72678321
  -OEChem-04242418273D

 77 82  0     1  0  0  0  0  0999 V2000
    0.1543    4.9374   -2.1403 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2880    2.9314   -0.4366 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4256    2.8395    1.4374 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7221    0.7302    1.0584 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3626   -2.9245   -0.3098 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3557    1.7195   -0.8325 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8596    3.4370   -0.1887 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2331    0.6903    0.1611 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2793   -0.2439    1.9448 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5377    0.0234   -0.6358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2873   -0.9924   -1.5364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1707   -0.6682    0.7012 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7597    0.4805   -1.3950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3868    1.2593   -0.3618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5740   -2.3438   -1.6409 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4697   -2.0494    0.5236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8798    2.5394   -0.5032 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5068    2.9328   -0.8897 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2420   -4.2521   -0.4204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8060   -5.3090   -0.7216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7292    1.4011    0.1269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8427   -5.4611    0.3870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2285   -6.7173   -0.8222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9968    2.7724    0.2052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4852   -6.8154    0.1062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4416   -7.6284   -0.6618 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5609    3.5879   -2.2684 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6896    1.8542   -0.3781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7466    0.5077    0.5298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2262    3.2863    0.6356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9806    1.0070    0.9638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2164    2.3770    1.0111 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5332    0.5129    0.6937 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6733    1.1733    0.3188 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9691   -0.3565    1.7085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3944    1.8642    1.8167 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9722    2.2132   -0.6755 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1690   -1.3157    2.4887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4304   -0.5771   -2.5426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2951   -1.1821   -1.1532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0783   -0.7986    1.3070 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4900   -0.0302    1.3008 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5167   -0.3072   -1.4315 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    0.7136   -2.4418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2083   -2.9955   -2.2516 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3741   -2.2301   -2.1813 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5830   -2.4887    1.5229 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4781   -1.9571    0.1040 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8848    3.6408   -0.1397 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0394   -4.2691   -1.1752 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7247   -4.5239    0.5286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3203   -5.0891   -1.6660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3641   -5.4784    1.3741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5839   -4.6558    0.3865 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2903   -6.8889   -1.7705 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4847   -6.9073   -0.0106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7567    4.4423   -0.2107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3836   -6.6907   -0.5094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7890   -7.3130    1.0327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1780   -8.5521   -0.1368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8400   -7.9110   -1.6431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0897    3.0852   -2.9927 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5824    3.5850   -2.6636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5867   -0.5662    0.5190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4001    4.3568    0.6820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7111    0.2587    1.2535 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5782   -0.0336    0.4378 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1992    5.3364   -3.0259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2935    2.4066    2.1274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0614    1.2795    2.6811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6819    1.2305    0.9708 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0292    2.1777   -0.9621 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3925    2.0736   -1.5926 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7807    3.2104   -0.2691 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8222   -2.1332    1.8481 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7435   -1.7533    3.3119 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2905   -0.8248    2.9203 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 27  1  0  0  0  0
  1 68  1  0  0  0  0
  2 28  2  0  0  0  0
  3 32  1  0  0  0  0
  3 36  1  0  0  0  0
  4  9  1  0  0  0  0
  4 34  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  5 19  1  0  0  0  0
  6 13  1  0  0  0  0
  6 18  1  0  0  0  0
  6 28  1  0  0  0  0
  7 17  1  0  0  0  0
  7 24  1  0  0  0  0
  7 57  1  0  0  0  0
  8 28  1  0  0  0  0
  8 33  1  0  0  0  0
  8 67  1  0  0  0  0
  9 35  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  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 16  1  0  0  0  0
 12 41  1  0  0  0  0
 12 42  1  0  0  0  0
 13 43  1  0  0  0  0
 13 44  1  0  0  0  0
 14 17  2  0  0  0  0
 14 21  1  0  0  0  0
 15 45  1  0  0  0  0
 15 46  1  0  0  0  0
 16 47  1  0  0  0  0
 16 48  1  0  0  0  0
 17 18  1  0  0  0  0
 18 27  1  0  0  0  0
 18 49  1  0  0  0  0
 19 20  1  0  0  0  0
 19 50  1  0  0  0  0
 19 51  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 20 52  1  0  0  0  0
 21 24  2  0  0  0  0
 21 29  1  0  0  0  0
 22 25  1  0  0  0  0
 22 53  1  0  0  0  0
 22 54  1  0  0  0  0
 23 26  1  0  0  0  0
 23 55  1  0  0  0  0
 23 56  1  0  0  0  0
 24 30  1  0  0  0  0
 25 26  1  0  0  0  0
 25 58  1  0  0  0  0
 25 59  1  0  0  0  0
 26 60  1  0  0  0  0
 26 61  1  0  0  0  0
 27 62  1  0  0  0  0
 27 63  1  0  0  0  0
 29 31  2  0  0  0  0
 29 64  1  0  0  0  0
 30 32  2  0  0  0  0
 30 65  1  0  0  0  0
 31 32  1  0  0  0  0
 31 66  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 34 37  1  0  0  0  0
 35 38  1  0  0  0  0
 36 69  1  0  0  0  0
 36 70  1  0  0  0  0
 36 71  1  0  0  0  0
 37 72  1  0  0  0  0
 37 73  1  0  0  0  0
 37 74  1  0  0  0  0
 38 75  1  0  0  0  0
 38 76  1  0  0  0  0
 38 77  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
72678321

