72677078
  -OEChem-04242411303D

 66 71  0     1  0  0  0  0  0999 V2000
   -7.3759   -1.9987    1.6918 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.2217    1.8542   -1.8884 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7244   -1.3980    1.4797 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3418    6.3478    1.0928 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1570   -0.7787   -0.0517 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1980   -0.8874   -0.4246 N   0  0  2  0  0  0  0  0  0  0  0  0
    2.8269    2.7937   -0.0189 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3735   -0.8528   -0.7008 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7871   -0.2296   -0.5179 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0746   -0.8434    0.7130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5419   -0.3530   -1.2945 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9117   -1.1127   -1.1189 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2917    1.2236   -0.2676 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7299    0.4882   -0.6173 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6420    1.4716   -0.3112 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6131    2.4167    0.0778 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1658   -1.9286   -0.7563 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6072    3.3947    0.2209 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3200    0.7735   -2.0069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4578   -1.0405    0.3325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7286    2.7889    0.2994 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3179    4.7219    0.5604 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9304   -3.1862    0.0373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0296    4.1130    0.6397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0207    5.0638    0.7661 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5577   -3.3604    1.2709 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0848   -4.1772   -0.4611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7772   -1.0279   -0.6623 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3396   -4.5258    2.0060 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8666   -5.3424    0.2738 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4941   -5.5168    1.5074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3966   -1.4356    0.5191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5414   -0.7913   -1.8049 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7355    7.2749    1.2073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7802   -1.6068    0.5580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9252   -0.9624   -1.7661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5446   -1.3703   -0.5846 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0482   -0.2339    1.6212 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3526   -1.8696    0.9724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5771   -1.1331   -2.0621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9586    0.5708   -1.7039 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5823   -2.1515   -1.0489 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0218   -0.8985   -2.1908 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5150    0.6356    0.1379 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7208    3.2640    0.0212 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1857   -1.5912   -0.5246 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1730   -2.1592   -1.8303 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5483    1.0273   -2.7424 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8982   -0.0688   -2.3951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5348    2.0675    0.2110 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1465    5.4134    0.6489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0024   -0.5560   -1.5990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0668    4.3942    0.8057 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5805    2.0297   -2.7749 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2170   -2.5952    1.6721 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6089   -4.0741   -1.4323 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8279   -4.6614    2.9666 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2133   -6.1169   -0.1172 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3252   -6.4247    2.0790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8759   -1.6383    1.4439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0713   -0.4728   -2.7318 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3002    8.2443    1.4715 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2554    7.4094    0.2526 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4188    7.0015    2.0186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5206   -0.7782   -2.6555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6219   -1.5037   -0.5540 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 35  1  0  0  0  0
  2 19  1  0  0  0  0
  2 54  1  0  0  0  0
  3 20  2  0  0  0  0
  4 25  1  0  0  0  0
  4 34  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 20  1  0  0  0  0
  6 12  1  0  0  0  0
  6 14  1  0  0  0  0
  6 17  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 45  1  0  0  0  0
  8 20  1  0  0  0  0
  8 28  1  0  0  0  0
  8 52  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 38  1  0  0  0  0
 10 39  1  0  0  0  0
 11 40  1  0  0  0  0
 11 41  1  0  0  0  0
 12 42  1  0  0  0  0
 12 43  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 14 15  1  0  0  0  0
 14 19  1  0  0  0  0
 14 44  1  0  0  0  0
 16 18  2  0  0  0  0
 16 21  1  0  0  0  0
 17 23  1  0  0  0  0
 17 46  1  0  0  0  0
 17 47  1  0  0  0  0
 18 22  1  0  0  0  0
 19 48  1  0  0  0  0
 19 49  1  0  0  0  0
 21 24  2  0  0  0  0
 21 50  1  0  0  0  0
 22 25  2  0  0  0  0
 22 51  1  0  0  0  0
 23 26  2  0  0  0  0
 23 27  1  0  0  0  0
 24 25  1  0  0  0  0
 24 53  1  0  0  0  0
 26 29  1  0  0  0  0
 26 55  1  0  0  0  0
 27 30  2  0  0  0  0
 27 56  1  0  0  0  0
 28 32  2  0  0  0  0
 28 33  1  0  0  0  0
 29 31  2  0  0  0  0
 29 57  1  0  0  0  0
 30 31  1  0  0  0  0
 30 58  1  0  0  0  0
 31 59  1  0  0  0  0
 32 35  1  0  0  0  0
 32 60  1  0  0  0  0
 33 36  2  0  0  0  0
 33 61  1  0  0  0  0
 34 62  1  0  0  0  0
 34 63  1  0  0  0  0
 34 64  1  0  0  0  0
 35 37  2  0  0  0  0
 36 37  1  0  0  0  0
 36 65  1  0  0  0  0
 37 66  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
72677078

