6141494
  -OEChem-04242409423D

 36 38  0     1  0  0  0  0  0999 V2000
    1.7027   -2.3859   -0.6759 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7925    1.5384    0.4178 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9576   -0.8042   -0.9338 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2835   -0.8453    0.3280 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6017    0.0151    1.1014 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9407   -1.6350    0.2411 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1535   -0.7985    0.1717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9937    0.0638   -0.7024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7490    0.5622    0.5743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9577   -2.6627    1.3911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0906    0.4443   -1.4765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6410    1.4963    1.1273 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4953   -1.3010   -0.1424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9680    1.3750   -0.9104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7491    1.8929    0.3682 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5736   -0.2946    0.0736 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8246   -0.5569   -0.3328 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9640    0.3649   -0.1798 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2137    0.1264   -0.6009 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9308    1.2883   -0.2280 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0219    2.1166    0.3883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8649   -2.2187   -0.6868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8178   -1.3491   -1.7745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8492   -3.2966    1.3312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0753   -3.3105    1.3593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9675   -2.1607    2.3655 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2256    0.0622    0.7819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2583    0.0408   -2.4686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4797    1.9047    2.1199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8367    1.7009   -1.4772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4488    2.6149    0.7814 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3195    0.6428    0.5575 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0513   -1.5036   -0.8180 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5988   -0.7465   -1.1085 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9789    1.4961   -0.3882 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0881    3.0975    0.8362 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2 18  1  0  0  0  0
  2 21  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 23  1  0  0  0  0
  4  6  1  0  0  0  0
  4 13  1  0  0  0  0
  4 27  1  0  0  0  0
  5  7  2  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 22  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  2  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 14  1  0  0  0  0
 11 28  1  0  0  0  0
 12 15  1  0  0  0  0
 12 29  1  0  0  0  0
 13 16  1  0  0  0  0
 14 15  2  0  0  0  0
 14 30  1  0  0  0  0
 15 31  1  0  0  0  0
 16 17  2  0  0  0  0
 16 32  1  0  0  0  0
 17 18  1  0  0  0  0
 17 33  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 34  1  0  0  0  0
 20 21  2  0  0  0  0
 20 35  1  0  0  0  0
 21 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6141494

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.57
11 -0.15
12 -0.15
13 0.62
14 -0.15
15 -0.15
16 -0.14
17 -0.11
18 0.09
19 -0.15
2 -0.28
20 -0.15
21 -0.01
23 0.27
27 0.37
28 0.15
29 0.15
3 0.03
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
4 -0.73
5 -0.57
6 0.48
7 0.01
8 -0.15
9 0.23

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 3 donor
1 4 donor
3 3 5 7 cation
5 2 18 19 20 21 rings
5 3 5 7 8 9 rings
6 8 9 11 12 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
005DB63600000001

> <PUBCHEM_MMFF94_ENERGY>
33.6268

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.703

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 16225774020648650380
10014705 185 18410294748116796666
10595046 47 18130503051015536319
10740516 88 12462130391089328205
11089746 13 18272086119900094410
12403259 118 16298395647626003039
12596602 18 14201400491020393092
13103583 49 13334735712969584110
13288520 33 10015867582900534707
13402501 40 18408038511565348316
13540713 4 18264512657506634618
13551218 46 10737282441761445920
13631057 29 18336261366845879471
13668630 136 12175616287356078773
13673619 4 9151174255585895102
13690498 29 16987421200588449927
13862211 1 10087922965125302852
14123256 34 10159696914974834540
14251764 18 12251910295711739072
14251764 30 9223234044161934652
14528608 73 17989201551596455644
14556957 393 15123242077771291736
14950920 106 14201408208738637189
15183329 4 18130788945481900488
15188451 53 13695881358717578841
15348495 7 15792023310974020660
15716309 27 8214141858744387908
17780758 139 12251897097134820519
17870717 6 14549013270006263637
18335252 98 18342461448537540455
18608769 82 18340771554762795115
18643901 69 14907886216350591293
190975 80 8069738560700436044
193927 3 11383829385234110955
19784866 240 11023818488270333059
20281389 69 18113897156739068468
21033648 29 17095804296665409999
21298829 104 18411703141145593149
21307412 95 12535333598775126693
21401589 2 18260274057418573059
21585483 132 13685202803390344468
21637258 2 10807932648151899878
21774942 28 17703513186716013848
22288116 15 17703502302714640943
22765269 38 18259979353947546749
22950370 63 8502655917792234766
23198884 109 17847061069308632085
23424784 1240 11170452623316323984
23559900 14 13973665252923445587
270888 7 18410011018060586113
2748736 6 18411412938816085176
2767999 5 18334573546969982676
2838139 119 18343581828540696796
2916195 48 18334296461502518011
3014063 24 8069735274681644153
312425 54 12396303663976140717
314194 84 9079108973508638406
33382 64 10737278048716569420
351380 3 9583517611825544460
3663271 9 13118290269452733076
465052 167 8790594931825575960
5104073 3 17967813851497906066
5283384 27 17822282462702125453
5385378 56 17967811601082586130
543368 44 18342174445705505997
56616090 284 13398629467568079799
5718773 13 9078816477910246449
59682541 52 16415195646552162860
5969126 39 18122625217770380555
77188 2 17399511230691722530

> <PUBCHEM_SHAPE_MULTIPOLES>
405.49
18.56
2.31
1.11
15.39
0.67
0
-15.37
2.47
0.25
-0.57
-1.34
0.06
0.43

> <PUBCHEM_SHAPE_SELFOVERLAP>
882.729

> <PUBCHEM_SHAPE_VOLUME>
222.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$