60392808
  -OEChem-04252412523D

 48 49  0     0  0  0  0  0  0999 V2000
   -2.7108    1.9668    0.6768 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3637   -0.9845   -1.6564 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2372   -2.6276   -0.3014 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6479    3.7904    0.0893 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4224   -0.8097    1.8706 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9948    0.6783   -0.9373 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3459    1.5303   -0.4729 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5626    1.6192    0.6262 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2934   -0.5258    0.4603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9911   -0.3748   -0.0974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0195   -1.8181    0.5392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8017    0.6694    0.9190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5537    0.9304   -0.0438 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4071    3.0912   -0.9630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6178   -2.2391   -0.8038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1086    0.9391    1.5597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1937   -1.4360   -0.6605 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0162    2.8714   -0.3784 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5286    2.9386    0.0552 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4809   -1.9477   -2.2956 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3046    0.5819    0.0741 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2132   -0.7283    0.7683 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3094   -1.2515   -3.3542 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8001   -1.9439    0.5038 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3402   -2.8291    1.5078 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5052   -2.0912    2.3144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3631   -2.6100    0.9155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8341   -1.7577    1.2713 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3186    0.8802   -0.8857 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.1050   -1.3804 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5621    2.4071   -1.8067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3202   -1.4844   -1.1738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1599   -3.1837   -0.6945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8440   -2.3796   -1.5651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1509    0.4705    2.5486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3043    2.0087    1.6907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9250    0.5319    0.9536 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3854    3.6396    0.8844 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4930    3.1576   -0.4151 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0078    1.4424    1.4589 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1388   -2.4051   -1.5490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1388   -2.7235   -2.7582 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9716   -1.9588   -3.8609 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9155   -0.4566   -2.9071 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6623   -0.7760   -4.0987 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4743   -2.1692   -0.3103 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5858   -3.8743    1.6281 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9239   -2.3187    3.1960 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 13  1  0  0  0  0
  2 17  1  0  0  0  0
  2 20  1  0  0  0  0
  3 17  2  0  0  0  0
  4 18  2  0  0  0  0
  5 22  1  0  0  0  0
  5 26  1  0  0  0  0
  6 21  2  0  0  0  0
  7 13  1  0  0  0  0
  7 18  1  0  0  0  0
  7 29  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  1  0  0  0  0
  8 40  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  2  0  0  0  0
 10 13  2  0  0  0  0
 10 17  1  0  0  0  0
 11 15  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 16  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 19 38  1  0  0  0  0
 19 39  1  0  0  0  0
 20 23  1  0  0  0  0
 20 41  1  0  0  0  0
 20 42  1  0  0  0  0
 21 22  1  0  0  0  0
 22 24  2  0  0  0  0
 23 43  1  0  0  0  0
 23 44  1  0  0  0  0
 23 45  1  0  0  0  0
 24 25  1  0  0  0  0
 24 46  1  0  0  0  0
 25 26  2  0  0  0  0
 25 47  1  0  0  0  0
 26 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60392808

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.08
10 -0.09
11 0.18
12 -0.14
13 0.1
14 0.06
16 0.18
17 0.81
18 0.57
19 0.3
2 -0.43
20 0.28
21 0.71
22 0.05
24 -0.15
25 -0.15
26 -0.01
29 0.37
3 -0.57
4 -0.57
40 0.37
46 0.15
47 0.15
48 0.15
5 -0.28
6 -0.57
7 -0.49
8 -0.73
9 -0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 15 hydrophobe
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 donor
1 8 donor
5 1 9 10 12 13 rings
5 5 22 24 25 26 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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>
14

> <PUBCHEM_CONFORMER_ID>
0399856800000001

> <PUBCHEM_MMFF94_ENERGY>
35.4045

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.672

> <PUBCHEM_SHAPE_FINGERPRINT>
11578080 2 17458613506545812909
12553582 1 18335412453104490152
12633257 1 18339923688877855435
13583140 156 18115302422994386623
13726171 33 17981631290108399188
13965767 371 18059844074396256968
15403338 16 17968653801161422091
16110190 28 18341044134761495874
17349148 13 18131062762747966511
19930381 70 18260540143200596379
20775530 9 17750509581724372314
23559900 14 17845111609301351989
23598288 3 18120914145616412418
35225 105 16885239976808528358
484985 159 16670178792672507914
56633871 153 18195805172403052219
6786 2 14789368413928263884
6823239 73 17915483630454673398
7097593 13 18335982068535892457

> <PUBCHEM_SHAPE_MULTIPOLES>
499.61
8.46
4.17
2.12
4.37
2.39
1.22
-3.06
-3.8
-1.25
0.16
-1.39
-1.68
-1.99

> <PUBCHEM_SHAPE_SELFOVERLAP>
1027.016

> <PUBCHEM_SHAPE_VOLUME>
289.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$