
43 0.15
44 0.15
45 0.15
46 0.15
47 0.15
5 -0.81
51 0.15
6 -0.73
7 -0.57
8 0.27
9 0.41

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 cation
1 6 donor
1 7 acceptor
5 1 7 14 17 18 rings
6 11 15 16 20 21 23 rings
6 19 22 24 26 27 28 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
2

> <PUBCHEM_CONFORMER_ID>
039C360500000001

> <PUBCHEM_MMFF94_ENERGY>
90.8306

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.676

> <PUBCHEM_SHAPE_FINGERPRINT>
10050765 1 18050286161534252400
10670039 82 18412261723232922713
10951579 204 18198082295903461068
11135609 187 18272653407206820299
11136131 41 18116993286857215731
11409948 35 18058173835674487110
12089408 11 18259984873212812376
12144603 126 18040437725016992628
12539745 222 16733549463831849443
12838862 33 18338505370243785652
13248334 5 17977104561634298971
14150022 121 13262668215054161647
14150023 24 17967809431618024339
14251764 18 18261108573906436978
14251764 46 18259983790712222671
14257110 125 18334577962560372711
14344974 52 17703782640168868257
150020 25 16988843874076672344
15065858 18 17632293472251618404
15131766 46 16228601007299674406
15183329 4 18409455786727670852
15301273 46 12973600032452934434
15347591 1 18119533391251363616
15461852 350 17917990619903033054
1577012 14 18410853218788405163
16991971 28 9223221966682100408
19611394 137 17751377277378145147
20105231 36 12035446126169509664
20554085 129 18060128835229288290
21150785 3 15195567909744110998
21298829 104 18410576176323484262
21591340 7 18259982699384549007
24771293 8 18408604730399747597
249057 3 18334576884518092388
2747138 104 7853852776601558046
3009799 131 17489588970094057314
306946 40 17060043866915739232
335352 9 18409167744534883758
4339292 15 17203035409842908343
437795 160 18271516606604168466
4461854 278 11602833371499684433
44880568 143 16343156744307366632
5937810 71 17131559328306374625
5969126 39 14045749196580343626
6691757 9 18340777017106718403
99344 41 18410294696408514150

> <PUBCHEM_SHAPE_MULTIPOLES>
588.68
33.38
2.52
1.17
25.54
0.84
0.11
-15.36
-2.74
-5.75
-0.1
2.74
-0.44
-1.69

> <PUBCHEM_SHAPE_SELFOVERLAP>
1234.173

> <PUBCHEM_SHAPE_VOLUME>
336

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$