57413111
  -OEChem-04242422343D

 36 39  0     1  0  0  0  0  0999 V2000
   -0.9129   -2.4318    1.1800 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9599    1.5982   -1.2501 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3538   -2.4531   -0.1456 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1048    3.0792    1.1044 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8643   -1.6404   -0.6082 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4969    0.5531    0.1615 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4561    1.7762    0.0349 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9916   -0.6013   -0.4184 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7665    0.6573   -0.8529 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5592   -1.1908    0.8943 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2773    0.3940   -0.9141 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0727   -1.4335    0.8155 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8220   -0.1706    0.4015 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4761   -0.2427   -0.2702 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8582    1.0458    0.1769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1800    2.0606    0.4821 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4648   -1.1987   -0.5545 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2086    1.3790    0.3491 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7863   -0.8409   -0.3816 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1470    0.4106    0.0583 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9448   -0.7503   -0.2630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0789   -1.3520   -1.2164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4242    0.9835   -1.8446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3465   -0.5164    1.7334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4743   -0.3189   -1.7242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4401   -1.7991    1.7810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7552    0.5871    1.1921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8909   -0.3849    0.2768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1778    2.4712    0.2014 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2015   -2.1940   -0.8972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2775   -2.7661    2.0171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9097    1.3944   -1.2948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3148   -2.6011   -0.1442 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5207    2.3595    0.6922 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5942   -0.6305   -1.1378 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5269   -1.2027    0.5481 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 31  1  0  0  0  0
  2 11  1  0  0  0  0
  2 32  1  0  0  0  0
  3 12  1  0  0  0  0
  3 33  1  0  0  0  0
  4 16  2  0  0  0  0
  5 19  1  0  0  0  0
  5 21  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7  9  1  0  0  0  0
  7 16  1  0  0  0  0
  7 29  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 14  1  0  0  0  0
  8 22  1  0  0  0  0
  9 11  1  0  0  0  0
  9 23  1  0  0  0  0
 10 12  1  0  0  0  0
 10 24  1  0  0  0  0
 11 13  1  0  0  0  0
 11 25  1  0  0  0  0
 12 13  1  0  0  0  0
 12 26  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 14 15  1  0  0  0  0
 14 17  2  0  0  0  0
 15 16  1  0  0  0  0
 15 18  2  0  0  0  0
 17 19  1  0  0  0  0
 17 30  1  0  0  0  0
 18 20  1  0  0  0  0
 18 34  1  0  0  0  0
 19 20  2  0  0  0  0
 21 35  1  0  0  0  0
 21 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
57413111

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.68
10 0.28
11 0.28
12 0.28
14 -0.14
15 0.09
16 0.54
17 -0.15
18 -0.15
19 0.08
2 -0.68
20 0.08
21 0.56
29 0.37
3 -0.68
30 0.15
31 0.4
32 0.4
33 0.4
34 0.15
4 -0.57
5 -0.36
6 -0.36
7 -0.73
8 0.14
9 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
14
1 1 acceptor
1 1 donor
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 donor
5 5 6 19 20 21 rings
6 14 15 17 18 19 20 rings
6 7 8 9 14 15 16 rings
6 8 9 10 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

> <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>
036C0DF700000001

> <PUBCHEM_MMFF94_ENERGY>
56.6511

> <PUBCHEM_FEATURE_SELFOVERLAP>
71.31

> <PUBCHEM_SHAPE_FINGERPRINT>
10618630 7 18412831287219240692
10906281 52 18129115449586667092
11315181 36 18261961756934261862
11578080 2 15983100727851982593
12032990 46 18413110575899244716
12236239 1 15068337912971867015
12403259 226 18193837270022395835
12714826 92 17967822673260004315
12788726 201 18197774397501532816
13027679 85 18411141342242699057
13140716 1 18413393154508535824
13296908 3 18412545435433543566
14115302 16 18187092745243088692
14386348 63 18412545413995584846
14787075 74 18191308389062431034
14790565 3 18051137995109747697
15196674 1 18411138064981958196
15219456 202 18410854399281789220
15309172 13 17775569745017788470
15375358 24 18411131442221509038
15653759 3 18334013916889014014
16945 1 18269558247371545805
17357779 13 18272931592269789156
17804303 29 18262242226255570531
18186145 218 18187357697290785397
19049666 15 18337103566248956273
19141452 34 18342183319002782187
200 152 17560795511534552501
20510252 161 18409170982724024978
20645477 70 18059570244350849686
21029758 11 18343577426130861033
21267235 1 18340497715462262062
21339142 51 18410572885940607829
221490 88 18337956804425534236
23175994 123 18343308067167013701
23184049 59 17846223288392213526
23402539 116 18408597054939839558
23493267 7 18187076226593295673
23558518 356 17981058418099398900
23559900 14 18337668621174293302
26918003 58 18409162186963253478
2748010 2 18269267027283163884
3286 77 18198345259190478935
4921388 177 16660655067422183523
5104073 3 18271805662788448744
598444 67 18261673765943485091
81228 2 18127145077816249640
8809292 202 18335424577390997746
9709674 26 18335705004596323562

> <PUBCHEM_SHAPE_MULTIPOLES>
391.97
7.83
2.49
0.98
4.41
0.52
0.01
-2.07
-1.16
-0.97
0.65
-0.58
0.04
1.12

> <PUBCHEM_SHAPE_SELFOVERLAP>
873.731

> <PUBCHEM_SHAPE_VOLUME>
205.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$