60464766
  -OEChem-04242418263D

 70 73  0     1  0  0  0  0  0999 V2000
   -2.9693   -2.7346   -1.9298 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0613   -3.9022   -1.1650 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3342    2.2762    1.9198 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8531    2.5365    0.7738 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3269    1.1638   -0.8010 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8576   -2.4853    0.6599 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6242   -2.2930    0.2331 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0704    1.2596   -3.2799 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5161    2.9540   -2.0490 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6346    2.6873   -3.2769 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4074    0.9473   -1.9274 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7825    2.5612   -0.7557 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6860    0.7939    0.4609 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1445    0.2266   -3.6355 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9423    4.4211   -2.0028 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6964    0.4632    1.5271 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3739   -0.7561    1.5202 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9506    1.3968    2.5317 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1181   -1.7713    0.4551 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3055   -1.0419    2.5183 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8822    1.1111    3.5298 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5594   -0.1084    3.5231 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4470   -3.4952   -0.1823 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1134   -4.0625    0.2650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0681   -3.3947   -0.3874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6611   -3.7837   -1.5701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6333   -1.8622   -0.4907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4613   -0.7258   -0.1622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9976    0.2409    0.7300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7255   -0.5952   -0.7370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7978    1.3386    1.0471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0620    1.4692    0.4722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5258    0.5023   -0.4198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0317    2.0680    2.4627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1311    2.5944    0.1429 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2985    1.2032   -4.0584 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4285    2.3489   -2.1303 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2004    2.8749   -4.1976 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7936    3.3938   -3.2788 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5093    1.5693   -1.8111 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0707   -0.0975   -1.9408 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4824    2.7069    0.0750 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9353    3.2405   -0.5877 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0228   -0.0698    0.3344 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0106    1.5892    0.8059 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7058   -0.7753   -3.6966 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5901    0.4536   -4.6098 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9507    0.1905   -2.8966 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6000    4.6073   -1.1472 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4887    4.6949   -2.9114 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0762    5.0858   -1.9147 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4308    2.3510    2.5511 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1199   -1.3387   -0.5499 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9125   -2.5284    0.4411 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8402   -1.9880    2.5288 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0802    1.8378    4.3122 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2843   -0.3309    4.3006 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2734   -2.2179    1.4473 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0164   -3.9946    1.3554 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1122   -5.1336    0.0274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3992   -4.6055   -2.2213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0056    0.0995    1.1467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1559   -1.3247   -1.4164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4983    0.5360   -0.8990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8268    2.9056    3.1378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2626    2.0944    1.6838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9853    1.1557    3.0671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6232    3.5069    0.4954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7673    1.7545    0.4422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0406    2.6824   -0.9451 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 13  1  0  0  0  0
  6 19  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 27  2  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 14  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 15  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 16  1  0  0  0  0
 13 44  1  0  0  0  0
 13 45  1  0  0  0  0
 14 46  1  0  0  0  0
 14 47  1  0  0  0  0
 14 48  1  0  0  0  0
 15 49  1  0  0  0  0
 15 50  1  0  0  0  0
 15 51  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 17 20  2  0  0  0  0
 18 21  1  0  0  0  0
 18 52  1  0  0  0  0
 19 53  1  0  0  0  0
 19 54  1  0  0  0  0
 20 22  1  0  0  0  0
 20 55  1  0  0  0  0
 21 22  2  0  0  0  0
 21 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 26  2  0  0  0  0
 26 61  1  0  0  0  0
 27 28  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>
60464766

> <PUBCHEM_CONFORMER_RMSD>
1.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
39
1 -0.08
11 0.27
12 0.27
13 0.41
16 -0.14
17 -0.14
18 -0.15
19 0.44
2 -0.57
20 -0.15
21 -0.15
22 -0.15
23 0.57
24 0.24
25 0.05
26 -0.11
27 0.33
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
55 0.15
56 0.15
57 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 20 21 22 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>
039A9E7E00000001

> <PUBCHEM_MMFF94_ENERGY>
93.5016

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.752

> <PUBCHEM_SHAPE_FINGERPRINT>
10764073 3 18058146377352321258
11049842 53 18341055202692329118
11093857 51 18269009608302448774
11513181 2 17345176818999863311
11763715 3 16827815195274489410
12422481 6 17970326162199007707
12608794 3 17823117008965110327
12655364 131 16739139470920067376
12788726 201 17907300201891482607
13965767 371 18193530342911623778
15781502 589 18041000614192831253
16067690 210 17190376933676194644
16114785 44 16194752524917339522
19309040 13 17386867156220064629
20764821 26 18056462083903329939
21133410 90 16255833839903778286
21792965 11 17182767205116119757
21796203 349 17313651686559819136
23559900 14 17631748092440258381
245318 6 18410015425234848701
24941158 1 15864625184858221680
474144 1 18044646735903272416
513202 73 17245795219120055138
513532 50 17489586710387625254
550186 7 17342928558660436848
550186 83 17606391060753888314
5951187 136 16988001570765452537
9849439 229 18412262870046842573

> <PUBCHEM_SHAPE_MULTIPOLES>
691.58
12.21
5.51
3.9
16.12
2.7
-0.21
-10.3
4.01
-0.15
-2.85
-6.96
-2.35
-5.38

> <PUBCHEM_SHAPE_SELFOVERLAP>
1453.439

> <PUBCHEM_SHAPE_VOLUME>
393.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$