62558
  -OEChem-10091912223D

 39 42  0     1  0  0  0  0  0999 V2000
    2.8393   -3.7797    0.2693 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4719    2.6805   -0.3018 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0992   -0.8772    0.2379 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1419    1.1740    0.0307 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2479   -0.1942   -0.0215 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0352   -2.5942    0.2165 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2011    2.0206   -0.2397 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7170   -1.3580    0.7042 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2037    0.6166   -0.7493 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4903   -3.2916   -1.0325 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9524    2.3975    1.0039 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8809    0.1523   -0.0085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3769    0.3580    0.1541 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6942   -0.4516   -1.0695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0203    0.3266    0.7696 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3193    0.8168   -1.0988 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0904   -0.1691    1.0950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8229    0.8387    0.0179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0326    1.1600   -1.0857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2614    0.1741    1.1082 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0049   -2.6978    0.5251 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3396    2.6067   -0.5261 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8021   -1.4735    0.5866 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5666   -1.2399    1.7835 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2144    0.1989   -0.6550 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980    0.6019   -1.8258 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2753   -2.8410   -1.6258 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7580   -3.8535   -1.5975 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4367    1.6182    1.5779 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5851    3.2316    1.5876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9136    1.2815    0.3212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4644   -0.0871   -1.7366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8971   -1.0025   -1.5517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0836    0.6902    1.8015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6640   -0.7121    0.7791 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8918    1.0670   -1.9863 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4922   -0.6601    1.9758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4662    1.6734   -1.9396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8333   -0.0640    2.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 10  1  0  0  0  0
  2  7  1  0  0  0  0
  2 11  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4 15  1  0  0  0  0
  4 18  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 12  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 21  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  7 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 16  2  0  0  0  0
 12 17  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 16 19  1  0  0  0  0
 16 36  1  0  0  0  0
 17 20  2  0  0  0  0
 17 37  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 38  1  0  0  0  0
 20 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
62558

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
12
29
3
18
27
19
7
13
11
17
30
28
10
16
6
22
25
8
5
14
2
24
4
26
20
15
23
9
21

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
33
1 -0.3
10 -0.05
11 -0.05
12 0.1
13 -0.05
14 -0.05
15 0.38
16 -0.15
17 -0.15
18 0.08
19 -0.15
2 -0.3
20 -0.15
21 0.1
22 0.1
27 0.1
28 0.1
29 0.1
3 -0.3
30 0.1
31 0.1
32 0.1
33 0.1
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.36
5 -0.84
6 -0.05
7 -0.05
8 0.46
9 0.46

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 cation
6 12 16 17 18 19 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

> <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>
0000F45E00000001

> <PUBCHEM_MMFF94_ENERGY>
69.6223

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.448

> <PUBCHEM_SHAPE_FINGERPRINT>
10090160 65 18339358677250701293
10906281 52 17458923633223435461
10912923 1 17989211426227435985
11405975 8 18196656190350576409
12107183 9 17766288570247713281
12730499 353 18337963375503873384
13167823 11 18343303622492923935
13533116 47 18341614794181317195
13955234 65 18411983542174056818
14289901 80 18271526412209463449
146900 427 18060425754607227849
17492 89 18268148665281250575
17859628 70 18339927008808862934
17980427 23 16952816322350279036
20645477 70 18334013861270931475
21049683 118 17910086321685890336
21054139 6 18127121094692242039
21285901 2 17603301544722665869
21618674 25 18334858367689449704
22182313 1 17604139333928260421
23402539 116 13479400717838072405
23557571 272 17240763939287906061
23559900 14 17968672578584269020
23566358 27 18413106139224876350
29717793 49 18337664210416661549
31174 14 18337108943632296558
312423 11 17987807297769576129
33824 294 18407761447461359066
4072396 5 15936957626585790065
4340502 62 18343018942890212400
4463277 69 18337672993182112015
495365 180 18411417332583089768
5104073 3 18261397698589518433
59755656 215 18187367627777276450
59755656 520 18196082460282417340
6025842 7 18411699889395634590
621550 34 18334008402130310132
6442390 28 18196091264579914288
6913067 236 18041263474490552053
7364860 26 18338801113829288698
9709674 26 18261681363603722235

> <PUBCHEM_SHAPE_MULTIPOLES>
383.13
11.11
3.27
1.13
18.17
2.96
-0.04
-1.28
-0.37
-6.67
-0.23
0.06
-0.03
0.12

> <PUBCHEM_SHAPE_SELFOVERLAP>
797.131

> <PUBCHEM_SHAPE_VOLUME>
219.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$