68773251
  -OEChem-04262414063D

 35 35  0     0  0  0  0  0  0999 V2000
    0.0656    0.6635    0.0422 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8577   -1.5206    0.1922 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7744   -0.1929   -0.2963 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1609    0.4108   -0.0710 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7835    0.2791    0.7696 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1588   -0.0832   -1.1062 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4299   -0.3396    0.5672 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3120    0.3775    0.3919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6923    0.3827    0.0479 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0131   -0.3090    0.2033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7157    1.3141   -0.1276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9831   -0.9814    0.0468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3049    0.8396    0.2344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0300    0.8813   -0.3043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2972   -1.4143   -0.1297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3208   -0.4829   -0.3052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2117    0.1754   -0.1551 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8459   -1.2880   -0.2778 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4096    0.0870   -1.2928 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1028    1.5045   -0.1188 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5236    0.1484    0.9297 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7193    1.3739    0.7548 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1473   -0.0061    1.7641 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2653   -1.1717   -1.0605 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1424    0.3621   -0.9271 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8416    0.1892   -2.1179 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3894   -1.4260    0.5840 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3330    1.4621    0.3804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5062    2.3810   -0.1305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2113   -1.7323    0.1949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1875    1.8039    0.7237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8270    1.6064   -0.4411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5246   -2.4764   -0.1274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3441   -0.8199   -0.4420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2423   -0.7636   -0.6906 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 17  1  0  0  0  0
  2 10  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 18  1  0  0  0  0
  3 19  1  0  0  0  0
  4  6  1  0  0  0  0
  4 20  1  0  0  0  0
  4 21  1  0  0  0  0
  5  7  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7  8  2  3  0  0  0
  7 27  1  0  0  0  0
  8 10  1  0  0  0  0
  8 28  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 29  1  0  0  0  0
 12 15  2  0  0  0  0
 12 30  1  0  0  0  0
 13 17  2  3  0  0  0
 13 31  1  0  0  0  0
 14 16  2  0  0  0  0
 14 32  1  0  0  0  0
 15 16  1  0  0  0  0
 15 33  1  0  0  0  0
 16 34  1  0  0  0  0
 17 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68773251

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.23
10 0.71
11 -0.15
12 -0.15
13 -0.18
14 -0.15
15 -0.15
16 -0.15
17 -0.07
2 -0.57
27 0.15
28 0.15
29 0.15
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
5 0.14
7 -0.29
8 -0.14
9 0.03

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 acceptor
1 6 hydrophobe
4 3 4 5 7 hydrophobe
6 9 11 12 14 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
2

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0419658300000001

> <PUBCHEM_MMFF94_ENERGY>
34.3804

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10066227 49 17774730745502114710
10087517 78 15936682675727401061
10968037 39 18261109677966109547
11315181 36 18342741827896371929
11524674 6 16487252188080595495
12091667 2 17967816042036299001
13288520 33 18413387653399214865
13533116 47 16660631926819030976
14123256 10 18187365436995821890
1420 363 17846780714933218145
14251764 18 17967529078122941762
14251764 46 18410291410673688213
14729087 3 11458416947164483399
14933364 13 18343582954033209496
15048467 5 15574716902670803344
15183329 4 15913609454478288958
15716309 27 14333407856755351392
15849732 13 18342458162544349892
17834076 25 16225765211723415096
18681886 176 18410850005635981136
21095086 128 16630804426450709015
21150785 3 18333735728258493748
21267235 1 18411702127854200651
21315759 40 14261348072210463853
21709351 56 18335692867192740925
220451 1 18186798067278505811
22224240 67 13984664772186015600
2297311 6 18130790053087798585
23035841 295 18412823581668181658
23081809 10 17749102258422631008
23402539 116 17313379016086443821
23521765 1 18342457041272866536
23559900 14 18340476846854565537
246663 6 16988567905448261548
328311 84 17275107241169329222
33532 11 16128379251391858862
335352 9 18408878530892600381
347723 3 12103846761232807710
3545911 37 18201717353440660810
42788 4 18412259540856344665
4325135 7 18260266351904086006
445580 37 18411985719459153500
5486654 2 18335137592060982226
5758199 1 17676488345887043664
57583515 80 17821730541565096432
59755656 215 18130791140210357854
59755656 520 18114175358803649738
6438161 24 18340487756831470670
7062679 117 18260829319507037139
8209 1 18410292510844757428

> <PUBCHEM_SHAPE_MULTIPOLES>
338.11
22.25
1.17
0.77
26.2
0.16
0.05
-0.14
5.26
-1.63
0
0.81
0
0.13

> <PUBCHEM_SHAPE_SELFOVERLAP>
678.098

> <PUBCHEM_SHAPE_VOLUME>
197.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$