5463911
  -OEChem-10271503123D

 47 46  0     1  0  0  0  0  0999 V2000
    3.8788   -1.4344    1.0998 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5575    1.0433    0.7263 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9472   -1.2705    0.4991 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3337    0.9246   -1.2285 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1568    0.6557   -1.5346 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9986    0.3447   -0.2910 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4787    0.1642   -0.6591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0012   -0.2820   -0.5328 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3880   -0.2304    0.5223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0491    1.2927   -2.5334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4786   -0.0844   -0.1549 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4355    0.8463    1.6087 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8027   -0.5171    0.0082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8660    1.5960    0.7799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2798   -2.3112   -0.4099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8643    2.7765    1.7275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7616   -3.5141    0.3725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3862    1.7924   -0.5587 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2392   -0.1786   -2.2432 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5808    1.5358   -2.0353 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8853    1.1604    0.4310 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6424   -0.5736    0.1848 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5355   -0.6232   -1.4230 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8541    1.0856   -1.1224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4675   -0.5038    0.3988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8772   -1.1667   -1.1664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5227    2.1016   -3.0516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0674    1.6449   -2.3442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1027    0.4347   -3.2120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0809    0.1057   -1.0516 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1328    0.5636    2.4060 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7518    1.8128    1.2035 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4612    0.9686    2.0933 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4578   -0.8441    0.8238 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2481    0.3670   -0.4597 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7940   -1.3323   -0.7243 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4600   -1.6829    1.8389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1680    1.9301   -0.2190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5746    0.8381    1.1314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4128   -2.6037   -1.0083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0751   -1.9712   -1.0826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5523    2.4655    2.7300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1508    3.5373    1.3941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8582    3.2283    1.7914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9835   -3.8641    1.0590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6317   -3.2533    0.9841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0349   -4.3335   -0.2982 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 37  1  0  0  0  0
  2 11  1  0  0  0  0
  2 14  1  0  0  0  0
  3 11  1  0  0  0  0
  3 15  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  4 18  1  0  0  0  0
  5  6  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  7  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7  9  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 11  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 16  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 17  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 17 46  1  0  0  0  0
 17 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5463911

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.68
11 0.56
14 0.28
15 0.28
2 -0.56
3 -0.56
37 0.4
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 1 donor
1 10 hydrophobe
1 2 acceptor
1 3 acceptor
3 9 12 13 hydrophobe
5 4 5 6 7 8 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
1

> <PUBCHEM_CONFORMER_ID>
00535F6700000001

> <PUBCHEM_MMFF94_ENERGY>
28.8447

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.564

> <PUBCHEM_SHAPE_FINGERPRINT>
11036077 4 18338514145141325683
11046707 91 18187358869980497974
11370993 144 18200592489122051086
11543360 7 7853563617754001604
11545043 162 17988932171527407278
11552529 35 18341604966689787598
11725454 13 17058927741447580789
12549972 3 17056440680584171159
12553582 1 17022906752789462908
12633257 1 18336552637677316604
12824470 246 18261108638098850675
12892183 10 18200870777174973226
12930653 34 18131641062514109807
13583140 156 17418374688183770478
13675066 3 17561367279520121276
14123260 362 13830128416685291316
14178342 30 18339374001947058935
1420 369 18115304625769556538
15534591 1 10807667696199103551
15537594 2 17604154727291729930
15842332 3 17898315989253880029
15880784 105 18335137626984872288
19141452 34 18187644678594820175
19433438 48 18113616785236565563
20281475 54 18186801400626619676
20645477 70 16009312144428493638
20671657 53 17605552378332415095
21065199 12 18059856190404085738
212916 134 18198636432235408361
21315759 148 18202289126111736350
21401589 2 17345208705385279489
23402655 69 9799424325479748166
23503953 91 18335425646991082132
23503958 8 18410292548908873139
23557571 272 17702410432076556301
3086196 2 18341615975017722687
312425 54 18411130304435309226
3286 77 18339359798405626332
351380 3 17167866348657766762
5104073 3 18341039771169694946
56616090 89 18190454055458195811
57265010 4 18342458127656999305
5924683 9 18410007767034132523
7615 1 18115886254931075813
90127 26 17489586771028778960
9981440 41 16916509121456524475

> <PUBCHEM_SHAPE_MULTIPOLES>
332.24
11.43
2.8
1.79
11.94
1.72
0.67
2.11
-5.63
-6.27
-1.17
-0.16
-1.18
-1.03

> <PUBCHEM_SHAPE_SELFOVERLAP>
610.891

> <PUBCHEM_SHAPE_VOLUME>
211.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
