24793037
  -OEChem-05072412093D

 55 59  0     0  0  0  0  0  0999 V2000
    6.9779    0.5035   -0.3237 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9917   -0.7706    0.3591 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7267    1.4317    0.0405 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6598    0.0543   -0.3483 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3621    2.6886    0.3462 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0682   -0.9754   -1.0769 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3194   -1.6883   -0.8124 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6521    0.3818   -0.1660 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2313   -2.4841    0.0750 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7591   -2.7743    0.0584 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3286   -0.3809    1.1281 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3634    0.9732   -0.7583 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2167   -1.4081    0.8997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7139   -0.1025   -0.9196 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0330   -0.2597   -0.4695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0612   -1.7557    0.1993 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0765    1.2555   -0.0481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4164   -1.1044    0.1202 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6333    2.4827    0.2178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2153   -0.5587    1.0984 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5310    3.3258    0.4533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3996   -0.0787    0.4725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2819   -0.3524   -0.8919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8983   -0.4855    2.5401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5641    0.5643    0.9371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2744   -0.0139   -1.8185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5653    0.9086    0.0217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4205    0.6231   -1.3344 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3864   -1.8894   -1.8768 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0691   -0.3088   -0.9090 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8919   -3.2026   -0.3946 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6397   -2.0137    0.9611 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1886   -2.5053    0.9390 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4299   -3.6867   -0.4239 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0252    0.3257    1.9120 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2266   -0.8898    1.4984 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5740    1.4321   -1.7321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0293    1.7696   -0.1126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0087   -1.8778    1.8650 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5760   -2.1983    0.2274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3950   -0.8271   -1.6805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6118    0.3956   -1.3018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8880   -2.4063   -0.6683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0922   -2.4225    1.0722 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0198   -0.7200   -0.4998 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6807    2.7449    0.2419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7129   -1.2895   -1.9696 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5308    4.3782    0.6985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3658    0.3872    3.0072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8205   -0.4061    2.7136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2609   -1.3820    3.0534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6942    0.7937    1.9909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1626   -0.2358   -2.8745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4658    1.4044    0.3743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2107    0.8995   -2.0279 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  2  0  0  0  0
  2 13  1  0  0  0  0
  2 14  1  0  0  0  0
  2 16  1  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  3 17  1  0  0  0  0
  4 15  1  0  0  0  0
  4 17  1  0  0  0  0
  4 45  1  0  0  0  0
  5 21  2  0  0  0  0
  6 18  1  0  0  0  0
  6 23  1  0  0  0  0
  6 47  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 15  1  0  0  0  0
  7 29  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 30  1  0  0  0  0
  9 10  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 13  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 14  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 16 18  1  0  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  2  0  0  0  0
 19 21  1  0  0  0  0
 19 46  1  0  0  0  0
 20 22  1  0  0  0  0
 20 24  1  0  0  0  0
 21 48  1  0  0  0  0
 22 23  1  0  0  0  0
 22 25  2  0  0  0  0
 23 26  2  0  0  0  0
 24 49  1  0  0  0  0
 24 50  1  0  0  0  0
 24 51  1  0  0  0  0
 25 27  1  0  0  0  0
 25 52  1  0  0  0  0
 26 28  1  0  0  0  0
 26 53  1  0  0  0  0
 27 28  2  0  0  0  0
 27 54  1  0  0  0  0
 28 55  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
24793037

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
38
1 -0.57
10 -0.2
13 0.27
14 0.27
15 0.63
16 0.45
17 -0.09
18 -0.33
19 -0.15
2 -0.81
20 -0.18
21 0.14
23 -0.15
24 0.18
25 -0.15
26 -0.15
27 -0.15
28 -0.15
29 0.1
3 0.31
31 0.1
32 0.1
33 0.1
34 0.1
4 -0.49
45 0.37
46 0.15
47 0.27
48 0.15
5 -0.71
52 0.15
53 0.15
54 0.15
55 0.15
6 0.03
7 -0.1
8 0.26
9 -0.2

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 2 cation
1 4 donor
1 5 acceptor
1 6 cation
1 6 donor
5 3 5 17 19 21 rings
5 6 18 20 22 23 rings
6 2 8 11 12 13 14 rings
6 22 23 25 26 27 28 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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>
4

> <PUBCHEM_CONFORMER_ID>
017A4FCD00000001

> <PUBCHEM_MMFF94_ENERGY>
48.0669

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.838

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 14345789436506747741
10319926 262 16732986461926220315
10554248 39 18341048605247847572
10763959 59 18187927317291870996
11089746 13 18343582966976062085
11211813 89 18261116262430724710
11374522 175 18195809565923201919
11719270 70 16630529522710781622
13533116 47 18343584062535581680
13914758 101 18131072602212164257
14117953 113 18201445736469683710
14347424 109 18272928332927740208
15064981 113 16988573376968409725
15183329 4 17988649605233189372
15328829 1 17417805119606989079
15461852 350 16008745845519471627
15475509 8 17312824857741095974
1577012 14 17775011223344512617
18335252 114 18411410709469160645
20567600 234 11023818479744046202
20832881 197 18408608059089085682
21033648 29 17749667514319965488
21223535 225 18266467512329805769
21279426 13 18261393372839603722
221357 26 18335417946647152084
23559900 14 18339077193673084600
23569943 247 18262512581193681298
249057 25 17489596666190467345
2838139 119 18343867719366468393
3014965 18 18411136935574423022
3103668 31 18116429233218739692
3633792 109 18271805679810301843
4073 2 18190463955605869650
4144715 1 17824552000334935209
4340502 62 8790885186074285064
439807 62 17822010857919320386
5085150 59 15770052839541711007
5758199 1 11097865090089631262
58902169 19 18131344215743653271
59682541 35 10591751095683392494
59755656 215 17894907404006651775
6299153 45 18201447925968619729
6371009 1 17561087998802265505
6698420 124 18408893928080987387

> <PUBCHEM_SHAPE_MULTIPOLES>
545.45
22.95
2.62
1.38
3.71
1.09
-0.32
-3.21
4.64
-6.63
-0.34
2.57
-0.19
0.84

> <PUBCHEM_SHAPE_SELFOVERLAP>
1177.347

> <PUBCHEM_SHAPE_VOLUME>
299.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$