60515838
  -OEChem-04252411133D

 70 73  0     1  0  0  0  0  0999 V2000
   -0.3456    2.8983   -2.6345 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.6232    2.6024   -0.9025 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2759    1.1128    2.6838 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5206    1.1400    1.0445 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7462   -3.7810   -0.1517 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5221    2.4080    1.1294 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4408    3.2431   -0.1963 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8196   -3.0845   -1.9636 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4001   -5.0084   -0.4024 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5847   -4.4055   -1.8017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6436   -3.2603   -1.5226 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0915   -5.0927   -0.0376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5034   -1.9379   -1.2116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0536   -6.3878   -0.3219 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1478   -3.8720    0.2573 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7151   -2.5250    0.6184 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1303   -1.7721    1.6366 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8263   -2.0305   -0.0645 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6567   -0.5246    1.9720 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3526   -0.7828    0.2708 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7678   -0.0300    1.2891 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3303    1.3036    1.6489 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7514    2.9564   -0.1130 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7684    4.0755   -0.3981 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4862    3.5976   -1.0266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5767    2.8587   -0.9346 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2484    3.4774   -2.3798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8507    2.4145   -0.4205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9552    1.9720    0.8981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9771    2.4280   -1.2431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1862    1.5430    1.3943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3127    1.5564    0.5718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2081    1.9988   -0.7469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0572   -0.2769    2.9197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6215    1.1855    0.1387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8252   -2.8198   -3.0290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9027   -4.3630    0.3299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6507   -4.2562   -2.0123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2153   -5.1161   -2.5534 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1498   -3.9347   -2.2271 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1408   -2.2862   -1.6059 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1695   -5.4521    0.9965 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5952   -5.8316   -0.6757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9801   -0.9933   -1.3966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5372   -1.8150   -1.5516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5223   -2.0988   -0.1294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9538   -6.8061    0.6852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1219   -6.3248   -0.5543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5940   -7.0890   -1.0267 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7565   -4.3723   -0.5078 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2428   -4.4897    1.1615 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2670   -2.1460    2.1808 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2913   -2.6054   -0.8607 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1924    0.0528    2.7672 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2174   -0.4092   -0.2709 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3697    1.4165    2.7384 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3575    1.4120    1.2811 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7570    2.7472    1.7052 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2635    4.7935   -1.0635 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5431    4.6223    0.5258 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9108    3.6938   -3.2060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0858    1.9520    1.5519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9692    2.7849   -2.2685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0412    2.0418   -1.4400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1678   -0.4643    3.9912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0447   -0.5624    2.6167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7944   -0.8802    2.3805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4995    0.8183    0.6803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4707    0.5145   -0.7139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8462    2.2115   -0.1722 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 26  1  0  0  0  0
  1 27  1  0  0  0  0
  2 23  2  0  0  0  0
  3 31  1  0  0  0  0
  3 34  1  0  0  0  0
  4 32  1  0  0  0  0
  4 35  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 15  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  6 58  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  2  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 13  1  0  0  0  0
  8 36  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
  9 14  1  0  0  0  0
  9 37  1  0  0  0  0
 10 38  1  0  0  0  0
 10 39  1  0  0  0  0
 11 40  1  0  0  0  0
 11 41  1  0  0  0  0
 12 42  1  0  0  0  0
 12 43  1  0  0  0  0
 13 44  1  0  0  0  0
 13 45  1  0  0  0  0
 13 46  1  0  0  0  0
 14 47  1  0  0  0  0
 14 48  1  0  0  0  0
 14 49  1  0  0  0  0
 15 16  1  0  0  0  0
 15 50  1  0  0  0  0
 15 51  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 52  1  0  0  0  0
 18 20  2  0  0  0  0
 18 53  1  0  0  0  0
 19 21  2  0  0  0  0
 19 54  1  0  0  0  0
 20 21  1  0  0  0  0
 20 55  1  0  0  0  0
 21 22  1  0  0  0  0
 22 56  1  0  0  0  0
 22 57  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 59  1  0  0  0  0
 24 60  1  0  0  0  0
 25 27  2  0  0  0  0
 26 28  1  0  0  0  0
 27 61  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 62  1  0  0  0  0
 30 33  2  0  0  0  0
 30 63  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 64  1  0  0  0  0
 34 65  1  0  0  0  0
 34 66  1  0  0  0  0
 34 67  1  0  0  0  0
 35 68  1  0  0  0  0
 35 69  1  0  0  0  0
 35 70  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60515838

> <PUBCHEM_CONFORMER_RMSD>
1.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
39
1 -0.08
11 0.27
12 0.27
15 0.41
16 -0.14
17 -0.15
18 -0.15
19 -0.15
2 -0.57
20 -0.15
21 -0.14
22 0.44
23 0.57
24 0.24
25 0.05
26 0.33
27 -0.11
28 0.05
29 -0.15
3 -0.36
30 -0.15
31 0.08
32 0.08
33 -0.15
34 0.28
35 0.28
4 -0.36
5 -0.81
52 0.15
53 0.15
54 0.15
55 0.15
58 0.37
6 -0.73
61 0.15
62 0.15
63 0.15
64 0.15
7 -0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11.2

> <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 25 26 27 rings
6 16 17 18 19 20 21 rings
6 28 29 30 31 32 33 rings
6 5 8 9 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
35

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
039B65FE00000001

> <PUBCHEM_MMFF94_ENERGY>
91.3821

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.752

> <PUBCHEM_SHAPE_FINGERPRINT>
10190206 1 16602117352572381252
10439779 11 15025259468524542336
10581848 31 17765119025036508047
10838868 158 16967455885772435682
12156800 1 16982128224131030875
12202916 173 16674105152905405424
12786520 15 16833494722201651051
12788726 201 17403458967045093436
13383661 66 17197708005101822214
1361 2 18267005207500570869
14114206 34 16243252162474344493
14725015 67 15312929364249925900
15264996 142 18334861670503957466
15264996 163 17686906433166479285
15264996 74 18055910137197022030
15351339 4 17110136765023890171
15399243 27 17613718116232288691
161222 10 18192440886023632684
19315092 285 15179719360120628244
20501277 246 17760406247574443187
20737093 15 18121747705049602095
20764821 26 18195221361946006878
4015057 19 16537897562193376949
404807 14 17115228063044972929
463206 1 16750708660445702606
469060 322 17906979960513026103
50150288 127 17559676337599385853
508180 173 15668733221205255408
5309563 4 18050285864880913116
54324442 115 15745569623437173359
66674814 147 17760316232895148157
86090 222 18199478662109931878

> <PUBCHEM_SHAPE_MULTIPOLES>
691.58
9.51
9.23
2.39
10.02
9.98
0.39
-2.82
4.74
-6.07
-5.07
1.14
-0.5
0.99

> <PUBCHEM_SHAPE_SELFOVERLAP>
1451.607

> <PUBCHEM_SHAPE_VOLUME>
394.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$