192723
  -OEChem-04262405213D

 33 34  0     0  0  0  0  0  0999 V2000
   -0.0520    2.3430    0.5620 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4549    1.0452    0.2868 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5117   -1.6608   -0.2852 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5977    0.1304    0.4917 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1013   -1.0714   -0.1669 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1362    0.2989    0.1479 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3842   -1.8518   -0.2986 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4545    1.0233    0.2687 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6040   -0.9496   -0.4943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0655    1.0056    0.2886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1325   -1.7212   -0.2994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2892    0.3518    0.1445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3226   -1.0102   -0.1469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0415    3.2296   -0.5536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3318    1.0732   -0.8368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0763   -2.2359    0.8915 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5133   -2.4512    0.6116 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3147   -2.5423   -1.1475 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6253    1.6070   -0.6437 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4175    1.7202    1.1134 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5150   -1.5465   -0.3760 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6224   -0.5359   -1.5107 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4603    0.6685    0.4138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1641   -2.7849   -0.5235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0002    3.1891   -1.0796 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7713    2.9912   -1.2462 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1068    4.2466   -0.1803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7964    0.9478   -1.7845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8269    2.0486   -0.8527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1028    0.3051   -0.7303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4113   -3.0035    1.2997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0269   -2.7039    0.6216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2675   -1.4649    1.6445 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 14  1  0  0  0  0
  2 12  1  0  0  0  0
  2 15  1  0  0  0  0
  3 13  1  0  0  0  0
  3 16  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 23  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  2  0  0  0  0
  6  8  1  0  0  0  0
  6 10  2  0  0  0  0
  7  9  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 24  1  0  0  0  0
 12 13  2  0  0  0  0
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
 15 28  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
 16 31  1  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
192723

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
8
7
4
6
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.36
10 0.08
11 -0.15
12 0.08
13 0.08
14 0.28
15 0.28
16 0.28
2 -0.36
23 0.36
24 0.15
3 -0.36
4 -0.9
5 -0.14
6 -0.14
7 0.14
8 0.41
9 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 cation
1 4 donor
6 4 5 6 7 8 9 rings
6 5 6 10 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0002F0D300000001

> <PUBCHEM_MMFF94_ENERGY>
69.1686

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.552

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18412539920711294776
10967382 1 18339923688787963414
11132069 177 18343013376902695272
11680986 33 18340761658699007585
12032990 46 18340212972152745010
12382932 28 18412822478046079554
12423570 1 7942909000534760929
12730499 353 17539120663620149933
13140716 1 18412263908901459946
13296908 3 18342178873162790286
13380535 76 18269267972033531287
13538477 17 18188204282874563642
13897977 150 18342171146442485904
14115302 16 18189346688045007670
14790565 3 17111584831145465737
15219456 202 18343020003794880002
16945 1 18194684765542732594
193761 8 18051690246040132365
19591789 44 16679796766076889442
19868273 325 18409168817902193542
20588541 1 18341329977055405285
21029758 27 18263933313593251222
21339142 51 18408040693334160535
21501502 16 18192720153323510993
22802520 49 18129673993198872998
2334 1 18340486758984820150
23402539 116 18197484147858884125
23463225 33 18410856581447013418
23559900 14 18341327783144969922
25 1 18193263097477478053
2748010 2 18341611533604898110
3071541 158 18335979878034168741
3312278 4 18409732833224054970
353137 74 18121494661479860592
5104073 3 18412824681855134378
528886 8 18341323410008153346
54173680 148 18410296865277197763
7364860 26 17980202207615658304
81228 2 18267585715027214168
8809292 202 18337114458149161098
9709674 26 18127975209158498246

> <PUBCHEM_SHAPE_MULTIPOLES>
306.68
5.28
2.94
0.79
0.98
1.39
-0.01
-1.8
-0.14
-1.07
-0.09
-0.18
0
0.75

> <PUBCHEM_SHAPE_SELFOVERLAP>
643.45

> <PUBCHEM_SHAPE_VOLUME>
173.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$