3080846
  -OEChem-04192402403D

 39 40  0     1  0  0  0  0  0999 V2000
   -1.0695    2.3588    0.3435 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4296    1.5880   -1.7304 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4876   -2.1533    0.6672 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8779   -1.0086   -0.1654 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3831   -0.7343   -0.0426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0735    0.2175    0.2624 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2015   -1.9754   -0.3882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7246   -3.1746    0.4239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2155   -3.3662    0.2932 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4275   -0.0039    0.1499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5235    1.4478   -0.5178 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9116   -0.7856   -0.8794 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2606    0.5840    1.0801 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2878   -0.9885   -0.9828 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6368    0.3812    0.9766 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1503   -0.4050   -0.0549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5603    3.5614   -0.2579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1279    4.4569    0.8226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6985   -1.2447   -1.2214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6960    0.0736   -0.7136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6292   -0.4148    0.9788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2957    0.4028    1.3252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1008   -2.1945   -1.4583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2642   -1.7906   -0.1961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9876   -3.0287    1.4794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2437   -4.0791    0.0876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6793   -1.9390    1.6462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8937   -4.1875    0.9426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9542   -3.6559   -0.7318 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2871   -1.2314   -1.6436 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8700    1.1998    1.8846 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6890   -1.5941   -1.7902 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3087    0.8364    1.6983 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2220   -0.5611   -0.1366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7391    4.0744   -0.7707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3438    3.3132   -0.9824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5132    5.3876    0.3969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9383    3.9500    1.3567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3603    4.6987    1.5652 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 17  1  0  0  0  0
  2 11  2  0  0  0  0
  3  4  1  0  0  0  0
  3  9  1  0  0  0  0
  3 27  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 19  1  0  0  0  0
  5  7  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 22  1  0  0  0  0
  7  8  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8  9  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 30  1  0  0  0  0
 13 15  2  0  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 18  1  0  0  0  0
 17 35  1  0  0  0  0
 17 36  1  0  0  0  0
 18 37  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3080846

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.43
10 -0.14
11 0.66
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 0.28
2 -0.57
27 0.36
3 -0.9
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
4 0.27
6 0.2
9 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 2 acceptor
1 3 cation
1 3 donor
6 10 12 13 14 15 16 rings
6 3 4 5 7 8 9 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>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
002F028E00000001

> <PUBCHEM_MMFF94_ENERGY>
29.8847

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 17688892838440372028
11646440 116 18412266147465455809
116883 192 18411985788278175126
12173636 292 18194680371823240356
12532896 13 18052535478376877188
12553582 1 18193573369651063679
12730499 353 17547021723669660113
12788726 201 18335140920866150698
13083527 12 16971090351464596098
13134695 92 18051683649176172407
13140716 1 18264491856715347106
13294875 104 17550368654132670344
136203 1 18410573972409247209
13681431 1 17829337126172746332
13955234 65 17256818213671784827
14178342 30 18264475222992500186
14955137 171 17546735214900918912
15490181 7 18051418361809789803
16945 1 18410017636810930478
18186145 218 10954274347437883230
18785283 64 17254289920594649697
19049666 15 18200029534916133214
19591789 44 17906459826972559427
20510252 161 18412257328937741760
20600515 1 18044356430442048716
20711985 344 18408603651904202042
21029758 11 18266448996408846255
21041028 32 18192445266968927539
21524375 3 17695335989158027540
23402539 116 18339066194330839918
23419403 2 17629175359880032345
23557571 272 18337104678961945044
23558518 356 18268703918378782908
23559900 14 18410005551400830486
25 1 17625255317401296132
2748010 2 18196646521899060558
3084891 72 18409439272441787247
3091708 16 9348049500182202489
350125 39 17975696082594867115
4175511 71 18121513594112368067
458136 41 17545333972956571953
532947 4 17259913343135819508
5902787 121 17899970831304916802
59755656 520 18121779418038471588
6442390 28 18051141297833570657
7364860 26 17473265851958563083
81228 2 18333735718982808888
84936 182 17262150333696358144

> <PUBCHEM_SHAPE_MULTIPOLES>
353.71
5.61
4.85
1.06
4.59
5.07
-0.16
-2.85
0.37
-6.58
0.88
0.4
0.24
0.38

> <PUBCHEM_SHAPE_SELFOVERLAP>
729.013

> <PUBCHEM_SHAPE_VOLUME>
201.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$