60517299
  -OEChem-04262411143D

 65 68  0     0  0  0  0  0  0999 V2000
    0.6871    0.0172   -0.0427 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8883   -1.1982    1.0460 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3396    1.8844   -1.1690 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6349   -1.3030    0.5404 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9310    0.2113   -0.4638 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8060   -1.9621   -0.4955 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0560   -0.2913   -0.7794 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5123   -1.0960    0.0197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9221   -0.9940    1.4348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4561   -0.6823   -1.0169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6056   -1.7684    1.5404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1562   -1.4675   -0.8236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7994   -0.3070   -0.1244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9445    1.1006    0.0271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0376   -0.8255   -0.4257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3648   -2.0131    0.6915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2911    1.3994   -0.1911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4706   -2.2124   -0.6845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0568    2.1521    0.3298 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7426   -1.2138    0.0249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7961    2.7027   -0.1216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5479    3.4607    0.4026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8969    3.7293    0.1799 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9122   -1.2778   -1.1535 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9197   -3.4179   -0.4417 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9933   -0.9301   -0.1463 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2496    0.1882   -0.1894 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2179    0.8083   -0.9791 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4584    0.0398    1.1819 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3948    1.2803   -0.3977 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6353    0.5115    1.7633 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6034    1.1321    0.9736 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5196    2.3424   -0.5102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7431   -2.1558   -0.1588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7408    0.0484    1.7189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6367   -1.3927    2.1658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8397   -0.8597   -2.0296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2326    0.3885   -0.9559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2045   -1.6146    2.5497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7985   -2.8434    1.4270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3352   -2.5273   -1.0496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4327   -1.0998   -1.5608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4568   -3.0273    0.2939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0780   -2.0871    1.7482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9181    0.1230   -0.6627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2647   -2.8464    0.1840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5432   -2.2739   -0.8962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9361   -2.6261   -1.5458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0008    1.9768    0.5083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8462    2.9129   -0.2947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8680    4.2759    0.6356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2570    4.7532    0.2415 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3187   -1.9116   -1.9492 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5513   -0.3467   -1.6049 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3789   -3.8368   -1.2947 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5003   -3.8073    0.4887 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9708   -3.7188   -0.4886 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9830   -0.1438   -1.7839 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0623    0.9272   -2.0488 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7571   -0.4287    1.8578 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7981    0.3960    2.8311 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4936    1.4750    1.4896 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1605    2.7958   -1.2734 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0833    1.5121   -0.0713 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2934    3.1241    0.2229 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  2  0  0  0  0
  2 26  2  0  0  0  0
  3 30  1  0  0  0  0
  3 33  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  4 16  1  0  0  0  0
  5 15  1  0  0  0  0
  5 17  1  0  0  0  0
  5 45  1  0  0  0  0
  6 20  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  7 58  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  1  0  0  0  0
  8 34  1  0  0  0  0
  9 11  1  0  0  0  0
  9 35  1  0  0  0  0
  9 36  1  0  0  0  0
 10 12  1  0  0  0  0
 10 37  1  0  0  0  0
 10 38  1  0  0  0  0
 11 39  1  0  0  0  0
 11 40  1  0  0  0  0
 12 41  1  0  0  0  0
 12 42  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 17  1  0  0  0  0
 14 19  2  0  0  0  0
 15 18  1  0  0  0  0
 16 20  1  0  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 21  2  0  0  0  0
 18 46  1  0  0  0  0
 18 47  1  0  0  0  0
 18 48  1  0  0  0  0
 19 22  1  0  0  0  0
 19 49  1  0  0  0  0
 21 23  1  0  0  0  0
 21 50  1  0  0  0  0
 22 23  2  0  0  0  0
 22 51  1  0  0  0  0
 23 52  1  0  0  0  0
 24 26  1  0  0  0  0
 24 53  1  0  0  0  0
 24 54  1  0  0  0  0
 25 55  1  0  0  0  0
 25 56  1  0  0  0  0
 25 57  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 59  1  0  0  0  0
 29 31  2  0  0  0  0
 29 60  1  0  0  0  0
 30 32  2  0  0  0  0
 31 32  1  0  0  0  0
 31 61  1  0  0  0  0
 32 62  1  0  0  0  0
 33 63  1  0  0  0  0
 33 64  1  0  0  0  0
 33 65  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60517299

> <PUBCHEM_CONFORMER_RMSD>
1.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
40
1 -0.57
11 0.27
12 0.27
13 -0.18
15 -0.33
16 0.33
17 -0.15
18 0.18
19 -0.15
2 -0.57
20 0.57
21 -0.15
22 -0.15
23 -0.15
24 0.36
25 0.3
26 0.57
27 0.12
28 -0.15
29 -0.15
3 -0.36
30 0.08
31 -0.15
32 -0.15
33 0.28
4 -0.81
45 0.27
49 0.15
5 0.03
50 0.15
51 0.15
52 0.15
58 0.37
59 0.15
6 -0.66
60 0.15
61 0.15
62 0.15
7 -0.55
8 0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 cation
1 5 cation
1 5 donor
1 7 donor
5 5 13 14 15 17 rings
6 14 17 19 21 22 23 rings
6 27 28 29 30 31 32 rings
6 4 8 9 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <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>
039B6BB300000001

> <PUBCHEM_MMFF94_ENERGY>
85.8224

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.913

> <PUBCHEM_SHAPE_FINGERPRINT>
10533779 47 14996562832997668168
10625338 86 18335989730604646136
11061554 47 18336260224458406292
11181472 205 18334296449519494802
11297750 10 17390221521742352934
11477941 20 18272641365104615725
12082328 90 18341891888217994407
12133447 93 18341625776202229844
125118 31 18408605847196654818
12522641 68 18202565103167195630
12758862 56 11386363764348054102
13150687 139 16056606486779487390
13248334 5 18120936101485358210
13673619 4 10303814280657762026
13690498 29 12463576149425023035
13726171 33 18056484951164029233
14040221 310 18058721545833741263
14512766 119 18268996376162531933
150020 25 17775566429487716888
15198563 99 15626234480786982536
15350500 55 18410575080895768790
15461852 350 18201439224333547551
15604295 49 18270676588833189424
16728433 281 17915746379897181209
16989713 51 17488730320612875135
16994733 274 18409726235990596179
1754911 235 16343990212638028714
17686467 74 18261107539283470675
20105231 36 11815894587667248029
21130935 74 18187365385510066931
21298829 104 18408889511878829197
21424621 283 18335985281229803147
23576562 1 16342840183499727345
24771293 8 18334296461439357917
3178227 256 13190342370670522746
3711267 37 18187940516570650412
3918712 181 18337947875405531553
397638 26 13479141189580456985
4073 2 18334861585216592539
4169191 19 18260825990659216047
437795 83 17918001542126615353
44280117 145 18131348653452613823
44802255 64 17775283868359197391
4516262 110 18115861903310259591
504579 68 15410891864591442302
5265222 85 18202281391071439239
54039377 194 13183015251195342373
5776283 40 18343579646803105089
5937810 71 17917721158482989481
6201320 82 18058182643492127953
6289498 60 18187925028291093128
636775 72 18408041797531775725
6673363 416 18343584079784061453
6691757 9 16515688874959309027
999808 66 11458426842515627304

> <PUBCHEM_SHAPE_MULTIPOLES>
641.59
34.95
3.53
1.2
51.89
1.88
0.3
30.03
-2.92
-5.34
-0.1
1.45
-0.22
-0.96

> <PUBCHEM_SHAPE_SELFOVERLAP>
1369.94

> <PUBCHEM_SHAPE_VOLUME>
356.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$