126831924
  -OEChem-06192423273D

 33 33  0     1  0  0  0  0  0999 V2000
    0.5819   -3.2968   -0.6109 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2916   -2.1875   -0.4882 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.3653   -1.4023   -1.6668 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.3651   -1.8019    1.7930 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5482    1.4429   -1.2157 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2542   -0.1334    0.4360 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1357    1.4247    0.6314 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8891    0.8558   -0.6036 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1376    1.4066   -1.3100 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2120    1.8793   -0.3355 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5561    0.7697    0.6509 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3119    0.2663    1.3719 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0180    1.9691   -0.0146 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5633   -1.3266    0.6717 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0473   -2.0642   -0.5390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3404    1.2032   -0.0307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3829    0.6353    0.8654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6030    0.3598    0.3947 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2436    0.4355   -1.3688 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8644    2.2251   -1.9862 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5630    0.6109   -1.9356 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8681    2.7677    0.2064 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1104    2.1723   -0.8902 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0241   -0.0619    0.1092 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2881    1.1325    1.3807 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5775   -0.5825    2.0121 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9009    1.0454    2.0238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2984    2.6635   -0.8014 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5580    2.5490    0.7405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0542    1.1879    1.6161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1404    0.4457    1.9052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3576   -0.0553    1.0546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8838    0.5339   -0.6380 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2 15  1  0  0  0  0
  3 15  1  0  0  0  0
  4 14  2  0  0  0  0
  5 16  2  0  0  0  0
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  6 14  1  0  0  0  0
  7 13  1  0  0  0  0
  7 16  1  0  0  0  0
  7 30  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
  8 19  1  0  0  0  0
  9 10  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 11  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 12  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 14 15  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 31  1  0  0  0  0
 18 32  1  0  0  0  0
 18 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
126831924

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.34
12 0.3
13 0.3
14 0.57
15 1.08
16 0.62
17 -0.14
18 -0.3
2 -0.34
3 -0.34
30 0.37
31 0.15
32 0.15
33 0.15
4 -0.57
5 -0.57
6 -0.66
7 -0.73
8 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 18 hydrophobe
1 4 acceptor
1 5 acceptor
1 7 donor
6 6 8 9 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
078F4D3400000001

> <PUBCHEM_MMFF94_ENERGY>
32.7049

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.372

> <PUBCHEM_SHAPE_FINGERPRINT>
10922049 32 18411706473907416940
11067466 332 18410862018891694385
11578080 2 17127898194681834928
12715332 25 18342737412532587946
13836976 161 18335423508535069413
14617773 55 17975671081901220048
15775835 57 18335704991611168969
15848700 24 11097850834739722065
15906896 17 18046353195251048810
16945 1 18196928877591687898
17990270 104 18049162164171152489
18721546 61 18194126449890639882
20261772 1 18265903625677258019
20602899 9 17489044724638944022
20645476 183 17242756400354785628
20645477 70 18263360305422846485
21524375 3 18335424598860546584
22620623 9 17697061466836775004
23419403 2 17327524202738770114
23557571 272 17627517360954763976
23558518 356 17327459636321959328
276578 36 18272653428485958320
3060560 45 18335430070591236468
427121 178 17988926673494300721
458136 41 18270978859518352835
6438718 38 17914056657604024487
7364860 26 18053385396549159585
81228 2 17833537277860442744
81539 233 18334014973704176541

> <PUBCHEM_SHAPE_MULTIPOLES>
326.91
5.64
2.79
1.34
4.17
2.19
0.01
-3.45
1.05
-0.28
-0.66
-0.35
0.29
-0.29

> <PUBCHEM_SHAPE_SELFOVERLAP>
659.419

> <PUBCHEM_SHAPE_VOLUME>
190.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
