70615677
  -OEChem-04192402303D

 41 41  0     0  0  0  0  0  0999 V2000
    4.0736    0.2201   -1.0275 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6874   -0.2064    0.0925 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6674   -1.8122    0.7464 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0012    1.0927   -0.2198 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2228   -0.8882    0.6733 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0792   -0.5156   -0.1550 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7616   -0.0217   -0.7408 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0858   -0.6811    0.0433 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9416    0.2969    0.0453 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0563   -1.4377    0.2201 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4434    0.6536   -0.8229 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3975   -1.1908   -0.0728 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7846    0.9006   -1.1158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3193   -0.7737    0.1491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3930    0.2410   -0.2653 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3012   -0.1385   -0.6949 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7731    1.2173    1.0084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6921    0.7275   -0.2872 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6650    1.4106    2.1919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0371    0.1885    0.1227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3425    0.7172    0.1091 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7583   -1.6053   -0.4497 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3645   -0.9841    1.0581 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7977   -2.3568    0.7392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2818    1.3993   -1.1325 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1446   -1.9245    0.2177 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0630    1.8132   -1.6358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3516    0.3660   -1.3529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1895    1.1886    0.2454 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1004   -0.8865   -0.7057 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0559    0.1077   -1.7336 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6910    0.7645   -0.2137 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9338    1.9063    0.9458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5219    1.6797    0.2260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6815    0.8595   -1.3741 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1328    1.1283    3.1055 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9326    2.4695    2.2719 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5997    0.8483    2.1506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0097    1.5202   -0.2153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4458    0.5902    1.1909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6181   -0.2021   -0.4165 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  9  1  0  0  0  0
  2 15  1  0  0  0  0
  2 18  1  0  0  0  0
  3 14  2  0  0  0  0
  4 20  1  0  0  0  0
  4 21  1  0  0  0  0
  5 20  2  0  0  0  0
  6 10  2  0  0  0  0
  6 11  1  0  0  0  0
  6 14  1  0  0  0  0
  7 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8  9  1  0  0  0  0
  8 16  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 17  2  3  0  0  0
 10 12  1  0  0  0  0
 10 24  1  0  0  0  0
 11 13  2  0  0  0  0
 11 25  1  0  0  0  0
 12 26  1  0  0  0  0
 13 27  1  0  0  0  0
 14 15  1  0  0  0  0
 15 28  1  0  0  0  0
 15 29  1  0  0  0  0
 16 30  1  0  0  0  0
 16 31  1  0  0  0  0
 16 32  1  0  0  0  0
 17 19  1  0  0  0  0
 17 33  1  0  0  0  0
 18 20  1  0  0  0  0
 18 34  1  0  0  0  0
 18 35  1  0  0  0  0
 19 36  1  0  0  0  0
 19 37  1  0  0  0  0
 19 38  1  0  0  0  0
 21 39  1  0  0  0  0
 21 40  1  0  0  0  0
 21 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70615677

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.16
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 0.42
15 0.34
17 -0.29
18 0.34
19 0.14
2 -0.56
20 0.66
21 0.28
24 0.15
25 0.15
26 0.15
27 0.15
3 -0.57
33 0.15
4 -0.43
5 -0.57
6 0.09
7 0.08
8 0.14
9 -0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 16 hydrophobe
1 19 hydrophobe
1 2 acceptor
1 3 acceptor
1 5 acceptor
6 6 7 10 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
0435827D00000001

> <PUBCHEM_MMFF94_ENERGY>
48.6466

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.538

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 17967531306952830056
11089746 13 17988923371096979366
11646440 116 18410581690629281321
11719270 70 18040996224261006979
125118 31 18273497870765356049
13533116 47 18339920412271807458
13668630 136 8358254852867636409
13685833 64 11674875584957926984
13968360 50 15051739655363991716
14123256 10 12751238095070346237
14170010 4 18409448085408418245
14251764 18 16660363692424444908
14251764 46 18333452036799103014
15475509 35 14707471613015896568
18006028 8 8070024459240688911
18335252 114 16415478268707401376
20157964 124 16917069962834191796
21033648 29 18270388525512790192
21150785 3 16128653055657302325
21267235 1 17603868867343099678
21641784 216 13901642856115999178
220451 1 15430036586629072234
22224240 67 18333166180444326715
23402539 116 18409165537143421703
23559900 14 18337393838099326524
2916195 48 18272929427775038057
300161 21 18272086098320048959
33382 64 13190328055296826280
33532 11 13262393363038125833
335352 9 18114186349434406982
34797466 226 16845576417517878148
3545911 37 18407762529719505078
4072396 5 17967246499207766994
4325135 7 15195567892411358553
4340502 62 18407757032156240818
465052 167 15140675874285759682
5104073 3 18116431445458329369
5283156 175 13901913289000491532
5385378 56 18114461154438137875
59755656 215 18335707105162522110
59755656 520 16370727063040757243
8209 1 18260832587591826229

> <PUBCHEM_SHAPE_MULTIPOLES>
402.82
21.46
1.35
1.13
26.33
0.04
-0.21
6.34
-1.99
-0.82
-0.49
-1.43
0.33
1.54

> <PUBCHEM_SHAPE_SELFOVERLAP>
816.099

> <PUBCHEM_SHAPE_VOLUME>
235.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$