3001028
  -OEChem-06042102433D

 46 49  0     1  0  0  0  0  0999 V2000
    5.4962   -0.1717    0.7514 S   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0490   -1.2741    0.1687 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6997    0.0692   -0.6673 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0489    0.1809    0.3918 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0318    0.8000    1.7243 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4337   -1.5892    1.0570 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1884    0.6662   -0.1808 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7117   -0.6512    0.4289 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6769    0.7969   -0.0011 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9911   -0.3689   -0.7795 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1123   -1.8050   -0.3676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1212    1.7333    0.3806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5721   -1.7482   -0.3623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1298    2.1283   -0.5175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1979   -0.3987    0.2512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5066    1.0890    0.2221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4766   -0.8388    1.9395 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5294   -0.2590   -0.7122 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3559    2.2407   -0.1877 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1477    0.9884   -0.4755 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3517   -1.3702   -0.9707 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5506    1.0815   -0.4520 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7440   -1.2620   -0.9524 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3439   -0.0374   -0.6888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3791    0.6527   -1.2681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4256    0.7275    1.0651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2363   -0.2441   -1.8459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4695   -1.7724   -1.4054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4465   -2.7695    0.0339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0632    2.6765   -0.1714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9041    1.9487    1.4323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1970   -2.0188    0.6324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2189   -2.5296   -1.0451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6559    2.9763   -0.0656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2784    2.2011   -1.6026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9484    1.3390   -0.7467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1756    1.3671    1.0392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4164   -0.8783    2.2029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9344   -0.0426    2.5360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9307   -1.7778    2.2790 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4676    2.4700    0.8800 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7762    3.0833   -0.7502 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9267   -2.3429   -1.1994 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0245    2.0399   -0.2498 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3514   -2.1408   -1.1518 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3905   -0.2230   -0.4402 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  2  0  0  0  0
  1  6  2  0  0  0  0
  2 15  2  0  0  0  0
  3 24  1  0  0  0  0
  4 46  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  7 25  1  0  0  0  0
  8 11  1  0  0  0  0
  8 15  1  0  0  0  0
  8 17  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  1  0  0  0  0
  9 26  1  0  0  0  0
 10 13  1  0  0  0  0
 10 18  1  0  0  0  0
 10 27  1  0  0  0  0
 11 13  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 16  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 19  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 16  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
 19 20  1  0  0  0  0
 19 41  1  0  0  0  0
 19 42  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  2  0  0  0  0
 21 43  1  0  0  0  0
 22 24  2  0  0  0  0
 22 44  1  0  0  0  0
 23 24  1  0  0  0  0
 23 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3001028

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
4
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 1.67
10 0.14
15 0.45
16 0.06
18 -0.14
19 0.14
2 -0.57
20 -0.14
21 -0.15
22 -0.15
23 -0.15
24 0.08
3 -0.27
4 -0.68
43 0.15
44 0.15
45 0.15
46 0.5
5 -0.65
6 -0.65
8 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 2 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
4 1 4 5 6 anion
5 7 8 12 15 16 rings
6 18 20 21 22 23 24 rings
6 7 8 9 10 11 13 rings
6 9 10 14 18 19 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <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>
2

> <PUBCHEM_CONFORMER_ID>
002DCAC400000001

> <PUBCHEM_MMFF94_ENERGY>
68.3965

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.83

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18341608248704003168
106641 1 18131067181567875866
10670039 82 10159712304354547642
10675989 125 16823610069619357349
11045977 3 17846493760105817200
11132069 177 18272094893690189887
11315181 36 18333453162001660029
11646440 116 18130798875287786873
11796584 16 16732985336154438250
12035758 1 18336564737412261241
12236239 1 17676490548735819868
12403260 363 18340209695704342261
12507557 5 18060424620878292585
12516196 113 18060703892014690217
12596602 18 18412542107150271098
12633257 1 18410014376777739734
12670543 26 7853577919868548728
12838862 33 18339629071839373477
13140716 1 18269552917443894524
13288520 33 11891333149447585007
13533116 47 17531243933974120010
13668630 136 15574715781446962922
13862211 1 18409166632196571143
13914758 101 17095794444131752071
14251764 18 18335704969961940980
14341114 176 18412261714916690512
14466204 15 18410012096361225497
14790565 3 17617666896121521388
15183329 4 9295296062575294472
15196674 1 18340495478200779167
15788980 27 18259988175462199852
17349148 13 16877947105502825634
17857418 61 17603583019551455666
1813 80 17385730166754415966
19489759 90 18259704493510647993
19784866 140 13479125791842508596
20567600 247 15213016080860311136
21033648 29 17489013886510047537
21130935 74 18272373035868010034
21267235 1 18339657701748308535
21421861 104 17969501498666950450
21637258 2 16515678970199779491
22079108 93 16487249989241792950
22122407 14 15697725903482915139
22182313 1 18198909110923587388
22224240 67 17918267671448544038
23198884 109 12175620689734129268
23366157 5 17899982930201630524
23402539 116 18411415116126562559
23559900 14 18269571450586655510
23569914 152 12545133566786873227
25147074 1 18197775716224966612
26918003 58 17894353293211937539
2838139 119 14333406753191538522
3004659 81 18186812378621193652
335352 9 18410577292830436965
3383291 50 18260834843104720435
34797466 226 16128662980524961156
34934 24 18341331111011356199
350125 39 18412546535531260156
3545911 37 18059861657802566726
3680242 22 18335144146249550354
392239 28 17703793630177529816
4340502 62 15482676783792671636
5104073 3 18337963397300846889
559249 180 18114460085444454593
59755656 215 18200602402207640926
59755656 520 14476956779316430804
7226269 152 18259982648066578401
9709674 26 18340503222285705479

> <PUBCHEM_SHAPE_MULTIPOLES>
468.41
14.15
1.99
1.16
10.7
0.33
0.43
-1.65
5.24
-1.07
-0.17
0.61
-0.21
0.18

> <PUBCHEM_SHAPE_SELFOVERLAP>
1006.429

> <PUBCHEM_SHAPE_VOLUME>
260.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
