70425296
  -OEChem-04262410433D

 42 43  0     1  0  0  0  0  0999 V2000
    4.5433   -2.4166    0.9495 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6484   -1.1109    0.8654 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5219    1.0008   -0.1571 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6600   -0.4949    0.2103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4242    1.6821    0.6965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8471    1.7904   -0.0587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7390   -1.2307   -0.5909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0161    1.3761    0.2431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8420   -2.6960   -0.1641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4624    1.8559    1.3325 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6593    0.2740    0.7667 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6063    2.1969   -0.6985 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9604   -0.0011    0.3422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8844   -3.4422   -0.9815 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5918    0.8174   -0.6019 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9080    1.9202   -1.1216 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9541    0.4942   -1.0192 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9357   -1.4490    0.4960 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5898   -0.5666   -0.5087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2172    1.0498   -1.2123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8702   -0.5958    1.2822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7062   -1.0033    0.0312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5335    1.4087    1.7542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5524    2.7727    0.6667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5836    1.3830   -0.7597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6655    2.8185   -0.3988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7175   -0.7639   -0.4385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5078   -1.1677   -1.6608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1047   -2.7572    0.8985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8707   -3.1890   -0.2874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7197    0.8598    1.7038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3835    2.4472    1.3044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7869    2.3301    2.0502 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1802   -0.3632    1.5059 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0857    3.0563   -1.1132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6322   -3.4273   -2.0466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8754   -2.9943   -0.8564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9410   -4.4870   -0.6604 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3760    2.5707   -1.8562 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1697   -1.6901    1.5493 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4410    1.1299   -1.7506 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6008   -0.8137   -0.8127 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  2  0  0  0  0
  2 13  1  0  0  0  0
  2 18  1  0  0  0  0
  2 40  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 20  1  0  0  0  0
  4  7  1  0  0  0  0
  4 21  1  0  0  0  0
  4 22  1  0  0  0  0
  5  8  1  0  0  0  0
  5 23  1  0  0  0  0
  5 24  1  0  0  0  0
  6 10  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7  9  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 14  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 13  1  0  0  0  0
 11 34  1  0  0  0  0
 12 16  2  0  0  0  0
 12 35  1  0  0  0  0
 13 15  2  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 39  1  0  0  0  0
 17 19  2  0  0  0  0
 17 41  1  0  0  0  0
 18 19  1  0  0  0  0
 19 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70425296

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.57
11 -0.15
12 -0.15
13 0.12
15 0.03
16 -0.15
17 -0.18
18 0.62
19 -0.14
2 -0.55
34 0.15
35 0.15
39 0.15
40 0.37
41 0.15
42 0.15
5 0.14
8 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 10 hydrophobe
1 14 hydrophobe
1 2 donor
6 2 13 15 17 18 19 rings
6 3 4 5 6 7 9 hydrophobe
6 8 11 12 13 15 16 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>
2

> <PUBCHEM_CONFORMER_ID>
04329AD000000001

> <PUBCHEM_MMFF94_ENERGY>
36.9941

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.554

> <PUBCHEM_SHAPE_FINGERPRINT>
10042902 136 18340774724322234598
10062212 137 18409732846187824819
10616163 171 18413674612574772855
10622 236 18337091428608990011
11796584 16 18200882781460775324
12553582 1 17823129034551208002
12555020 224 18337941291525907493
12616971 3 17968099677265372080
12824470 246 18342178924976477169
13167823 11 18334582317061027489
14576447 43 18335702801436070654
14866123 147 18341896295292367715
15099037 8 18338236067657767153
15250474 111 18409444778167906483
15342816 4 18410862079210874654
15537594 2 18188506682836617866
18186145 218 16081094766102137832
18915474 69 18335420175186597910
19141452 34 18338798892872559585
200 152 17968663688255414312
20281475 54 18409165519499425857
20291156 8 18339359768298572903
20626108 58 18409720777350861122
20645477 70 17241341161818454944
21054139 6 18334861666888750478
21267235 1 17898023343225292768
21634736 98 18263925612516533438
221490 88 18188499101939850256
23379529 103 18198073675017867750
23402539 116 18260548884065119880
23503958 8 18343579655429553115
23559900 14 18131070403395007384
23598291 2 18260267451674325789
23622692 118 18340484577494641023
312423 11 18263372537135959341
46194498 28 16951961967513976143
5104073 3 18202280316321234792
53777708 50 18337961194019709021
5385378 56 17407127561197066809
559249 180 18336824174647739307
633830 44 16732709315559664300

> <PUBCHEM_SHAPE_MULTIPOLES>
380.16
10.89
3.32
1.11
1.58
2.1
0.02
7.35
-0.5
4.02
-0.28
-0.14
-0.07
-2.75

> <PUBCHEM_SHAPE_SELFOVERLAP>
782.006

> <PUBCHEM_SHAPE_VOLUME>
218.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$