67231173
  -OEChem-04262416543D

 34 36  0     0  0  0  0  0  0999 V2000
    0.7035    1.9589    0.8519 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3232    0.8620    0.4961 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2471   -1.3849   -0.1752 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9556   -0.3734    0.1876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1472   -1.4724   -0.1234 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8363   -0.2626    0.0879 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0650    0.9706    0.5100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1356    2.0213    0.8472 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3120   -0.2001   -0.0226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3510   -0.5309    0.1979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7398   -2.7092   -0.4156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9302   -1.7668   -0.0952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1247   -2.8572   -0.4010 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9080    0.6975   -0.9083 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1056   -1.0380    0.7606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7662    2.5677   -0.3901 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2979    0.7571   -1.0111 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4954   -0.9785    0.6580 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0916   -0.0809   -0.2279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5888    3.8197   -0.8270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8876    1.7428    1.5934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5067    2.7810    1.3261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0321    0.2733    0.4552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1185   -3.5678   -0.6605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0106   -1.8774   -0.0777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5723   -3.8200   -0.6282 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3016    1.3524   -1.5286 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540   -1.7395    1.4573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4276    1.9371   -0.9768 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7621    1.4551   -1.7016 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1135   -1.6304    1.2683 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1737   -0.0347   -0.3078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0825    4.1623   -1.7298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9526    4.5208   -0.2981 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2  4  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  5  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  2  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  8 16  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 14  2  0  0  0  0
  9 15  1  0  0  0  0
 10 12  1  0  0  0  0
 10 23  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
 12 25  1  0  0  0  0
 13 26  1  0  0  0  0
 14 17  1  0  0  0  0
 14 27  1  0  0  0  0
 15 18  2  0  0  0  0
 15 28  1  0  0  0  0
 16 20  2  0  0  0  0
 16 29  1  0  0  0  0
 17 19  2  0  0  0  0
 17 30  1  0  0  0  0
 18 19  1  0  0  0  0
 18 31  1  0  0  0  0
 19 32  1  0  0  0  0
 20 33  1  0  0  0  0
 20 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
67231173

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
8
9
5
2
3
7
6
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 -0.57
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.29
17 -0.15
18 -0.15
19 -0.15
2 -0.48
20 -0.3
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.63
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
4 0.12
5 0.18
6 0.36
7 0.63
8 0.44
9 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 20 hydrophobe
1 3 acceptor
6 2 3 4 5 6 7 rings
6 4 5 10 11 12 13 rings
6 9 14 15 17 18 19 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>
1

> <PUBCHEM_CONFORMER_ID>
0401DDC500000001

> <PUBCHEM_MMFF94_ENERGY>
62.0496

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.476

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18261387811199911938
10319926 262 18199444633938666634
10411042 1 18123468543025107631
10493431 412 18057338193023794137
10616163 171 18413111666932422278
11045515 52 17969219109088701813
11578080 2 17898820622268398340
11833330 49 18336259149877389561
12107183 9 17829319191038334130
12173636 292 18337948974573917285
12236239 1 18259985994420868078
12403814 3 18334306344454563289
12500047 106 18267578023020231784
12553582 1 18268425905172586451
12714826 92 18202003252244203530
12788726 201 18335132103193206531
13140716 1 18198909304271221651
13583140 156 17845637193450923234
138480 1 16105012094812386733
14251751 93 18261111816216394337
14508225 48 18268699683957877477
14790565 3 18054237527089159569
16752209 62 18340190930306599147
16945 1 18342173388605487483
17492 89 18409168779733791602
17804303 29 18201721811764563243
200 152 18187926231034286490
20510252 161 18273219676921405330
20739085 24 17979377548684107723
21029758 27 18266186217583134483
21267235 1 18340216300668256706
21285901 2 18131082536551070631
21339142 126 18410576197582029963
21524375 3 18044377119574248937
22182313 1 18126863594349642887
22907989 373 18335974320626179933
2297311 6 18130241444436282630
2334 1 17838050769103567803
23402539 116 18272366507934049143
23557571 272 18059863852836640878
23559900 14 17986395495492301742
23598291 2 17967816007687012598
2748010 2 17982185426324153151
3091708 16 9060099538387753681
335352 9 18342459270566745159
350125 39 18411704266495265321
352729 6 17982731870433367603
394222 165 17538282834994484609
4214541 1 18411420583878353826
474 4 17460043005534076484
559249 180 18263640659313074082
573450 72 18335412444604220050
58779409 54 18341881988022451509
603831 33 18260546762056182042
633830 44 17023480638003907056
68521 5 18411701019146093743
7164475 11 18409448094309472422
9709674 26 18200882785935668934

> <PUBCHEM_SHAPE_MULTIPOLES>
395.76
8.61
3.48
0.91
9.13
1.87
-0.02
-1.35
-0.89
-5.49
-0.71
0.31
0.25
-0.52

> <PUBCHEM_SHAPE_SELFOVERLAP>
864.53

> <PUBCHEM_SHAPE_VOLUME>
213

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$