59895581
  -OEChem-04242413063D

 37 39  0     0  0  0  0  0  0999 V2000
    0.0615    2.2382   -0.2038 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1762   -0.4401   -0.5537 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1591    0.4743   -0.6479 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1930   -0.7501   -0.1192 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3986   -0.1011    0.1831 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9751    0.0749   -0.2696 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4013    2.1580    0.2309 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4649    1.3525    0.3490 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0777    1.5685   -0.0850 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1659   -2.1422   -0.2706 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5685   -0.8611    0.3302 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4724    3.6425    0.4027 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3379   -2.8854   -0.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5373   -2.2468    0.1784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4836    0.1370   -0.3277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1154   -0.5336    0.3096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4922    1.0948   -0.4324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7908   -1.1561    0.0958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8081    0.7595   -0.1138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1067   -1.4913    0.4146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5221   -0.8924    0.6509 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4383    1.7769    0.5806 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2417   -2.6637   -0.5045 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5169   -0.3825    0.5645 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8217    3.9641    1.2224 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4885    3.9802    0.6328 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1535    4.1491   -0.5141 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3128   -3.9649   -0.2397 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4483   -2.8267    0.2941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0230    1.3311   -1.1723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2655    2.1060   -0.7607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0310   -1.9274    0.1889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5854    1.5140   -0.2009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3343   -2.5024    0.7418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0388   -1.2717   -0.2362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5556   -1.6597    1.4319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0705   -0.0241    1.0318 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2  3  1  0  0  0  0
  2  6  2  3  0  0  0
  3 15  1  0  0  0  0
  3 30  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  2  0  0  0  0
  5  8  1  0  0  0  0
  5 11  2  0  0  0  0
  6  9  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  8 22  1  0  0  0  0
 10 13  1  0  0  0  0
 10 23  1  0  0  0  0
 11 14  1  0  0  0  0
 11 24  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 13 14  2  0  0  0  0
 13 28  1  0  0  0  0
 14 29  1  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 16 19  2  0  0  0  0
 16 20  1  0  0  0  0
 16 21  1  0  0  0  0
 17 19  1  0  0  0  0
 17 31  1  0  0  0  0
 18 20  2  0  0  0  0
 18 32  1  0  0  0  0
 19 33  1  0  0  0  0
 20 34  1  0  0  0  0
 21 35  1  0  0  0  0
 21 36  1  0  0  0  0
 21 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
59895581

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
5
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.57
10 -0.15
11 -0.15
12 0.14
13 -0.15
14 -0.15
15 0.1
16 -0.14
17 -0.15
18 -0.15
19 -0.15
2 -0.49
20 -0.15
21 0.14
22 0.15
23 0.15
24 0.15
28 0.15
29 0.15
3 -0.46
30 0.4
31 0.15
32 0.15
33 0.15
34 0.15
4 0.09
5 0.03
6 0.36
7 -0.12
8 -0.18
9 0.56

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 acceptor
1 3 donor
6 15 16 17 18 19 20 rings
6 4 5 10 11 13 14 rings
6 4 5 6 7 8 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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>
24

> <PUBCHEM_CONFORMER_ID>
0391EF1D00000001

> <PUBCHEM_MMFF94_ENERGY>
78.9634

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.475

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 18267586793755264054
11405975 8 18412267233685980457
114674 6 18260546723328013530
12107183 9 18126294034721121833
12236239 1 17489586774975567151
12507560 40 18408319999816837813
12553582 1 18269541781063448038
12596602 18 16917062308527802371
12616971 3 17989485243150785863
12730499 353 18264779928893654104
13009979 54 17774452555489173680
13140716 1 18196079174457920704
13402501 40 18334014969066863562
13533116 47 18412266168523495985
13583140 156 18336816516573507551
13785724 45 17912941490725866407
138480 1 18411416211570680080
13911852 28 18195241126885083327
13955234 65 18340766052329271512
14341114 176 18412548712625322843
14790565 3 17904766935870648516
14866123 147 17115509537272675178
15042514 8 17835237844897723202
15196674 1 18409448072802883285
15250474 111 18057874926354695199
15352361 1 18337671914654573555
15475509 35 17168405113745388288
15475509 84 17988648436950065689
15927050 60 17981605181043586494
17492 89 18338516460334932947
17844677 252 18412832365477734049
18785283 64 18262796393149019380
1979834 28 17988921141983202726
20028762 73 18201714072550910407
20645477 70 18335136509591820058
20739085 24 18189330337511408004
20832881 197 18189054205051481483
21033648 29 17344887651704466315
21049683 271 18334022705146930940
21065198 57 18410292527908595069
21065199 12 18336264639140772145
21065201 7 17385999568720507545
21197605 99 18122631823256021675
21267235 1 18340773637689960694
21344244 78 18059846260033620313
21859007 373 17678155154408070925
221490 88 18408886222245103628
23557571 272 17385997382413550933
23559900 14 18410004425602200457
239999 70 18260830397485949066
3004659 81 18040720221404856054
314173 41 18410858716151573022
33824 294 18410008862382519002
3421961 26 18411417306612682760
4015057 19 18340474660884795701
4073 2 18114467876415163171
4214541 1 18337390448869015325
46194498 28 17676491669896526940
465052 167 18342742884126264294
5104073 3 18341046320230203201
6443956 14 18409731725354432260
7495541 125 18334577932121009798
8272917 22 18341054111458957612
8863177 126 18115038492864459707
9709674 26 18261958560914487707
9999458 23 18339364196816407628

> <PUBCHEM_SHAPE_MULTIPOLES>
416.34
12.25
3.17
0.72
16.04
1.32
-0.01
-5.17
-2.28
-4.51
-0.25
0.16
0
0.75

> <PUBCHEM_SHAPE_SELFOVERLAP>
913.718

> <PUBCHEM_SHAPE_VOLUME>
224.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$