146153081
  -OEChem-06142410183D

 42 44  0     0  0  0  0  0  0999 V2000
   -3.1688    1.3278   -0.7225 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0763    1.6593    1.1419 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5947   -1.8562    0.3139 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0680   -1.2166   -0.6135 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8281    1.4979   -0.3754 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2281   -1.1744   -0.0754 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0540   -1.2102    0.4444 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3684   -0.9976    0.6276 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0027   -0.4618    0.2101 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4415    0.5067    1.1969 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3577   -0.1668   -0.3556 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8963    1.7757    0.5458 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4746   -0.5680    0.6064 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4893    1.4618    0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4163    1.1376   -1.1706 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7975   -0.3009    0.0264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6945    0.4524   -0.7657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9221   -0.8555   -0.3922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9730   -0.1002   -0.2135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9051   -1.9234   -0.3042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3678   -0.1031    0.0397 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8805   -0.0835   -0.4439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2979    0.9038   -0.0479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5113    0.2955    0.3253 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6377    0.0291    1.7732 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2098    0.7852    1.9269 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4413    0.8984   -0.6027 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4897   -0.7010   -1.3066 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6779    2.2975   -0.0151 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5311    2.4572    1.3219 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3931   -1.6336    0.8518 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3765   -0.0221    1.5515 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0767    1.3216   -1.3444 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1133    0.4872   -1.8780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6206    2.0772   -1.6980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1457   -1.6722    0.4431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4083   -2.0657   -1.2691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3573   -2.8777   -0.0159 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8410    0.1094   -0.8613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1431    1.9334   -0.3371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6928   -2.1407    0.6151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4937    0.7408    0.3895 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 19  1  0  0  0  0
  2 14  2  0  0  0  0
  3  4  2  0  0  0  0
  3  9  1  0  0  0  0
  4  9  1  0  0  0  0
  5 12  1  0  0  0  0
  5 14  1  0  0  0  0
  5 33  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  2  0  0  0  0
  7  8  1  0  0  0  0
  7 21  1  0  0  0  0
  7 41  1  0  0  0  0
  8 24  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 13  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 16  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 15  1  0  0  0  0
 15 17  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 16 22  3  0  0  0  0
 17 18  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 36  1  0  0  0  0
 20 37  1  0  0  0  0
 20 38  1  0  0  0  0
 21 23  2  0  0  0  0
 22 39  1  0  0  0  0
 23 24  1  0  0  0  0
 23 40  1  0  0  0  0
 24 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146153081

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.08
10 0.09
11 0.09
12 0.3
13 0.2
14 0.57
15 0.24
16 -0.2
17 -0.14
18 0.05
19 0.38
2 -0.57
20 0.18
21 -0.15
22 -0.18
23 -0.15
24 0.14
3 -0.21
33 0.37
39 0.18
4 -0.21
40 0.15
41 0.27
42 0.15
5 -0.73
6 -0.57
7 0.3
8 -0.71
9 0.23

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 2 acceptor
1 22 hydrophobe
1 5 donor
1 6 acceptor
1 7 donor
1 8 acceptor
5 1 6 17 18 19 rings
5 7 8 21 23 24 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
08B61E7900000001

> <PUBCHEM_MMFF94_ENERGY>
18.6406

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.596

> <PUBCHEM_SHAPE_FINGERPRINT>
10299344 5 18259424126366474396
10674148 151 18409164416299343544
10883706 142 15554734383006638007
12516196 113 18130786759116693496
12592606 108 18272085028620134079
12838862 33 18341313544969421198
13402501 40 18410011022519395502
13533116 47 18201719574155180377
13673619 4 18334573551175772892
13685833 64 18409166610547589696
13914758 101 13614250264911596534
13968360 50 11746928781292878904
14123256 10 11025796496439751167
14251764 18 18410855455833220490
14617045 38 18409448077108737830
15131766 46 13971957776628621306
15183329 4 18408321069353320081
15840311 113 12103839074080410754
15849732 13 17704071797976557775
18006028 8 17917711301253261880
1813 80 17095520703979899597
18608769 82 18333732446207660523
21049683 271 18333452062997168924
21150785 3 15285358418382062268
21267235 1 18411702080366993164
21279426 13 18195808466943297797
21344244 246 14346341348268203528
21521721 280 17917141798086770528
21774942 28 16629693817424564721
21792961 116 18338509738974073060
22224240 67 16630802214827453126
23559900 14 18269828886241435576
3004659 81 18260827115888322288
3178227 256 18201995535200699090
335352 9 18412542132445450735
345986 75 18058439924674609875
350125 39 18410012109662904277
4093350 32 16917347074483007744
4325135 7 8502655900770192641
5207 217 8070027774612368033
6081469 158 13758079576001605602

> <PUBCHEM_SHAPE_MULTIPOLES>
462
23.01
1.73
0.92
11.81
0.01
-0.03
4.72
-2.18
-0.25
-0.03
0.18
-0.18
0.52

> <PUBCHEM_SHAPE_SELFOVERLAP>
953.862

> <PUBCHEM_SHAPE_VOLUME>
266.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
