66830867
  -OEChem-04242408123D

 39 40  0     1  0  0  0  0  0999 V2000
   -3.6818   -1.6358    0.8429 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.2989    1.3915    1.6892 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4912    1.9934   -0.4892 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5694   -1.0093   -0.3553 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.3159   -0.8180   -0.7811 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9405   -0.6131   -0.1299 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5087   -0.3774    0.0880 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2143   -1.1097   -1.0098 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8935   -0.7424   -0.4764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2747    0.1695   -0.2655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1643   -2.0547    0.1764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4956    0.0177    0.3799 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4325    1.1185    0.3651 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0456   -0.2970    0.4121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8664    1.4205   -0.7498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6339   -3.4272    0.2168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3569    1.1078    0.5676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7223    2.5105   -0.5647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9473    2.3553    0.0836 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3401   -0.2758   -1.7351 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4341   -1.8819   -1.0227 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7908    0.4456    0.1055 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9106   -1.1484    0.8270 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4112   -0.8949    1.0529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2527   -0.5384   -1.9456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0346   -2.1470   -1.3124 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0193   -0.2916   -1.4684 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9488   -1.8292   -0.6121 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9948   -0.6571    0.0024 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1083    0.7933    0.4792 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9397   -0.7013    1.4238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9205    1.5703   -1.2596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6286   -3.4445    0.6498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2572   -4.0927    0.8236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5867   -3.8520   -0.7910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3117    0.9953    1.0710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4287    3.4906   -0.9314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5963    3.2174    0.2158 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2546    2.3564    1.8604 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 13  1  0  0  0  0
  2 39  1  0  0  0  0
  3 13  2  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6  8  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7  9  1  0  0  0  0
  7 13  1  0  0  0  0
  7 24  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 14  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 12  1  0  0  0  0
 10 15  2  0  0  0  0
 11 16  1  0  0  0  0
 12 17  2  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 15 18  1  0  0  0  0
 15 32  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
 17 19  1  0  0  0  0
 17 36  1  0  0  0  0
 18 19  2  0  0  0  0
 18 37  1  0  0  0  0
 19 38  1  0  0  0  0
M  CHG  1   4   1
M  END
> <PUBCHEM_COMPOUND_CID>
66830867

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.08
10 0.33
11 0.19
12 0.04
13 0.66
15 -0.15
16 0.18
17 -0.15
18 -0.15
19 -0.15
2 -0.65
3 -0.57
32 0.15
36 0.15
37 0.15
38 0.15
39 0.5
4 -0.18
7 0.06
8 0.51

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 14 hydrophobe
1 2 acceptor
1 3 acceptor
3 2 3 13 anion
4 5 6 7 9 hydrophobe
5 1 4 10 11 12 rings
6 10 12 15 17 18 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
03FBC21300000003

> <PUBCHEM_MMFF94_ENERGY>
30.3806

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.649

> <PUBCHEM_SHAPE_FINGERPRINT>
10319926 262 18410846669079564018
11405975 8 18409727387558873778
12107183 9 17973435508590414050
12173636 292 18409727340240250639
122479 349 18342458119114453231
12500047 106 18410291385183829662
12507557 5 18060700598154303360
12596602 18 16515981340224364953
12633257 1 18335133172739971044
13004483 165 17911226536255201287
13402501 40 18271805679298975712
13675066 3 18202560709667799522
14341114 176 18408891715782503884
14420673 8 18189899700046258970
15042514 8 18263091075324531011
15196674 1 18411139164525637300
15295992 7 17989197162176952088
17844677 252 18336836381008123956
19433438 28 18412263964778180714
20510252 161 18413114961477767419
20645477 56 18410860927853839703
20645477 70 16916514644959067590
21033648 29 18271233950495562480
21065198 57 18411138060945772054
21065199 12 18411701027926081818
21650355 55 18191029100282596523
22182937 141 18341900653966371609
23402539 116 18340766044314642023
23557571 272 18342187703425406750
23559900 14 18199191698423856494
27216 239 18410577279998002753
4214541 1 18410013234532521758
5104073 3 18409726296747898888
7097593 13 18041827429439817074
90316 7 17530682087421527917
9981440 41 18262523568394465107

> <PUBCHEM_SHAPE_MULTIPOLES>
378.14
11.24
2.97
0.98
13.84
0.68
-0.14
-2.93
-2.17
-3.26
-0.05
0.28
-0.12
0.89

> <PUBCHEM_SHAPE_SELFOVERLAP>
769.648

> <PUBCHEM_SHAPE_VOLUME>
221.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$