42896018
  -OEChem-05052416363D

 46 47  0     1  0  0  0  0  0999 V2000
   -3.0894    1.7435   -0.0208 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5631    2.2184   -1.4299 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8381    0.2907   -1.6892 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3025   -1.5730   -1.8131 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6339    1.7882    1.3230 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6326    2.6008   -1.0568 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0926    0.1387   -0.5787 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2085   -1.8442    0.2139 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4410   -0.9229    0.2219 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4450   -2.0180    0.6350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2779   -1.4726   -0.5881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0510   -2.7758   -0.5512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5625   -1.4396    1.5089 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0119   -2.3994   -0.3232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3589    2.0897    0.0809 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2078   -1.5556    0.0113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4963    2.2818    1.1376 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9857   -1.0118   -1.0109 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5409   -1.3152    1.3443 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4297    0.0130    0.6328 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0966   -0.2275   -0.7002 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6519   -0.5310    1.6551 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8355    2.5383    0.7010 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9401    2.5323   -0.6725 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6167    0.8511    0.9687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0422   -0.4793    1.1429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9027   -2.7563    1.2412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1347   -0.0306   -1.5918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5967   -2.1051   -1.2227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7541   -3.5392   -0.2002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2800   -3.2904   -1.1324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1971   -0.7435    0.9508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2053   -2.2409    1.8893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1480   -0.9117    2.3740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2920   -1.7630    1.2231 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9179   -2.5403   -1.4054 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1384   -3.3942    0.1194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8024    2.2391    2.1748 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7378   -1.1890   -2.0539 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9480   -1.7365    2.1518 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8988   -0.3521    2.6982 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6750    2.7156    1.3607 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8280    2.6949   -1.2670 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4958    0.5120    0.4106 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4192    1.8991    0.7209 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8663    0.7952    2.0336 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  1  6  2  0  0  0  0
  1  7  1  0  0  0  0
  1 15  1  0  0  0  0
  2 15  1  0  0  0  0
  2 24  1  0  0  0  0
  3 21  1  0  0  0  0
  4 11  2  0  0  0  0
  7  9  1  0  0  0  0
  7 28  1  0  0  0  0
  8 11  1  0  0  0  0
  8 14  1  0  0  0  0
  8 35  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 26  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 27  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 16  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 17 23  1  0  0  0  0
 17 38  1  0  0  0  0
 18 21  1  0  0  0  0
 18 39  1  0  0  0  0
 19 22  2  0  0  0  0
 19 40  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 20 25  1  0  0  0  0
 22 41  1  0  0  0  0
 23 24  2  0  0  0  0
 23 42  1  0  0  0  0
 24 43  1  0  0  0  0
 25 44  1  0  0  0  0
 25 45  1  0  0  0  0
 25 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
42896018

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 1.5
11 0.57
14 0.44
15 -0.02
16 -0.14
17 -0.15
18 -0.15
19 -0.15
2 -0.08
20 -0.14
21 0.19
22 -0.15
23 -0.15
24 -0.11
25 0.14
28 0.42
3 -0.19
35 0.37
38 0.15
39 0.15
4 -0.57
40 0.15
41 0.15
42 0.15
43 0.15
5 -0.65
6 -0.65
7 -0.91
8 -0.73
9 0.42

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 donor
1 8 donor
3 10 12 13 hydrophobe
5 2 15 17 23 24 rings
6 16 18 19 20 21 22 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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>
2

> <PUBCHEM_CONFORMER_ID>
028E8A9200000001

> <PUBCHEM_MMFF94_ENERGY>
38.3254

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.614

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18341331089699711896
10670039 82 18335991917576423654
10675989 125 15603974189753343927
10759866 29 18114747019461800594
11112241 14 17058621136517125160
11578080 2 13757254903900647777
12035758 1 18262248703657538921
12422481 6 18196680491454457057
13140716 1 18411978070233065473
13224815 77 18339638941309923970
13726171 33 18337684052707575328
14081887 123 18342170012713635728
14341114 328 17895203185772581074
14787075 74 18042692869270739011
17357779 13 18270380789601605983
17492 54 18263916653642295093
20715895 44 17320123231127388445
20905425 154 18052544562243056652
21033648 29 17417805136697057627
23227448 37 18261952947075499893
23557571 272 18341910570835095574
23559900 14 18124310507007310378
3052486 1 18408882936937883808
350125 39 18409737279116541065
463206 1 18051694648687910259
469060 322 18040724679068790672
9925002 15 17555720363477337559

> <PUBCHEM_SHAPE_MULTIPOLES>
487.34
9.77
3.65
1.53
5.83
1.16
-0.02
-2.21
1.82
-3.23
-0.3
0.35
0.06
0.19

> <PUBCHEM_SHAPE_SELFOVERLAP>
987.043

> <PUBCHEM_SHAPE_VOLUME>
287.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$