7100780
  -OEChem-04252416593D

 30 32  0     0  0  0  0  0  0999 V2000
    1.1357   -0.2167   -0.0316 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4767    2.1215    0.1496 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1609    0.1849   -0.0028 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8963    1.8805    0.1346 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5146    1.9258    0.1362 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0076   -1.2712   -0.1126 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5793    0.0777    0.0149 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4979   -0.0258   -0.0145 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2141    0.6109    0.0354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3722    0.8883    0.0520 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1590    0.6974    0.0387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7641    0.6119   -0.4914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5510   -1.2354    0.4845 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5944   -1.4127   -0.1253 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    0.7337    0.0467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9207   -0.1670   -0.5282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7075   -2.0143    0.4477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8924   -1.4802   -0.0587 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8577   -1.9798   -0.1699 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8815    0.0704   -0.0054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1745   -0.8239   -0.1210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8066    1.6309   -0.8672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6631   -1.6825    0.9215 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7251   -2.0602   -0.1776 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6447    1.8154    0.1331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8431    0.2485   -0.9232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6884   -3.0341    0.8210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7934   -2.0861   -0.0856 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9819   -3.0543   -0.2557 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8162    0.6196    0.0391 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 11  1  0  0  0  0
  2 10  2  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  3 21  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  2  0  0  0  0
  5 11  2  0  0  0  0
  6 19  2  0  0  0  0
  6 20  1  0  0  0  0
  7 10  1  0  0  0  0
  7 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8  9  1  0  0  0  0
  8 14  2  0  0  0  0
  8 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 22  1  0  0  0  0
 13 17  2  0  0  0  0
 13 23  1  0  0  0  0
 14 19  1  0  0  0  0
 14 24  1  0  0  0  0
 15 20  2  0  0  0  0
 15 25  1  0  0  0  0
 16 18  2  0  0  0  0
 16 26  1  0  0  0  0
 17 18  1  0  0  0  0
 17 27  1  0  0  0  0
 18 28  1  0  0  0  0
 19 29  1  0  0  0  0
 20 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
7100780

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.28
10 0.54
11 0.54
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 0.16
2 -0.57
20 0.16
21 0.37
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.49
30 0.15
4 -0.34
5 -0.34
6 -0.62
7 0.09
8 0.05
9 0.43

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 2 acceptor
1 3 donor
1 6 acceptor
5 1 4 5 9 11 rings
6 6 8 14 15 19 20 rings
6 7 12 13 16 17 18 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>
4

> <PUBCHEM_CONFORMER_ID>
006C596C00000001

> <PUBCHEM_MMFF94_ENERGY>
52.1632

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.446

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18271231825309378624
10354089 29 12463570682010197582
10835480 77 18410283731420694133
11315181 36 18273216413342463137
11524674 6 16989125370676264279
11796584 16 18040995159098360275
12107183 9 17617941331371358296
12236239 1 17989207044559063921
12516196 113 18272649052141091664
12555020 224 18409439315892490463
12596602 18 17203612588205134386
12633257 1 15482663602390339864
12760667 363 18343302566009934507
13167823 11 18411135822951169762
13288520 33 18410856564604747885
13402501 40 18409731763624626647
13533116 47 18272932769117332104
13685833 64 18409169935131988203
13740256 8 18410857672078536784
13862211 1 18409165481319532474
13955234 65 18057038232133594032
1420 363 18343304772921667078
14251718 22 18186801396031049644
14251752 14 17385994040907557365
14251764 18 18202569484528435657
14341114 176 18410859875570826445
14461889 52 18339353171914427170
14848160 23 18411416215358738498
15048467 5 8718829786173775551
15183329 4 18114175307606218979
15196674 1 18410575071788765554
15352361 1 18410856564161603721
17834072 33 18334579070345424092
17844677 252 18411987961458371288
17857418 61 18411699889437916947
17870717 6 17821446872614659755
18222031 100 17894910733049658220
193927 3 18272099283167897687
19784866 240 18411987953078985041
200 152 18202562887063179441
20028762 73 18060415858713285303
20374829 77 18260545623799937329
20403669 9 18341900679562180063
20645477 70 18407759257133520144
21150785 3 15502380062348747507
21236236 1 18341895143771458433
21267235 1 18412269436418705558
21623969 137 18059858359188893630
21682296 61 17987808401508034910
221490 88 18263087780551163473
2215653 11 18409440393538579759
23035841 295 18261110768682120099
23198884 109 15213298621526831063
23402539 116 18408882941043102965
23522609 53 18123503602479407913
23559900 14 18336820992066839281
239999 70 18410575085517946034
293599 30 8430313541399317360
29717793 49 18113339708591189948
3004659 81 18113899360268229386
314194 84 18131345315213095534
329604 57 18411985762740817484
335352 9 18409728453190869685
3421961 26 18341891943662230864
351380 3 18343862221001084679
4073 2 18114186379499184450
4214541 1 18409729534947738365
4325135 7 18260833722207023572
465052 167 18202567272230089734
5104073 3 18201717302402227024
542803 24 13262394458227872839
559249 180 18411698756331142991
5718773 13 18270113669181838119
59682541 35 18272639161817768738
59755656 215 18259981553008238483
59755656 520 18191584139191407229
7495541 125 17917988399774180232
9709674 26 18116998995348111131

> <PUBCHEM_SHAPE_MULTIPOLES>
379.93
16.42
2.01
0.65
0.54
0.13
0.01
7.71
1.2
-0.09
-0.13
-0.25
0.05
0.54

> <PUBCHEM_SHAPE_SELFOVERLAP>
836.542

> <PUBCHEM_SHAPE_VOLUME>
203

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$