8273200
  -OEChem-04192418193D

 43 45  0     0  0  0  0  0  0999 V2000
    3.5101    0.2321   -1.6370 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2410   -0.7914    1.1042 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2110    1.7066    0.3657 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0391   -0.1550    0.8691 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0263   -0.3567   -2.7838 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3834    0.2150    0.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1361    1.0091    0.4787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1813   -1.9772    0.3139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0084   -0.0160    0.8130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5654   -2.6060    0.2656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8703    1.4685    0.4053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6071    2.2599    0.1083 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3137    0.7656    0.5175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9821    2.4909    0.0714 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8618   -0.0862   -0.6149 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4109   -0.2675    0.6961 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4702    0.1050   -0.2850 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0847    0.2863   -0.4951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5757   -3.8865   -0.5498 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2231   -0.1693   -0.9491 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3581   -0.5417    1.7064 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1395   -0.4417    0.0696 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7148   -0.6259    1.3808 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4884   -0.0667   -1.7593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8789    1.4490   -0.8678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4658   -2.6689    0.7729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8448   -1.7504   -0.7062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6265   -0.9898    1.1102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9113   -2.8118    1.2856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2816   -1.8908   -0.1559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9254    3.0648   -0.1536 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7643    1.0265    1.4744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3544    3.4700   -0.2176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8946   -4.6293   -0.1224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5816   -4.3177   -0.5659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2715   -3.6956   -1.5839 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5619   -0.0267   -1.9707 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0374   -0.6871    2.7341 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1980   -0.5103   -0.1677 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4422   -0.8370    2.1599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5292    2.1416   -1.6398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9504    1.6055   -0.7166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7183    0.4162   -1.1917 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 17  1  0  0  0  0
  2  6  1  0  0  0  0
  2  8  1  0  0  0  0
  3 11  1  0  0  0  0
  3 25  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  2  0  0  0  0
  5 24  3  0  0  0  0
  6  9  1  0  0  0  0
  6 11  2  0  0  0  0
  7  9  2  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 10  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 19  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 14  1  0  0  0  0
 12 14  2  0  0  0  0
 12 31  1  0  0  0  0
 13 18  2  0  0  0  0
 13 32  1  0  0  0  0
 14 33  1  0  0  0  0
 15 16  1  0  0  0  0
 15 20  2  0  0  0  0
 16 21  2  0  0  0  0
 17 18  1  0  0  0  0
 18 24  1  0  0  0  0
 19 34  1  0  0  0  0
 19 35  1  0  0  0  0
 19 36  1  0  0  0  0
 20 22  1  0  0  0  0
 20 37  1  0  0  0  0
 21 23  1  0  0  0  0
 21 38  1  0  0  0  0
 22 23  2  0  0  0  0
 22 39  1  0  0  0  0
 23 40  1  0  0  0  0
 25 41  1  0  0  0  0
 25 42  1  0  0  0  0
 25 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
8273200

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
23
51
6
80
21
53
83
34
77
73
11
17
41
64
26
35
82
79
84
3
91
69
78
59
74
85
67
9
55
58
71
60
62
57
15
19
63
70
50
72
28
36
49
90
2
68
40
37
30
32
48
8
14
56
89
65
54
7
38
87
4
61
88
43
20
66
10
76
27
44
18
86
22
52
5
29
13
24
45
47
12
81
75
46
31
25
33
42
39
16

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.08
11 0.08
12 -0.15
13 -0.18
14 -0.15
15 0.04
16 0.23
17 0.33
18 0.11
2 -0.36
20 -0.15
21 -0.15
22 -0.15
23 -0.15
24 0.49
25 0.28
28 0.15
3 -0.36
31 0.15
32 0.15
33 0.15
37 0.15
38 0.15
39 0.15
4 -0.57
40 0.15
5 -0.56
6 0.08
7 0.03
8 0.28
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <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 15 16 20 21 22 23 rings
6 6 7 9 11 12 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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>
007E3D3000000001

> <PUBCHEM_MMFF94_ENERGY>
78.0736

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.673

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 17846204563305370824
11273773 118 8430325679172126943
11315181 36 18334581226218910528
11809386 21 18261111911476217699
12107183 9 16885247661006746536
12166972 35 17677331770269559487
12236239 1 17385731274513378744
12516196 113 15574724573240073956
12596602 18 18408604777776412504
12616971 3 17022913336610480276
13583140 156 18200584818146943112
13782708 43 17988645224467274378
14068700 675 18261672670542344661
15183329 4 15574704807351983531
15188451 53 18336823181946252642
17857418 61 17676489428303295536
18927931 339 18409455786659105539
19489759 90 18337111176614818560
200 152 16805326574365034940
20028762 73 18339644537843143502
20511986 3 17748818614112986776
21033648 29 16987701408592083968
21054139 6 18187646920789775554
21424621 283 17770511837650376561
21623969 137 16702027478257225174
21728266 224 18334294275274500219
22224240 67 16343707638276615623
2303208 19 17632588128161265846
23081809 10 17748832921149962580
23175994 123 13335033684952718925
23402539 116 17095246908045991301
23522609 53 17460624471054945260
23559900 14 18409164424140828200
23569914 152 13700030803673661202
23569943 247 14332027871537927924
397830 11 18059284483181121144
4015057 19 16009044928717325828
49967989 163 18042987521640020226
5104073 3 18340778134072528849
559249 180 18113617876733252523
57527295 17 12757418514734639881
59755656 520 15769483258111564636
67856867 119 18041007275517944596
7495541 125 18342460365699334584

> <PUBCHEM_SHAPE_MULTIPOLES>
496.64
18.22
2.55
1.59
12.39
1.8
0.75
7.83
-2.76
-8.09
0.09
1.48
0.2
-0.7

> <PUBCHEM_SHAPE_SELFOVERLAP>
1057.102

> <PUBCHEM_SHAPE_VOLUME>
278.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$