66963093
  -OEChem-04252409513D

 37 38  0     0  0  0  0  0  0999 V2000
   -3.6946    1.4447   -0.4913 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4794    3.2629    0.5170 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.0903   -0.3647    0.1262 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6527   -0.7492   -1.5917 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6099    0.5389    0.5689 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.8794    0.0836    0.2757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2598    0.4482    1.2344 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2552    0.0899    0.9504 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3693   -0.1948   -0.0618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3481   -0.5797    0.2546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1706    1.6837    0.2455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5594   -0.2715   -0.3522 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7562   -0.1613    0.5733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9796   -1.9116    0.4919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4503   -1.2797   -0.7460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8651   -2.9205    0.1007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0803   -2.6083   -0.5082 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8522   -0.4585   -0.4195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3583    3.9479   -1.1680 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6947   -0.8995   -0.1710 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8786    0.8015   -0.5540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3330   -0.3008    2.0331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0310    1.3830    1.7549 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2765   -0.6619    1.7482 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4288    1.0663    1.4185 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1989   -1.1764   -0.5219 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3234    0.5420   -0.8739 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8156   -0.9060    1.3746 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9422    0.8317    0.9975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0431   -2.1869    0.9653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3978   -1.0450   -1.2203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6026   -3.9608    0.2742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7528   -3.4098   -0.8036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8354    4.9069   -1.1261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3538    4.1111   -1.5885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7950    3.2676   -1.8124 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7947   -0.5579   -0.5287 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  2 11  1  0  0  0  0
  2 19  1  0  0  0  0
  3 18  1  0  0  0  0
  3 37  1  0  0  0  0
  4 18  2  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8  9  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 13  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 12  1  0  0  0  0
 10 14  2  0  0  0  0
 12 15  2  0  0  0  0
 13 18  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 14 16  1  0  0  0  0
 14 30  1  0  0  0  0
 15 17  1  0  0  0  0
 15 31  1  0  0  0  0
 16 17  2  0  0  0  0
 16 32  1  0  0  0  0
 17 33  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
M  CHG  1   5   1
M  END
> <PUBCHEM_COMPOUND_CID>
66963093

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.08
10 0.33
11 0.43
12 0.04
13 0.06
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 0.66
19 0.23
2 -0.29
3 -0.65
30 0.15
31 0.15
32 0.15
33 0.15
37 0.5
4 -0.57
5 -0.18
7 0.51

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 19 hydrophobe
1 3 acceptor
1 4 acceptor
3 3 4 18 anion
4 6 8 9 13 hydrophobe
5 1 5 10 11 12 rings
6 10 12 14 15 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
1

> <PUBCHEM_CONFORMER_ID>
03FDC69500000001

> <PUBCHEM_MMFF94_ENERGY>
29.7196

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.648

> <PUBCHEM_SHAPE_FINGERPRINT>
10680689 15 18409737244360949856
11056379 131 18339645538332484068
11315181 36 18187365454476390914
12553582 1 18336251440748619475
12788726 201 18261383417237274369
13288520 33 18342738541808546835
14251757 5 18335137583296714232
14508225 48 18338788022431841309
14790565 3 18053100615118259017
14910302 57 18268434538467899374
16992828 155 17242452703481849444
17844677 252 18412830201025265536
17870717 6 18343025484014991727
19489759 90 18409166606537569482
20101258 96 18188780556117126865
20871999 31 18335975424485086675
21065201 7 18342168935119852498
21267235 1 18338236076580349131
21307412 95 18198893881460926215
21426921 1 18411699855120506744
21623969 137 16702308949572147046
2297311 6 18412266159496023131
23402539 116 18410007736710703829
23557571 272 18343586226360445628
23559900 14 18342727550945149232
335352 9 18411411835610272951
4280585 95 18336255825667654472
531348 171 18191025591367876626
59755656 520 17772482183402713009
7364860 26 17690550210885964217

> <PUBCHEM_SHAPE_MULTIPOLES>
381.99
12.79
3.61
1.06
30.36
2.8
-0.12
-6.69
-3.7
-5.77
-0.73
0.44
0.22
0.25

> <PUBCHEM_SHAPE_SELFOVERLAP>
761.126

> <PUBCHEM_SHAPE_VOLUME>
227.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$