71245
  -OEChem-04242418133D

 56 58  0     0  0  0  0  0  0999 V2000
    0.9176   -2.3385   -0.1734 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9915    1.5031   -0.5372 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7706    2.3322   -0.4487 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2040   -3.2627    0.6238 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0080   -3.4225   -0.3298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9647   -1.9614    0.3067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6850   -3.3391    2.0798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1541   -4.4653    0.4213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4666   -1.7960   -0.9583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1039   -1.0320    1.3047 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0258   -2.4594   -1.0535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1561   -0.6179   -1.2455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7936    0.1460    1.0175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3197    0.3530   -0.2576 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9468   -1.2935   -0.8444 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4212   -0.0105   -0.7427 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3176   -1.5072   -0.7546 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2777    1.0732   -0.5486 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1742   -0.4236   -0.5605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9340    1.9785   -1.8812 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6541    0.8666   -0.4574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0571    3.4873   -1.8763 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6580    2.5163    0.3550 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6243    1.9246    1.6048 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6087    3.2862   -0.1132 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5031    2.1093    2.4140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5124    3.4710    0.6959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5651    2.8824    1.9595 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5334   -4.3601   -0.1039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3119   -3.4768   -1.3774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5040   -3.3133    2.8085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467   -4.2801    2.2486 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0176   -2.5314    2.3155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0497   -4.3714    1.0471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6600   -5.4070    0.6883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4876   -4.5650   -0.6174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3583   -2.5399   -1.7398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7186   -1.1399    2.3102 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6839   -2.4619   -2.0955 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5448   -3.4037   -0.8497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5735   -0.5082   -2.2420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9264    0.8952    1.7928 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3496    0.1411   -0.8479 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7356   -2.5068   -0.8347 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2460   -0.5842   -0.4898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7595    1.5409   -2.4534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9798    1.7285   -2.3620 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3262    1.7068   -0.3060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0310    3.8853   -2.8946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9939    3.7960   -1.4008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2443    3.9402   -1.3001 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4523    1.3374    1.9908 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6480    3.7444   -1.0967 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4634    1.6547    3.3995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3432    4.0747    0.3438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4370    3.0285    2.5904 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 11  1  0  0  0  0
  2 14  1  0  0  0  0
  2 20  1  0  0  0  0
  3 18  1  0  0  0  0
  3 23  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5 29  1  0  0  0  0
  5 30  1  0  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 31  1  0  0  0  0
  7 32  1  0  0  0  0
  7 33  1  0  0  0  0
  8 34  1  0  0  0  0
  8 35  1  0  0  0  0
  8 36  1  0  0  0  0
  9 12  1  0  0  0  0
  9 37  1  0  0  0  0
 10 13  2  0  0  0  0
 10 38  1  0  0  0  0
 11 15  1  0  0  0  0
 11 39  1  0  0  0  0
 11 40  1  0  0  0  0
 12 14  2  0  0  0  0
 12 41  1  0  0  0  0
 13 14  1  0  0  0  0
 13 42  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 43  1  0  0  0  0
 17 19  2  0  0  0  0
 17 44  1  0  0  0  0
 18 21  2  0  0  0  0
 19 21  1  0  0  0  0
 19 45  1  0  0  0  0
 20 22  1  0  0  0  0
 20 46  1  0  0  0  0
 20 47  1  0  0  0  0
 21 48  1  0  0  0  0
 22 49  1  0  0  0  0
 22 50  1  0  0  0  0
 22 51  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 52  1  0  0  0  0
 25 27  2  0  0  0  0
 25 53  1  0  0  0  0
 26 28  2  0  0  0  0
 26 54  1  0  0  0  0
 27 28  1  0  0  0  0
 27 55  1  0  0  0  0
 28 56  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71245

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
38
1 -0.56
10 -0.15
11 0.42
12 -0.15
13 -0.15
14 0.08
15 -0.14
16 -0.15
17 -0.15
18 0.08
19 -0.15
2 -0.36
20 0.28
21 -0.15
23 0.08
24 -0.15
25 -0.15
26 -0.15
27 -0.15
28 -0.15
3 -0.17
37 0.15
38 0.15
4 0.14
41 0.15
42 0.15
43 0.15
44 0.15
45 0.15
48 0.15
5 0.28
52 0.15
53 0.15
54 0.15
55 0.15
56 0.15
6 -0.14
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 acceptor
1 3 acceptor
3 4 7 8 hydrophobe
6 15 16 17 18 19 21 rings
6 23 24 25 26 27 28 rings
6 6 9 10 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0001164D00000001

> <PUBCHEM_MMFF94_ENERGY>
101.3821

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.522

> <PUBCHEM_SHAPE_FINGERPRINT>
10675989 125 18049715222404389492
107951 10 17386010520765969033
12156800 1 17838018574049732314
12403259 226 17980485886047969246
12539773 59 17202223823340657867
12553582 1 18200615656091392664
12769317 202 18192138301176835503
12788726 201 18199472065351154650
13122387 1 18270693076784480690
13402501 40 18339646740722626663
1361 2 16252222017073173491
14251757 17 18335980857439926861
14931854 50 18197211438937058789
15210252 30 16100197355196617021
15322687 12 18264198128582127789
17093844 170 18340197506318403568
17138139 8 17842535384564391068
19930381 70 17262443306142206091
20764821 26 17981613976255763874
20775438 99 17194846362396604967
23536364 44 17765470847256010668
23559900 14 17979631561202044919
238 59 17626373881071240430
3027735 51 18125726673166490969
3298306 158 18263073332624142533
35225 105 17101669275828170423
3524813 1 18333735719019998703
354706 35 18194945547198603340
508706 21 18337382867666377079
513532 50 17412982631996498701
7226269 152 18410853236142555442

> <PUBCHEM_SHAPE_MULTIPOLES>
558.62
8.06
5.96
1.87
4.45
1.44
-0.66
-1.85
4.66
-3.36
-1.07
-1.12
-0.94
2.47

> <PUBCHEM_SHAPE_SELFOVERLAP>
1191.853

> <PUBCHEM_SHAPE_VOLUME>
311.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$