5281139
  -OEChem-12282200413D

 43 43  0     1  0  0  0  0  0999 V2000
    0.2452   -1.5302    1.5999 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5914    2.6604    0.5460 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2861   -0.2570   -0.5068 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2211   -0.7692    0.5619 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5015    1.1767   -1.5059 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1603   -0.9481    2.5725 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4242    1.2834   -2.6104 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3836   -2.7799   -0.8814 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5556    1.0353    0.6970 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0938    2.9341   -0.0245 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5118    3.2438    1.8722 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6509    3.0458   -0.4894 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2805    0.5820    1.0482 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9727   -0.0781    0.4872 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6238    0.1860   -0.9781 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9105   -0.9477    1.1673 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1806    0.6798   -1.1081 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5039   -0.4043    0.8961 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7670    0.8365   -2.5680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2559   -0.7084    1.1671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4427   -1.6343    0.9483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5534   -2.0431   -0.5249 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7523   -2.9204   -0.7454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7251   -2.6430   -1.6208 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1081    0.8699    1.0228 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7686   -0.7325   -1.5608 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0037   -1.9804    0.8054 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0526    1.6522   -0.6133 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3778    0.5659    1.3926 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3904    1.5680   -3.0899 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8183   -0.1173   -3.1035 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4870   -0.7995    1.4962 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4107    0.8534   -1.3854 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9979   -1.4171    2.7237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3165   -2.5234    1.5800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3612   -1.1410    1.2862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1191    0.6299   -2.1373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5921   -1.1565   -1.1691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8201   -3.8386   -0.1671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6323   -2.1627   -0.8834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5644   -3.3191   -1.7415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7035   -1.7444   -2.2274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8177    2.4614    0.4497 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 20  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  2 11  2  0  0  0  0
  2 12  2  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4 14  1  0  0  0  0
  4 32  1  0  0  0  0
  5 15  1  0  0  0  0
  5 33  1  0  0  0  0
  6 16  1  0  0  0  0
  6 34  1  0  0  0  0
  7 19  1  0  0  0  0
  7 37  1  0  0  0  0
  8 22  1  0  0  0  0
  8 40  1  0  0  0  0
  9 13  1  0  0  0  0
 10 43  1  0  0  0  0
 13 20  2  3  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 25  1  0  0  0  0
 15 17  1  0  0  0  0
 15 26  1  0  0  0  0
 16 18  1  0  0  0  0
 16 27  1  0  0  0  0
 17 19  1  0  0  0  0
 17 28  1  0  0  0  0
 18 29  1  0  0  0  0
 19 30  1  0  0  0  0
 19 31  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 35  1  0  0  0  0
 21 36  1  0  0  0  0
 22 23  1  0  0  0  0
 22 38  1  0  0  0  0
 23 24  2  0  0  0  0
 23 39  1  0  0  0  0
 24 41  1  0  0  0  0
 24 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5281139

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
33
1 -0.37
10 -0.68
11 -0.65
12 -0.65
13 -0.51
14 0.28
15 0.28
16 0.28
17 0.28
18 0.51
19 0.28
2 1.67
20 0.53
21 0.06
22 0.42
23 -0.29
24 -0.3
3 -0.56
32 0.4
33 0.4
34 0.4
37 0.4
39 0.15
4 -0.68
40 0.4
41 0.15
42 0.15
43 0.5
5 -0.68
6 -0.68
7 -0.68
8 -0.68
9 -0.12

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
18
1 10 acceptor
1 11 acceptor
1 12 acceptor
1 13 acceptor
1 24 hydrophobe
1 3 acceptor
1 4 acceptor
1 4 donor
1 5 acceptor
1 5 donor
1 6 acceptor
1 6 donor
1 7 acceptor
1 7 donor
1 8 acceptor
1 8 donor
4 2 10 11 12 anion
6 3 14 15 16 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
6

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0050957300000001

> <PUBCHEM_MMFF94_ENERGY>
43.2058

> <PUBCHEM_FEATURE_SELFOVERLAP>
91.433

> <PUBCHEM_SHAPE_FINGERPRINT>
11582403 64 16051198928968216610
11640471 11 18189065200231101848
12156800 1 15871600430447938205
12553582 1 18268154347518079155
12788726 201 18338519745884284827
13583140 156 17418078902882626778
14004458 79 18272086132579378499
14294032 229 18341621352781371529
14464042 87 18260827137642493343
15420108 30 17469580937432792089
16752209 62 18413101788312384923
1813 80 17843126059191012531
19026451 147 17907302404892915079
192875 21 18115023133786647278
20600515 1 17629468963823645011
21285901 2 17560250235809904983
2132832 1 18188480380304163216
21524375 3 18119815707651469721
22620623 9 18060418028140422835
23352939 185 17604694681932284839
23419403 2 17543579478641868276
23557571 272 18131630088750900899
23598288 3 18335149682763055923
23598291 2 18186518774398713714
266924 1 18261097548710058035
57100710 210 18131064969791847086
57100710 29 18188212004887917993
6287921 2 17547858456402275285
633830 44 17532397347383685118
6438718 38 18337125487434941768
7164475 11 18411130338156951403
7471813 234 18264483069291107996
7615 1 18114455704350972922

> <PUBCHEM_SHAPE_MULTIPOLES>
437.93
8.78
3.68
2.29
3.06
2.55
-0.6
-2.59
-1.76
-6.69
0.14
1
0.17
-3.2

> <PUBCHEM_SHAPE_SELFOVERLAP>
848.335

> <PUBCHEM_SHAPE_VOLUME>
265.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$