15346429
  -OEChem-10101916063D

 34 35  0     0  0  0  0  0  0999 V2000
    1.5755    0.4030    0.5092 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6586    0.2405    0.7804 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2532   -1.1601   -1.1904 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0016   -0.0287   -0.3574 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6172   -0.2321   -0.0388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3337    0.0859    0.5107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4981   -1.2945   -0.2395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0944    0.9895    0.4367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8565   -1.1355    0.0352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4526    1.1483    0.7114 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9512    0.2934    0.2893 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7992   -0.3987   -0.3248 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5445    1.1377   -0.6226 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6598   -0.6545    0.9934 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9177    1.0284   -0.8419 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0331   -0.7637    0.7742 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6619    0.0778   -0.1435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5738   -0.5324    0.0052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8736    0.1976   -0.0714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4393    0.5979   -1.2154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1410   -2.2555   -0.6007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4342    1.8391    0.5904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5031   -1.9962   -0.1074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8193    2.1028    1.0790 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9651    1.8779   -1.1654 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1702   -1.3086    1.7079 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4019    1.6869   -1.5580 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6017   -1.5084    1.3249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1967   -0.7076   -1.0109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7361   -1.4971    0.4993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3848    0.4080    0.8643 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3559   -0.7360    0.2086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3880    1.1234   -1.2037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9727    0.4123   -2.1764 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  2  6  1  0  0  0  0
  2 18  1  0  0  0  0
  3 12  2  0  0  0  0
  4 17  1  0  0  0  0
  4 32  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  5 12  1  0  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7  9  1  0  0  0  0
  7 21  1  0  0  0  0
  8 10  2  0  0  0  0
  8 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 25  1  0  0  0  0
 14 16  2  0  0  0  0
 14 26  1  0  0  0  0
 15 17  2  0  0  0  0
 15 27  1  0  0  0  0
 16 17  1  0  0  0  0
 16 28  1  0  0  0  0
 18 19  1  0  0  0  0
 18 29  1  0  0  0  0
 18 30  1  0  0  0  0
 19 20  2  0  0  0  0
 19 31  1  0  0  0  0
 20 33  1  0  0  0  0
 20 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
15346429

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 -0.23
10 -0.15
11 0.08
12 0.63
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 0.08
18 0.42
19 -0.29
2 -0.36
20 -0.3
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
3 -0.57
31 0.15
32 0.45
33 0.15
34 0.15
4 -0.53
5 0.09
6 0.08
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 2 acceptor
1 20 hydrophobe
1 3 acceptor
1 4 donor
6 11 13 14 15 16 17 rings
6 5 6 7 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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>
00EA2AFD00000001

> <PUBCHEM_MMFF94_ENERGY>
66.7913

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.446

> <PUBCHEM_SHAPE_FINGERPRINT>
10354089 29 18186803591397576424
11315181 36 18342182193319969729
11963148 33 18060411439297601911
12011746 2 18131632292301212633
12091667 2 17385725807916400459
12107183 9 17612868202212041920
12236239 1 18186522132783193787
12516196 113 14490192721454860022
12916748 109 10375877389274539496
13073987 5 9439138536663925158
13533116 47 17822003177726245122
13862211 1 18060698403547256155
13914758 101 17677045751048468845
14123256 10 17704353269412583957
1420 363 16200434684823865727
14251752 14 18261104163217734021
14251764 18 18202847639184358970
14251764 46 18202565076873956106
14933364 13 17240199928725397565
15048467 5 16588020213195895957
15183329 4 18187361013554384697
15716309 27 11743836976570944989
17834076 25 18272652350739076943
19141452 34 14345801573604324195
19489759 90 17060625495001441699
21033648 29 16733255858954254244
21065198 48 18261674762217642616
21267235 1 18412834589927661730
21304253 13 13984664754811221487
220451 1 13912320200832935321
22224240 67 17203602696831991726
23035841 295 11815893466612243949
23402539 116 18343578573287770071
23536379 177 17240761779325329585
23559900 14 17916295212218669105
23569943 247 15481015331634687214
29717793 49 18411704287990551252
300161 21 18333729152146631394
3004659 81 18408322198734617784
335352 9 18272370896894467613
34797466 226 12468643803213160722
3545911 37 18060703883456287254
4073 2 16515694389332767936
4325135 7 18131069325363218181
54446538 1 18409452488124650896
59755656 215 17489875920785117470
59755656 520 18040428919738449795
8209 1 18410856563934769865

> <PUBCHEM_SHAPE_MULTIPOLES>
388.11
18.25
1.17
0.97
10.01
0.01
0.06
2.44
2.8
-0.18
0.08
0.15
0.03
-0.43

> <PUBCHEM_SHAPE_SELFOVERLAP>
828.746

> <PUBCHEM_SHAPE_VOLUME>
213.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$