60473756
  -OEChem-04192421133D

 55 56  0     1  0  0  0  0  0999 V2000
    1.3952    1.9456   -0.1868 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2720    0.8186    1.2774 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1220   -0.2903    2.0455 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1956   -0.3196   -0.5542 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7879   -2.0673    0.7119 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2002    1.7580    0.1667 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6195    2.4338    1.4820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0961    0.7137    0.3736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6979    2.8093   -0.8254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3592   -1.4549   -0.6751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4649   -2.7485    0.0829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1625    1.4400    2.5013 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6801   -2.9356    1.0202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2888   -1.6293    0.2020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6057   -2.3996   -1.6713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7113   -3.6933   -0.9133 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1025   -0.0175    0.8202 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4503    2.0668   -1.9955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7817   -3.5188   -1.7904 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9874    1.2111    0.1701 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9173   -0.7981    1.2592 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3637   -0.5543    1.0787 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1334    1.9031   -0.2215 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4555    3.1189   -2.4708 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1556    0.7043   -2.6113 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5098    0.1376    0.6870 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3948    1.3664    0.0369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0836    1.2668   -0.2611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3932    3.1833    1.2756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7700    2.9667    1.9266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4233    2.3470   -1.7798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4696    3.5601   -1.0242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8090    3.3233   -0.4427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9452   -0.2665   -1.2402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4006    0.7254    2.8250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0072    0.8793    2.0883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5146    1.9726    3.3907 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3513   -2.7609    2.0518 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0583   -3.9635    0.9810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0652   -0.9412    1.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4363   -2.2758   -2.3614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0767   -4.5691   -1.0194 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4792   -2.3959    0.0436 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4440    2.3909   -2.3202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9733   -4.2541   -2.5664 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4725   -1.5079    1.5893 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0747    2.8698   -0.7155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5741    2.8580   -2.2001 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4933    3.2151   -3.5617 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6837    4.1040   -2.0487 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1622    0.3360   -2.3302 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1824    0.7679   -3.7050 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8968   -0.0457   -2.3148 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4919   -0.2792    0.8900 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2874    1.9067   -0.2644 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 20  1  0  0  0  0
  2  8  2  0  0  0  0
  3 21  2  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  4 34  1  0  0  0  0
  5 13  1  0  0  0  0
  5 21  1  0  0  0  0
  5 43  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 28  1  0  0  0  0
  7 12  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  2  0  0  0  0
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
 11 16  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 19  1  0  0  0  0
 15 41  1  0  0  0  0
 16 19  2  0  0  0  0
 16 42  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  1  0  0  0  0
 17 22  2  0  0  0  0
 18 24  1  0  0  0  0
 18 25  1  0  0  0  0
 18 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 23  2  0  0  0  0
 22 26  1  0  0  0  0
 22 46  1  0  0  0  0
 23 27  1  0  0  0  0
 23 47  1  0  0  0  0
 24 48  1  0  0  0  0
 24 49  1  0  0  0  0
 24 50  1  0  0  0  0
 25 51  1  0  0  0  0
 25 52  1  0  0  0  0
 25 53  1  0  0  0  0
 26 27  2  0  0  0  0
 26 54  1  0  0  0  0
 27 55  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60473756

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 -0.33
10 0.12
11 -0.14
13 0.44
14 -0.15
15 -0.15
16 -0.15
17 0.09
18 0.23
19 -0.15
2 -0.57
20 0.1
21 0.54
22 -0.15
23 -0.15
26 -0.15
27 -0.15
3 -0.57
34 0.37
4 -0.55
40 0.15
41 0.15
42 0.15
43 0.37
45 0.15
46 0.15
47 0.15
5 -0.73
54 0.15
55 0.15
6 0.06
8 0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 12 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 donor
1 5 donor
1 9 hydrophobe
3 18 24 25 hydrophobe
6 10 11 14 15 16 19 rings
6 17 20 22 23 26 27 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
6

> <PUBCHEM_CONFORMER_ID>
039AC19C00000001

> <PUBCHEM_MMFF94_ENERGY>
68.3423

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.671

> <PUBCHEM_SHAPE_FINGERPRINT>
10382601 240 18116711816069522466
10708813 3 18261663891544678972
11513181 2 17913478052663387535
12422481 6 17970897878586836504
12633257 1 18340195332991066204
12788726 201 17836666475574431271
13965767 371 18265334993318567053
14068700 675 17980452857654336191
14294032 229 18130794490617249083
14363568 33 17836376947091435455
14840074 17 18187086130888340956
14955137 171 18114197310417831680
15163728 17 17846223215589071383
15420108 30 18268700620139162287
3388396 114 17474945905610423572
3493558 16 17836073851629672080
445580 8 18114471080175727916
5048184 11 18413103952964819905
5895379 119 18194406821535567940
7064713 232 18340475708266095960

> <PUBCHEM_SHAPE_MULTIPOLES>
537.8
10.01
4.55
2.27
2.8
2.64
0.66
-7.44
-4.91
-3.44
2.03
-1.11
-0.78
-3.06

> <PUBCHEM_SHAPE_SELFOVERLAP>
1099.241

> <PUBCHEM_SHAPE_VOLUME>
312.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$