60536531
  -OEChem-05072405463D

 61 64  0     1  0  0  0  0  0999 V2000
    4.4285    2.8423    0.1408 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.1819   -2.8274    0.7075 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3065    0.3863   -0.3089 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9801   -1.7503   -1.1182 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1423    0.7813   -1.4182 N   0  0  3  0  0  0  0  0  0  0  0  0
   -1.2090    1.3522    1.2024 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3531    0.6262    0.9252 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3822    0.8422   -0.6699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9032    0.9248   -0.7603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7604   -0.5225   -0.1645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7352    0.4572   -1.3625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8459    1.5342    0.4932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4525    1.2083    0.5422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1922    0.5635   -2.8503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5098    0.5991   -0.7113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6206    1.6757    1.1445 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1428    1.2863    1.7641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5582   -1.3592   -0.9450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3132   -0.9520    1.0851 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4436    1.6386    1.1612 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0443    0.9472    0.7503 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6065    0.3950    0.0027 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4357    1.1443    0.3890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9086   -2.6253   -0.4761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6635   -2.2181    1.5539 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8474    2.9075    0.8021 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8361   -0.8695    0.5449 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5089    0.9355   -0.9134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4612   -3.0548    0.7733 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9681   -1.5936    0.1710 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8707   -1.0532   -0.7449 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6411    0.2114   -1.2870 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2114   -3.3070    1.6363 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8514   -1.1260   -2.0592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1873    1.1969   -1.3295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4091    1.5791    0.1376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7391   -0.0325   -2.3318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7068    1.9432    1.0071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5564    1.2782   -3.3850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8810   -0.4563   -3.1016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2065    0.6937   -3.2440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6508    0.2102   -1.2395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5881    2.1572    2.1186 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2573    0.4088    2.4127 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8128    2.1089    2.4106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2598    1.8015    2.1139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9133   -1.0382   -1.9207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7015   -0.3118    1.7131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5296   -3.2769   -1.0838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3174   -2.5517    2.5278 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3096    3.8408    0.8913 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1090   -1.2462    1.2567 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3751    1.9007   -1.3923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7344   -4.0405    1.1385 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2954    0.6904   -2.0073 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5396   -4.3005    1.9596 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2305   -3.4355    1.1660 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1670   -2.6809    2.5340 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6795   -1.8191   -2.2404 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2893   -0.2066   -1.6558 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3558   -0.9645   -3.0226 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  1 26  1  0  0  0  0
  2 30  1  0  0  0  0
  2 33  1  0  0  0  0
  3 21  2  0  0  0  0
  4 31  1  0  0  0  0
  4 34  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 14  1  0  0  0  0
  6 13  1  0  0  0  0
  6 21  1  0  0  0  0
  6 46  1  0  0  0  0
  7 20  1  0  0  0  0
  7 23  2  0  0  0  0
  8 10  1  0  0  0  0
  8 35  1  0  0  0  0
  8 36  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 18  2  0  0  0  0
 10 19  1  0  0  0  0
 11 15  1  0  0  0  0
 11 37  1  0  0  0  0
 12 16  2  0  0  0  0
 12 38  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 15 42  1  0  0  0  0
 16 43  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  1  0  0  0  0
 17 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 24  1  0  0  0  0
 18 47  1  0  0  0  0
 19 25  2  0  0  0  0
 19 48  1  0  0  0  0
 20 26  2  0  0  0  0
 22 23  1  0  0  0  0
 22 27  2  0  0  0  0
 22 28  1  0  0  0  0
 24 29  2  0  0  0  0
 24 49  1  0  0  0  0
 25 29  1  0  0  0  0
 25 50  1  0  0  0  0
 26 51  1  0  0  0  0
 27 30  1  0  0  0  0
 27 52  1  0  0  0  0
 28 32  2  0  0  0  0
 28 53  1  0  0  0  0
 29 54  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 55  1  0  0  0  0
 33 56  1  0  0  0  0
 33 57  1  0  0  0  0
 33 58  1  0  0  0  0
 34 59  1  0  0  0  0
 34 60  1  0  0  0  0
 34 61  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60536531

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
48
1 -0.08
10 -0.14
11 -0.15
12 -0.15
13 0.12
14 0.37
15 -0.15
16 -0.15
17 0.24
18 -0.15
19 -0.15
2 -0.36
20 0.05
21 0.57
22 0.05
23 0.33
24 -0.15
25 -0.15
26 -0.11
27 -0.15
28 -0.15
29 -0.15
3 -0.57
30 0.08
31 0.08
32 -0.15
33 0.28
34 0.28
37 0.15
38 0.15
4 -0.36
42 0.15
43 0.15
46 0.37
47 0.15
48 0.15
49 0.15
5 -0.84
50 0.15
51 0.15
52 0.15
53 0.15
54 0.15
55 0.15
6 -0.55
7 -0.57
8 0.51
9 0.1

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <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>
3

> <PUBCHEM_CONFORMER_ID>
039BB6D300000004

> <PUBCHEM_MMFF94_ENERGY>
127.0591

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.752

> <PUBCHEM_SHAPE_FINGERPRINT>
10258705 36 18335707199721017843
10280341 67 11815079802797932867
10429389 143 11097847502504301447
10533779 47 13542195948825454900
11181472 205 10665765786333251505
11386260 185 17240770626779404836
11456790 92 16200437983026667739
11828042 291 16154810376778772610
11973863 73 17346607344178290147
12013929 2 18341609301509404893
12082328 90 18409163308187737925
125118 31 9943806702996386850
12539765 74 8142087584769779192
12592606 108 18343586222598059292
12758862 56 17704068473804123361
13627175 4 17988921180147096839
150020 25 18114174264224558621
15145347 29 18198633327438666967
15183329 4 18343019957093630156
15198563 99 16661210222627674804
15350500 55 7925914776916968833
15461852 350 17458346347153846621
15554971 5 14996547482800687789
15807756 48 18334859386130091586
16991971 28 17895193346456479229
16993089 31 18409164446485543927
17134984 74 18408040702826461274
1754908 1 14908176465058958159
1754911 235 16008746918300732591
17852330 53 12750695980578486798
1818759 1 17918278645105582310
20105231 36 18343586278744143407
2026 5 17917153797634935542
20982279 24 18271258174206368795
21033648 29 11600008769240474569
21781051 124 18412823611828171243
21792965 169 18271817842862882964
21867018 265 17676774244749140803
21895439 516 17967530151548833235
23569943 247 18118962490622680930
23576562 1 15937267744835982773
24771293 8 14129054790480869007
306946 40 9727360095886413035
3383291 50 17275383209692362663
3711267 37 11674885463541418622
3918712 181 11891344166450383758
3986486 107 16950283971574139108
406291 66 18131912658759902353
4149490 64 18342169016787729768
4169191 19 11818989661317579421
4403749 210 7925622315952998657
444735 82 10303811012107937674
444769 64 17632576072493943079
4516262 110 12612752428642096984
45377200 153 18114746048820804675
4625314 4 18187358836333110949
504579 68 15213300850498761225
54039377 194 18060423516480944629
5470011 282 18335420201141447132
636775 8 18409453604942533943

> <PUBCHEM_SHAPE_MULTIPOLES>
671
36.79
3.22
1.81
0.24
1.75
0.65
30.82
11.86
1.4
-1.36
-0.51
0.15
1.63

> <PUBCHEM_SHAPE_SELFOVERLAP>
1437.397

> <PUBCHEM_SHAPE_VOLUME>
374.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$