2733673
  -OEChem-10091915043D

 36 38  0     1  0  0  0  0  0999 V2000
   -0.9384   -1.4475   -0.5196 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.2897    1.3632    2.1907 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1529    2.6844   -0.0887 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4974   -0.3895   -0.4829 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0970    1.5685   -0.5220 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0145   -0.6013    0.8199 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5993    0.7437    1.2654 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4685   -0.5444    0.4698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8960    1.7276    0.1413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6118   -0.8600   -0.2844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9970    0.4838   -0.4349 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3843   -1.2692    1.2253 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8936    0.2316   -0.6033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6070   -1.8464   -0.1771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3599    0.8019   -0.5493 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7407   -1.2171    0.9043 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2500    0.2836   -0.9244 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1736   -0.4405   -0.1705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9595   -1.5093   -0.2323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3357   -0.1867   -0.4334 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8714    0.4237   -1.5940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1108   -1.2693    1.6866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5262    0.5690    1.8260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4227    2.3787   -1.0437 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0628   -1.8782    2.0656 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1970    0.7809   -1.2271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3416   -2.8976   -0.0806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6757    1.8327   -0.6962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1699    2.1330    2.5678 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4555   -1.7832    1.4953 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5170    0.9007   -1.7756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7160   -2.2840   -0.1492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3871    0.0767   -0.4998 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6397    1.4794   -1.4162 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4344    0.0544   -2.5280 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9588    0.3484   -1.6982 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 10  1  0  0  0  0
  2  7  1  0  0  0  0
  2 29  1  0  0  0  0
  3  9  2  0  0  0  0
  4 18  1  0  0  0  0
  4 21  1  0  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  5 24  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 22  1  0  0  0  0
  7  9  1  0  0  0  0
  7 23  1  0  0  0  0
  8 12  2  0  0  0  0
  8 13  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  2  0  0  0  0
 11 15  2  0  0  0  0
 12 16  1  0  0  0  0
 12 25  1  0  0  0  0
 13 17  2  0  0  0  0
 13 26  1  0  0  0  0
 14 19  1  0  0  0  0
 14 27  1  0  0  0  0
 15 20  1  0  0  0  0
 15 28  1  0  0  0  0
 16 18  2  0  0  0  0
 16 30  1  0  0  0  0
 17 18  1  0  0  0  0
 17 31  1  0  0  0  0
 19 20  2  0  0  0  0
 19 32  1  0  0  0  0
 20 33  1  0  0  0  0
 21 34  1  0  0  0  0
 21 35  1  0  0  0  0
 21 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2733673

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
9
4
12
13
10
8
3
7
11
2
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.33
10 0.1
11 0.12
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 0.08
19 -0.15
2 -0.68
20 -0.15
21 0.28
24 0.37
25 0.15
26 0.15
27 0.15
28 0.15
29 0.4
3 -0.57
30 0.15
31 0.15
32 0.15
33 0.15
4 -0.36
5 -0.55
6 0.37
7 0.34
8 -0.14
9 0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.8

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
0029B66900000001

> <PUBCHEM_MMFF94_ENERGY>
84.7446

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.612

> <PUBCHEM_SHAPE_FINGERPRINT>
10759866 29 18187922820445313594
12011746 2 18343292661910399783
12107183 9 17321250221680915746
12119455 92 13406793324203101425
12236239 1 18040997323730092254
12403814 3 17749105540073050821
12467345 10 18113056042928087334
12553582 1 18340190977852095095
12788726 201 18337953385362658672
13009979 54 17900521407863500522
13533116 47 18114456778631185434
14251764 30 17418376908497389631
14386348 63 17346880048162155311
14790565 3 17762053242873639149
15048467 5 17530962475834614487
15527383 91 14189575239041756346
1601671 61 18201439147482623763
17349148 13 17458621182100548792
17492 89 18118115879449362147
17804303 29 18201431511231192523
1813 80 15195296347509975296
18222031 100 17489579078262277847
200 152 18113338604589461210
20871999 31 18334288752289403269
21029758 27 18408884057845181205
21267235 1 18410016576529131823
212916 134 7853573478751123644
22182313 1 18196624441614844193
22950370 63 18409729565044080155
2297311 6 18273221893098182214
23175994 123 17203607103658055985
23352939 185 18341336664261930897
23402539 116 18411978061637531390
23402655 69 17894908477822257484
23557571 272 18131356271685061092
23559900 14 18271522091593656648
23622692 88 10952052247433319682
238078 22 18411702097251300993
2838139 119 15864069897036688862
3004659 81 18333730221640954478
335352 9 18411133650668097575
34797466 226 17989214780697302844
351380 180 11530482233367441199
474 4 16660651782056980102
59755656 215 17703517610279270942
7164475 11 18189608342006116110
9981440 41 16741165934446314804

> <PUBCHEM_SHAPE_MULTIPOLES>
413.43
11.35
1.9
1.28
4.22
0.57
0.39
-2.47
-4.77
-1.13
0.17
1.09
0.21
-0.72

> <PUBCHEM_SHAPE_SELFOVERLAP>
882.251

> <PUBCHEM_SHAPE_VOLUME>
228.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$