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
109
143
106
169
74
83
93
20
171
27
151
62
162
52
36
110
61
78
56
98
173
154
85
121
8
148
172
182
150
82
19
139
166
159
4
167
129
23
47
123
25
104
126
141
89
130
66
91
107
155
113
43
142
46
175
119
51
152
146
34
114
120
39
138
163
117
181
76
180
176
77
37
42
58
18
33
132
22
71
158
5
99
145
44
28
147
86
177
17
72
53
100
95
45
26
160
57
112
156
32
170
140
168
103
40
125
101
87
50
127
137
131
144
118
35
161
65
128
38
136
96
13
48
30
105
133
88
111
108
80
9
14
97
92
70
3
15
21
16
24
149
55
10
178
29
84
6
11
153
179
115
164
69
157
54
122
59
73
68
1
116
64
31
90
49
102
63
94
60
67
81
41
12
124
174
135
79
165
75
7
134

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
51
1 -0.19
10 0.22
11 0.22
12 0.27
13 -0.16
14 0.45
15 -0.33
17 0.41
18 -0.15
19 0.28
2 -0.68
20 0.69
21 -0.15
22 -0.15
23 -0.14
24 -0.15
25 0.08
26 -0.15
27 -0.15
28 0.12
29 -0.15
3 -0.57
30 -0.15
31 -0.15
32 -0.15
33 -0.15
34 0.28
35 0.19
36 -0.15
37 -0.15
4 -0.36
45 0.27
5 -0.51
50 0.15
51 0.15
52 0.37
53 0.15
54 0.4
55 0.15
56 0.15
57 0.15
58 0.15
59 0.15
6 -0.81
60 0.15
61 0.15
65 0.15
66 0.15
7 0.03
8 -0.55
9 0.16

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
14
1 2 acceptor
1 2 donor
1 3 acceptor
1 4 acceptor
1 6 cation
1 7 cation
1 7 donor
1 8 donor
4 5 9 10 11 rings
5 7 13 15 16 18 rings
6 16 18 21 22 24 25 rings
6 23 26 27 29 30 31 rings
6 28 32 33 35 36 37 rings
6 6 9 12 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
37

> <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>
0454F6D600000002

> <PUBCHEM_MMFF94_ENERGY>
110.8877

> <PUBCHEM_FEATURE_SELFOVERLAP>
71.23

> <PUBCHEM_SHAPE_FINGERPRINT>
10074138 170 17402594269621313634
10675989 125 18268995469560298900
11093857 51 17753341055941792565
11720765 8 18339630201278609297
13540713 5 17901399900896353486
13636023 51 17385443262892232558
13692114 37 17261304800701229581
13782708 43 17894911815872579291
13835254 42 18268421335654132674
14150023 79 18122900090801010884
14400156 413 18260256465275077925
14415360 78 17834388295650374668
14675020 138 18267857458309275570
15351339 4 18041551430499079267
15439362 3 17550954023806022132
15484559 13 18126856117064509396
15629462 23 17837752449512854477
19301679 30 18266728104785113970
19302320 297 18128280964508493417
19311894 1 18123748648218272809
19319366 153 18263647423833532646
21344244 78 18338217285871634570
21703447 108 18341324505910713626
22033318 11 17914083974487188315
22223350 30 17912071755864468608
23845131 108 17546161269382489057
3534868 343 18336838498163393934
3882209 13 18191288395721019986
6058803 2 17902811673736493788
6697151 62 18339059542043644687

> <PUBCHEM_SHAPE_MULTIPOLES>
716.64
14.35
9.9
1.6
29.83
14.4
0.15
-22.32
1.85
-9.01
-6.34
-0.24
-0.59
-2.96

> <PUBCHEM_SHAPE_SELFOVERLAP>
1581.678

> <PUBCHEM_SHAPE_VOLUME>
388.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$