5311023
  -OEChem-04252400403D

 66 68  0     1  0  0  0  0  0999 V2000
   -2.2953    0.6419   -1.8752 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3174    2.4522    0.6298 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6575    0.0373    1.8727 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7211    0.9192   -0.1966 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5621    2.0775   -1.2928 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1292   -3.3816   -0.9197 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7423   -5.1508   -1.1140 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5752   -5.4772   -1.7400 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4312    0.9561   -1.0595 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0032   -0.4429   -1.3208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0641    0.7519    0.4312 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5756   -1.1282   -0.0709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0146    0.7621   -0.6841 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4585    1.9160   -0.4673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3739    1.3952   -0.0068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2568   -0.6237    1.0596 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1669   -2.5002   -0.3820 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6881    2.9119   -0.9426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5751    2.7631    0.1778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6379   -0.7326    2.3970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3720    0.6164   -0.5922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0516   -1.7737    0.2972 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7425    2.1481   -0.1952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7744    3.3521   -0.2229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8136   -1.9911    2.9720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5713    1.2053   -0.9930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2275   -3.0323    0.8721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7724    2.5732   -0.8082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6086   -3.1410    2.2095 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7680    1.5092   -0.8925 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6967    2.0775    1.1971 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4908   -4.5879   -1.2289 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7474    0.7998   -0.1976 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6761    1.3681    1.8921 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7014    0.7292    1.1948 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1164    1.3815   -2.0214 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2074   -1.0688   -1.7444 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7885   -0.3915   -2.0843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6595    1.3886    1.2337 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7845   -1.2395    0.6804 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3605   -0.5072    0.3749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5717    0.9796    0.8066 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5772   -2.9181    0.5452 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9851   -2.3832   -1.1031 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5896    1.6088   -2.1929 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0971    3.3209   -1.8736 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3403    3.7646   -0.3475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8050    3.3822    0.6302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8021    0.1554    3.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2453   -0.4464   -0.7700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7659   -1.7265   -0.7491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9307    4.4173   -0.0800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1107   -2.0759    4.0132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3469    0.6000   -1.4530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0698   -3.9277    0.2780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7056    3.0319   -1.1215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7460   -4.1210    2.6570 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8134    1.5552   -1.9774 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9059    2.5726    1.7539 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5433    0.3037   -0.7464 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6295    1.3211    2.9768 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9098   -6.1128   -1.3888 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5368   -4.6346   -0.7535 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8377   -6.4244   -1.9895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3922   -5.2081   -1.8834 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4708    0.0933    2.8256 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2 14  2  0  0  0  0
  3 35  1  0  0  0  0
  3 66  1  0  0  0  0
  4  9  1  0  0  0  0
  4 13  1  0  0  0  0
  4 42  1  0  0  0  0
  5 14  1  0  0  0  0
  5 18  1  0  0  0  0
  5 45  1  0  0  0  0
  6 17  1  0  0  0  0
  6 32  2  0  0  0  0
  7 32  1  0  0  0  0
  7 62  1  0  0  0  0
  7 63  1  0  0  0  0
  8 32  1  0  0  0  0
  8 64  1  0  0  0  0
  8 65  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  1  0  0  0  0
  9 36  1  0  0  0  0
 10 12  1  0  0  0  0
 10 37  1  0  0  0  0
 10 38  1  0  0  0  0
 11 13  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 39  1  0  0  0  0
 12 17  1  0  0  0  0
 12 40  1  0  0  0  0
 12 41  1  0  0  0  0
 15 19  2  0  0  0  0
 15 21  1  0  0  0  0
 16 20  2  0  0  0  0
 16 22  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 18 23  1  0  0  0  0
 18 46  1  0  0  0  0
 18 47  1  0  0  0  0
 19 24  1  0  0  0  0
 19 48  1  0  0  0  0
 20 25  1  0  0  0  0
 20 49  1  0  0  0  0
 21 26  2  0  0  0  0
 21 50  1  0  0  0  0
 22 27  2  0  0  0  0
 22 51  1  0  0  0  0
 23 30  2  0  0  0  0
 23 31  1  0  0  0  0
 24 28  2  0  0  0  0
 24 52  1  0  0  0  0
 25 29  2  0  0  0  0
 25 53  1  0  0  0  0
 26 28  1  0  0  0  0
 26 54  1  0  0  0  0
 27 29  1  0  0  0  0
 27 55  1  0  0  0  0
 28 56  1  0  0  0  0
 29 57  1  0  0  0  0
 30 33  1  0  0  0  0
 30 58  1  0  0  0  0
 31 34  2  0  0  0  0
 31 59  1  0  0  0  0
 33 35  2  0  0  0  0
 33 60  1  0  0  0  0
 34 35  1  0  0  0  0
 34 61  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5311023

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
54
1 -0.57
11 0.35
13 0.57
14 0.57
15 -0.14
16 -0.14
17 0.25
18 0.44
19 -0.15
2 -0.57
20 -0.15
21 -0.15
22 -0.15
23 -0.14
24 -0.15
25 -0.15
26 -0.15
27 -0.15
28 -0.15
29 -0.15
3 -0.53
30 -0.15
31 -0.15
32 0.55
33 -0.15
34 -0.15
35 0.08
4 -0.73
42 0.37
45 0.37
48 0.15
49 0.15
5 -0.73
50 0.15
51 0.15
52 0.15
53 0.15
54 0.15
55 0.15
56 0.15
57 0.15
58 0.15
59 0.15
6 -0.7
60 0.15
61 0.15
62 0.4
63 0.4
64 0.4
65 0.4
66 0.45
7 -0.85
8 -0.85
9 0.36

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
13

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 acceptor
1 2 acceptor
1 3 donor
1 4 donor
1 5 donor
1 7 donor
1 8 donor
4 6 7 8 32 cation
6 15 19 21 24 26 28 rings
6 16 20 22 25 27 29 rings
6 23 30 31 33 34 35 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
35

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
16

> <PUBCHEM_CONFORMER_ID>
00510A2F00000001

> <PUBCHEM_MMFF94_ENERGY>
88.2959

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.879

> <PUBCHEM_SHAPE_FINGERPRINT>
10305334 12 17676479558109916459
10764073 3 17895187788668441254
10864689 126 18269004098571538502
11007060 377 17843394344164895140
11524674 6 18412258475683414759
11719270 70 18412260623541706700
12422481 6 18261113019414002422
12655364 131 18200026236312892754
13165054 160 18339656547056324779
13692114 37 18340476884791924343
13773456 30 18410292485027844791
15064986 96 18411696548565641730
15361156 5 16732709371705676896
15439362 3 18265896848715165741
15815584 197 18200333068312016509
17913733 40 18201166515580117362
19246450 95 18411407433137296138
19301679 30 17752507600980340747
21033648 29 18129083671788562088
23559900 14 18263659376115476847
38695281 34 18413669119469584166
4073 2 18114465655817038832
4403749 210 18267298923239842880
45266715 3 18260819368516003935
5085150 59 18339355370210130099
563151 74 18200606821491085179
7237137 82 11023839370085094417
9981440 41 18412825811473450955

> <PUBCHEM_SHAPE_MULTIPOLES>
677.77
17.65
5.87
2.04
11.7
9.26
-1.17
-14.6
-4.99
-0.46
2.53
-0.25
1.54
4

> <PUBCHEM_SHAPE_SELFOVERLAP>
1431.247

> <PUBCHEM_SHAPE_VOLUME>
375.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$