8273180
  -OEChem-05092405383D

 46 48  0     0  0  0  0  0  0999 V2000
    3.7881    1.2605   -1.1847 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9434    0.3106    1.0763 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6905   -2.0172    0.2199 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4686   -0.5782    0.5956 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3372    1.0867   -2.5482 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5849    0.2430    1.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8173    0.1298    0.8595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9558   -0.9258    0.5727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5639   -0.9827    0.5013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5882    1.3027    0.2800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8222    1.3550    1.3582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9798    0.8107   -0.0870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4303    1.2980    1.2872 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6502    0.0696    0.7847 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8266    0.2485   -0.1964 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2085    0.5500   -0.5131 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8359   -0.4171    0.4254 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4219    0.3669   -0.2950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7236    1.8131   -0.9510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5442   -2.4928   -1.1169 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5552    0.8284   -0.7963 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8491   -1.1294    1.1030 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5382    0.1093   -0.1117 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1920   -0.8573    0.8260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8382   -3.1470   -1.5519 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8109    0.7650   -1.5387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0711   -1.8958    0.1759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0143    1.4988   -0.6350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6550    2.2312    0.8584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2976    2.2695    1.7020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9036   -0.1485   -0.6129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5516    0.6085    0.8266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8471    2.1703    1.5704 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1125   -0.2369    1.7224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7204    1.4348   -1.1981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8423    2.7683   -0.4296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1885    1.9969   -1.8881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7289   -3.2238   -1.1473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3078   -1.6699   -1.8030 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8330    1.5816   -1.5271 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5899   -1.8866    1.8375 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5868    0.3093   -0.3161 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9703   -1.4066    1.3486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7570   -3.5349   -2.5711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0990   -3.9710   -0.8797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6646   -2.4299   -1.5114 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 16  1  0  0  0  0
  2  6  1  0  0  0  0
  2 10  1  0  0  0  0
  3  8  1  0  0  0  0
  3 20  1  0  0  0  0
  4 15  2  0  0  0  0
  4 17  1  0  0  0  0
  5 26  3  0  0  0  0
  6  8  2  0  0  0  0
  6 11  1  0  0  0  0
  7  9  2  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8  9  1  0  0  0  0
  9 27  1  0  0  0  0
 10 12  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 13  2  0  0  0  0
 11 30  1  0  0  0  0
 12 19  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 18  2  0  0  0  0
 14 34  1  0  0  0  0
 15 18  1  0  0  0  0
 16 17  1  0  0  0  0
 16 21  2  0  0  0  0
 17 22  2  0  0  0  0
 18 26  1  0  0  0  0
 19 35  1  0  0  0  0
 19 36  1  0  0  0  0
 19 37  1  0  0  0  0
 20 25  1  0  0  0  0
 20 38  1  0  0  0  0
 20 39  1  0  0  0  0
 21 23  1  0  0  0  0
 21 40  1  0  0  0  0
 22 24  1  0  0  0  0
 22 41  1  0  0  0  0
 23 24  2  0  0  0  0
 23 42  1  0  0  0  0
 24 43  1  0  0  0  0
 25 44  1  0  0  0  0
 25 45  1  0  0  0  0
 25 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
8273180

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
69
9
24
8
36
40
61
35
25
48
29
68
63
32
65
54
57
27
42
28
33
6
37
66
44
38
10
45
46
23
21
2
43
3
13
70
55
64
58
11
41
19
62
51
17
15
31
56
14
12
22
4
16
59
49
5
52
20
67
7
30
47
50
53
34
26
18
39
60

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.08
10 0.28
11 -0.15
13 -0.15
14 -0.18
15 0.33
16 0.04
17 0.23
18 0.11
2 -0.36
20 0.28
21 -0.15
22 -0.15
23 -0.15
24 -0.15
26 0.49
27 0.15
3 -0.36
30 0.15
33 0.15
34 0.15
4 -0.57
40 0.15
41 0.15
42 0.15
43 0.15
5 -0.56
6 0.08
7 0.03
8 0.08
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 19 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
5 1 4 15 16 17 rings
6 16 17 21 22 23 24 rings
6 6 7 8 9 11 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
007E3D1C00000001

> <PUBCHEM_MMFF94_ENERGY>
74.852

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.673

> <PUBCHEM_SHAPE_FINGERPRINT>
11315181 36 18130794476893298025
11809386 21 18270116945904241987
12236239 1 18259708912557177330
12373685 5 17988634160436484535
12596602 18 18130507526729830296
12616971 3 18040722493283845350
13540713 4 17701521039313180211
13583140 156 17346595258066634962
13914758 101 18113618958717117529
15183329 4 17240751900304846026
15461852 350 18342458158212270623
1577012 14 18334297595854016546
15849732 13 17894635842320777909
17857418 61 18407761448031097498
18335252 98 12391508694041865285
19489759 90 18060707177812092336
20511986 3 18408878551138023194
21033648 29 14996558572933052262
22224240 67 15195563489843013844
23081809 10 18334580183179589102
23175994 123 15647063684919295556
23402539 116 18260551142679951482
23559900 14 17988921205869324369
23576562 1 18336539539034717301
249057 3 18411982472938352097
2838139 119 17748826294453834029
3633792 109 18262801740045316321
397830 11 16987707060874403882
4015057 19 17386575807118470660
5085150 59 17846493742657722071
559249 180 18411699902824173811
57724786 102 15937268831056878117
6691757 9 18202292403134925347
67856867 119 18339929341519352296

> <PUBCHEM_SHAPE_MULTIPOLES>
517.22
20.93
2.09
1.57
6.64
1.73
0.6
-1.83
1.2
-4.38
0.81
-0.31
-0.18
-2.1

> <PUBCHEM_SHAPE_SELFOVERLAP>
1094.865

> <PUBCHEM_SHAPE_VOLUME>
289.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$