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
36
1 -0.68
10 0.18
13 0.3
14 -0.18
15 0.27
16 0.27
17 -0.33
18 0.48
19 0.27
2 -0.57
24 -0.15
27 0.28
28 0.69
29 -0.15
3 -0.36
30 -0.15
31 -0.15
32 0.08
33 0.06
34 -0.04
35 0.11
36 0.28
37 0.18
38 0.18
4 -0.02
5 -0.81
57 0.27
6 -0.66
64 0.15
65 0.15
66 0.15
67 0.37
68 0.4
7 0.03
8 -0.49
9 -0.41

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
15
1 1 acceptor
1 1 donor
1 2 acceptor
1 3 acceptor
1 5 cation
1 7 cation
1 7 donor
1 8 donor
1 9 acceptor
5 20 22 23 25 26 rings
5 4 9 33 34 35 rings
5 7 14 17 21 24 rings
6 21 24 29 30 31 32 rings
6 5 10 11 12 15 16 rings
6 6 10 13 14 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
38

> <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>
0454FBB100000002

> <PUBCHEM_MMFF94_ENERGY>
91.8134

> <PUBCHEM_FEATURE_SELFOVERLAP>
76.3

> <PUBCHEM_SHAPE_FINGERPRINT>
10074138 170 18270666688220870018
11445158 3 17749398091322681821
12107183 9 17763192731872442123
12202916 173 18040719130899894953
12422481 6 18119245060779634688
12633046 712 17257917721147317647
12788726 201 17904775714371818782
131258 38 17184180086152423055
13540713 4 17685217171433038429
13692114 37 18410302402228878083
13757389 114 18339369672598886350
13835254 42 17620753220853918666
14068700 675 17687457284708386254
14395042 24 18191854833378075659
14444916 359 18268431218817160894
150020 26 17474360515053741370
15351339 4 17323211080848469554
15927050 60 17903656402760887060
15968369 26 18043831783729731247
16090146 7 18123156156888829287
16728300 4 17605260796949581832
16992752 21 17690291821458852748
18393751 57 18340202999212212905
19319366 153 18129374900429604091
21033648 29 18273491286638325568
21120745 212 18050562147326656410
21344244 78 17330817528259246034
22223350 30 18127690654336796024
22956985 138 17688601458852150358
23559900 14 17328304641688912829
255183 313 18411408501961796664
32027 91 17400647022456165777
3534868 343 17182505525463724076
4461854 278 18338817679576861051
463206 1 16965471847832754730
5171179 24 17257366345898078021
6058803 2 17901393608083761580
6679774 75 18262248698893540290
6691757 9 18195778879119142258
6703917 75 18270133314140223040
79837 15 18412822521033331619

> <PUBCHEM_SHAPE_MULTIPOLES>
733.64
12.45
10.6
1.77
6.14
28.73
-0.16
-13.98
-10.53
-10.93
3.88
0.87
-0.83
-3.3

> <PUBCHEM_SHAPE_SELFOVERLAP>
1586.896

> <PUBCHEM_SHAPE_VOLUME>
403.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$