69883959
  -OEChem-05072411343D

 26 28  0     0  0  0  0  0  0999 V2000
    5.0879    1.0323   -0.2737 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7500    1.2750   -0.3089 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6997   -0.7144   -0.8795 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1140   -0.8491    0.1978 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6626    0.4341   -0.1004 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6094   -0.8678    0.1880 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3219    0.7550   -0.1633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5914   -0.2710    0.0868 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9576    0.5845   -0.1576 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2177   -1.8701    0.4466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1476   -1.5723    0.3892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0114    0.0049    0.0351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5868    0.9436    0.8763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9566    1.1577    0.7722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0289   -0.4791   -0.9519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6988    0.4368   -0.1568 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0132   -1.1163    1.1728 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9965   -1.5316   -0.5893 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0035    1.7644   -0.4032 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6652    2.2578   -0.5397 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5561   -2.8733    0.6806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8627   -2.3684    0.5874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0055    1.5010    1.6038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4454    1.8841    1.4146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5620   -1.0667   -1.6920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7677    0.5870   -0.2551 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2  5  1  0  0  0  0
  2  9  1  0  0  0  0
  2 20  1  0  0  0  0
  3 12  1  0  0  0  0
  3 15  2  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  5  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  2  0  0  0  0
  7 19  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
 10 11  2  0  0  0  0
 10 21  1  0  0  0  0
 11 22  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 23  1  0  0  0  0
 14 16  2  0  0  0  0
 14 24  1  0  0  0  0
 15 16  1  0  0  0  0
 15 25  1  0  0  0  0
 16 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69883959

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
1
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.57
10 -0.15
11 -0.15
12 0.31
13 -0.15
14 -0.15
15 0.16
16 -0.15
19 0.15
2 -0.55
20 0.37
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
3 -0.62
4 -0.14
5 0.12
6 0.2
7 -0.15
9 0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 donor
1 3 acceptor
5 2 4 5 6 9 rings
6 3 12 13 14 15 16 rings
6 4 5 7 8 10 11 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>
3

> <PUBCHEM_CONFORMER_ID>
042A583700000002

> <PUBCHEM_MMFF94_ENERGY>
50.1321

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.538

> <PUBCHEM_SHAPE_FINGERPRINT>
10980938 120 18337106770020271898
11401426 45 18412539929343453328
11471102 20 18334293150135395782
11543360 7 16917065607231022716
11796584 16 15554175783026770476
12236239 1 18272087176277439389
12346645 44 18411702058427822707
12644460 14 17894907396023379146
13380535 76 18335422382884521978
13583140 156 15936403489583142881
13760787 19 18201998820354983679
13760787 5 18260264123095744302
14897335 6 18409166632012039098
15196674 1 18410012113245409651
15375358 24 17240202114642114025
15536298 74 18271246028064755270
15775835 57 18342178851724571761
16945 1 18186802439761051530
17834072 33 18201716271114073197
18186145 218 18335139773888453342
19026448 4 15430034331718390090
19422 9 18201999889448568351
200 152 18341888606793842887
20279233 1 16588027892280838867
20300324 65 17918274272828933161
204376 136 18040438814746533170
20645477 70 18188484675139895794
21267235 1 18341901774989765399
21499 59 18334857229401744663
21524375 3 18408603686295556282
22094290 60 15913332381558135585
22854114 59 18040718060645532693
231179 274 17531239552395431710
23402539 116 18131066043480767620
23402655 69 18341891862067972861
23557571 272 16128384761323553537
23559900 14 16702301239731108878
25 1 18334857220964667514
296302 2 18187083953328988815
34797466 226 16486693674944538456
4047638 21 18186804673407633578
449060 62 18408040702188014522
474 4 18333734645162103816
4990 188 17846224340975634430
5104073 3 18408603660330483691
57096353 35 18272362092665029151
633830 44 18410863126687210878
69090 78 18411697703431464630
77492 1 18272927185844190483
9981440 41 17405974632411846352

> <PUBCHEM_SHAPE_MULTIPOLES>
313.44
9.28
1.49
0.83
0.22
0.34
0
-2.87
-0.91
-0.63
0.16
0.57
0.01
-0.86

> <PUBCHEM_SHAPE_SELFOVERLAP>
700.284

> <PUBCHEM_SHAPE_VOLUME>
167.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$