131750727
  -OEChem-09042101043D

 47 49  0     1  0  0  0  0  0999 V2000
    1.6854   -4.1333   -1.2890 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9776    2.6635   -3.0323 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2614    2.3886    0.9618 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4820   -1.1150    2.1991 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4628   -0.1961    2.6858 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6079    2.0464    0.2490 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1697    1.4873   -1.2785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8576   -0.0194   -0.0620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5095    1.3108   -0.1074 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9446    2.3434   -1.6451 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2212   -0.0969    0.3376 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2713    1.1704    0.2214 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6679    1.2127    0.5264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2779    2.0474   -0.4395 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6697    1.6157   -1.2880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9429   -1.0815   -0.3788 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5159    0.3555    0.5805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1211   -1.1587    0.5575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9746    1.5147    0.9258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4313   -0.8717    0.9573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8492    0.4453    1.1381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2285   -1.9593   -1.4247 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2308   -1.2346    0.3593 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4078   -0.3360    1.9197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3407   -2.9902   -1.7322 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1186   -2.2655    0.0520 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8329   -3.1433   -0.9938 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1640    0.5572   -1.8620 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0675    2.0337   -1.5977 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9977    3.2971   -1.1071 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3842    0.6150    0.5298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6449    3.0554    0.3028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1514    3.0179    0.0353 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5321    0.6766   -1.8176 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3998    1.0021    0.6107 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6662   -0.4311   -0.1678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8129   -2.1917    0.4239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3011    2.5396    1.0667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1296   -1.6866    1.1289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8714    0.6455    1.4491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1356   -1.8535   -2.0151 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4604   -0.5765    1.1938 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1803    3.1825   -3.2346 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0340    2.9108    0.6860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5620   -3.6732   -2.5470 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0302   -2.3876    0.6293 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4017   -1.5489    3.0752 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 27  1  0  0  0  0
  2 10  1  0  0  0  0
  2 43  1  0  0  0  0
  3 12  1  0  0  0  0
  3 44  1  0  0  0  0
  4 24  1  0  0  0  0
  4 47  1  0  0  0  0
  5 24  2  0  0  0  0
  6  9  1  0  0  0  0
  6 13  1  0  0  0  0
  6 32  1  0  0  0  0
  7 10  1  0  0  0  0
  7 12  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8  9  2  0  0  0  0
  8 11  1  0  0  0  0
  8 16  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 30  1  0  0  0  0
 11 13  1  0  0  0  0
 11 18  2  0  0  0  0
 12 17  1  0  0  0  0
 12 31  1  0  0  0  0
 13 19  2  0  0  0  0
 14 15  2  0  0  0  0
 14 33  1  0  0  0  0
 15 34  1  0  0  0  0
 16 22  2  0  0  0  0
 16 23  1  0  0  0  0
 17 24  1  0  0  0  0
 17 35  1  0  0  0  0
 17 36  1  0  0  0  0
 18 20  1  0  0  0  0
 18 37  1  0  0  0  0
 19 21  1  0  0  0  0
 19 38  1  0  0  0  0
 20 21  2  0  0  0  0
 20 39  1  0  0  0  0
 21 40  1  0  0  0  0
 22 25  1  0  0  0  0
 22 41  1  0  0  0  0
 23 26  2  0  0  0  0
 23 42  1  0  0  0  0
 25 27  2  0  0  0  0
 25 45  1  0  0  0  0
 26 27  1  0  0  0  0
 26 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
131750727

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
39
1 -0.19
10 0.42
12 0.28
13 -0.15
14 -0.11
15 -0.29
16 0.05
17 0.06
18 -0.15
19 -0.15
2 -0.68
20 -0.15
21 -0.15
22 -0.15
23 -0.15
24 0.66
25 -0.15
26 -0.15
27 0.19
3 -0.68
32 0.27
33 0.15
34 0.15
37 0.15
38 0.15
39 0.15
4 -0.65
40 0.15
41 0.15
42 0.15
43 0.4
44 0.4
45 0.15
46 0.15
47 0.5
5 -0.57
6 0.03
8 -0.05
9 -0.2

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 4 acceptor
1 5 acceptor
1 6 cation
1 6 donor
3 4 5 24 anion
5 6 8 9 11 13 rings
6 11 13 18 19 20 21 rings
6 16 22 23 25 26 27 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
9

> <PUBCHEM_CONFORMER_ID>
07DA5B4700000001

> <PUBCHEM_MMFF94_ENERGY>
57.0304

> <PUBCHEM_FEATURE_SELFOVERLAP>
61.046

> <PUBCHEM_SHAPE_FINGERPRINT>
12403259 327 17703779362834333408
12422481 6 18336819788868971281
12592029 89 18337972163450104961
12633257 1 17894352185263486435
12788726 201 17548707729812603279
12839892 36 18412266168481518635
12925494 130 17769376028794870737
13583140 156 17313647283743683911
14739800 52 16987446296134958497
14955137 171 18410016520203686848
15403338 16 17313372414194358619
16110190 28 18335689564884824496
17349148 13 18334016116271128073
18681886 176 18266193875320322324
19319366 153 16888372966409154580
19591789 44 17981341293736621143
1979834 28 18341337699422401979
20771845 140 17988094386870312251
21049683 271 17982466897249425686
212916 134 17989209269536797941
21792934 111 18266189332078106897
21859007 373 17460594707248166277
22149856 69 18128843918714554043
22182313 1 18119805807546059117
23366157 5 18042994020140771359
23559900 14 18124610686750990791
27425 322 16593404697625702876
4072396 5 18409735071355683749
465052 167 17821737142961751881
5265222 85 18198357328439400164
56633871 153 18263349335744362266
6287921 2 18200597969157812863
7064713 232 18272644658141426712

> <PUBCHEM_SHAPE_MULTIPOLES>
519.92
10.54
3.71
2.07
4.83
2.55
-0.03
-2.58
7.99
-1.87
-2.43
-2.96
-0.19
-1.48

> <PUBCHEM_SHAPE_SELFOVERLAP>
1122.829

> <PUBCHEM_SHAPE_VOLUME>
286

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$