59878985
  -OEChem-10101915343D

 38 39  0     1  0  0  0  0  0999 V2000
   -1.8833    1.4460   -0.5588 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8824    1.4455    0.5590 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6172    1.4472    0.2649 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6162    1.4471   -0.2649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7142    0.2021   -0.2889 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7139    0.2020    0.2889 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6712    2.7403    0.3298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6713    2.7412   -0.3294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5173   -0.9480   -1.0531 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5172   -0.9484    1.0526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6738    0.2110    0.7233 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6739    0.2117   -0.7230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2800   -2.0894   -0.8052 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2807   -2.0893    0.8047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4365   -0.9302    0.9713 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4373   -0.9290   -0.9711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2397   -2.0804    0.2071 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2407   -2.0795   -0.2072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6253    1.4370   -1.6275 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6243    1.4364    1.6277 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7282    1.4511   -1.3472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7291    1.4510    1.3472 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8632    2.9392   -0.7305 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1047    3.5984    0.7114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8637    2.9397    0.7308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6318    2.7236   -0.8569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1043    3.5992   -0.7106 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6318    2.7222    0.8570 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7712   -0.9700    1.8426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7716   -0.9690   -1.8433 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8431    1.0807   -1.3504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8432    1.0798    1.3510 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1271   -2.9853    1.3988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1262   -2.9852   -1.3997 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1818   -0.9234   -1.7618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1809   -0.9252    1.7623 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8343   -2.9681   -0.4011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8328   -2.9693    0.4010 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  1  0  0  0  0
  1  8  1  0  0  0  0
  1 19  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 20  1  0  0  0  0
  3  4  2  3  0  0  0
  3 22  1  0  0  0  0
  4 21  1  0  0  0  0
  5  9  2  0  0  0  0
  5 11  1  0  0  0  0
  6 10  2  0  0  0  0
  6 12  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  7 28  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 13  1  0  0  0  0
  9 30  1  0  0  0  0
 10 14  1  0  0  0  0
 10 29  1  0  0  0  0
 11 15  2  0  0  0  0
 11 32  1  0  0  0  0
 12 16  2  0  0  0  0
 12 31  1  0  0  0  0
 13 17  2  0  0  0  0
 13 34  1  0  0  0  0
 14 18  2  0  0  0  0
 14 33  1  0  0  0  0
 15 17  1  0  0  0  0
 15 36  1  0  0  0  0
 16 18  1  0  0  0  0
 16 35  1  0  0  0  0
 17 38  1  0  0  0  0
 18 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
59878985

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
82
9
60
25
91
5
57
11
93
68
71
84
21
27
6
72
74
49
86
83
17
47
61
89
62
103
50
59
24
67
16
64
88
20
48
53
28
44
96
18
52
26
75
39
69
22
58
101
99
14
94
4
46
45
30
54
35
77
10
73
2
85
23
32
42
33
63
31
100
3
7
95
80
8
56
51
66
87
43
65
38
15
97
12
34
55
41
102
98
70
40
36
78
90
37
29
13
92
81
19
76
79

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 0.28
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
2 0.28
21 0.15
22 0.15
29 0.15
3 -0.29
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
37 0.15
38 0.15
4 -0.29
5 -0.14
6 -0.14
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0391AE4900000001

> <PUBCHEM_MMFF94_ENERGY>
43.3554

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.298

> <PUBCHEM_SHAPE_FINGERPRINT>
10616163 171 18338235946987388726
10928967 22 18410862057198902862
10968037 57 18343304760422101323
11405975 8 18341894065323418633
11552529 35 17345189119996740471
12107183 9 18199764552714060313
12553582 1 18410849966870518311
12633257 1 17989218031570534915
13533116 47 18129096913304220611
14251710 61 18410857659151443335
14251757 5 18049725118335905244
14767858 380 18189071909908768420
15239191 94 18411417314864929130
15375462 189 18129099090314511185
15537594 2 18337403698278952347
1813 80 17604148237617173413
18915474 69 18334298634972312702
20281475 54 18410575084679214980
20291156 8 18410854364911514304
20403669 9 18341896281568487991
20442098 301 18271516576375386268
20645477 70 18339625845812233453
21634736 98 18409447003350660848
21713013 43 17968095270528732414
221490 88 18410012143774540848
23379529 103 18126856984696220070
235170 7 15936408939875958039
23559900 14 18411125935747063592
23566358 27 18336836410456229964
2871803 45 18260822735005524651
312423 11 18409740576934214029
314173 41 18341054008574914868
4283 87 18410004468251699658
5104073 3 18342172229064603568
5486654 36 18338805502563458473
58051976 100 18335700494933546925
88748 71 18189619345665395154
9709674 26 18262518203283752529

> <PUBCHEM_SHAPE_MULTIPOLES>
370.43
10.25
3.09
1.04
0.01
0.76
0
-6.07
0
0
0
0
-0.27
0.12

> <PUBCHEM_SHAPE_SELFOVERLAP>
775.147

> <PUBCHEM_SHAPE_VOLUME>
200.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$