931356
  -OEChem-05072404073D

 34 36  0     0  0  0  0  0  0999 V2000
   -1.0222    1.7242   -0.2901 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9341   -2.6172   -0.2943 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4753    2.6828    0.0951 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3171   -1.1358   -0.5010 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3867   -0.7989    0.0037 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5338    0.5832    0.1063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1255   -0.4929   -0.3061 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0558   -1.3995   -0.2059 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0336    0.8352   -0.2054 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3601    1.4657    0.0063 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5114   -1.6279    0.1004 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8029    1.1403    0.3055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5781   -0.7133   -0.0758 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7750   -1.0706    0.2988 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9206    0.3112    0.4012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7264   -1.0549   -0.8043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7158    0.0596    1.0861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9861   -0.6324   -0.3797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9755    0.4817    1.5108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1107    0.1357    0.7779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2318    2.1238   -1.6294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2761   -2.0358   -0.9666 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4252   -2.7085    0.0241 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9415    2.2149    0.3883 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6462   -1.7149    0.3736 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9050    0.7433    0.5557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6443   -1.6525   -1.7092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8645    0.3052    1.7161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8702   -0.9020   -0.9501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0742    1.0694    2.4187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0919    0.4620    1.1101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4675    1.2720   -2.2767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3644    2.6628   -2.0259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0874    2.8056   -1.6502 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 21  1  0  0  0  0
  2  8  2  0  0  0  0
  3 10  2  0  0  0  0
  4  7  1  0  0  0  0
  4 13  1  0  0  0  0
  4 22  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 11  2  0  0  0  0
  6 10  1  0  0  0  0
  6 12  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  9 10  1  0  0  0  0
 11 14  1  0  0  0  0
 11 23  1  0  0  0  0
 12 15  1  0  0  0  0
 12 24  1  0  0  0  0
 13 16  2  0  0  0  0
 13 17  1  0  0  0  0
 14 15  2  0  0  0  0
 14 25  1  0  0  0  0
 15 26  1  0  0  0  0
 16 18  1  0  0  0  0
 16 27  1  0  0  0  0
 17 19  2  0  0  0  0
 17 28  1  0  0  0  0
 18 20  2  0  0  0  0
 18 29  1  0  0  0  0
 19 20  1  0  0  0  0
 19 30  1  0  0  0  0
 20 31  1  0  0  0  0
 21 32  1  0  0  0  0
 21 33  1  0  0  0  0
 21 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
931356

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.36
10 0.47
11 -0.15
12 -0.15
13 0.1
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.57
20 -0.15
21 0.28
22 0.4
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.57
30 0.15
31 0.15
4 -0.6
5 0.09
6 0.09
7 0.11
8 0.47
9 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
000E361C00000002

> <PUBCHEM_MMFF94_ENERGY>
81.2833

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.623

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 18040439871329593730
10688039 33 17967250875510832461
10967382 1 18411132571987954934
11132069 177 18411416219796124154
11471102 20 18410290332695029710
11796584 16 16226043375217193706
12011746 2 18408605863907162070
12107183 9 17410790063717928091
12236239 1 17988924487867818519
12251169 10 18342742926964621465
12403814 3 18408038498769447941
12670546 56 17775281690151095769
13140716 1 18264772240844210986
13544653 18 18260269624663864500
13862211 1 18410005529409152690
14386348 63 17603588538769170747
14739800 52 17059202821392133552
14790565 3 18121226634531752212
15196674 1 18411417280542198492
15209294 21 17917998247849145489
15475509 8 17915490270991532276
15527383 91 18407764737717726097
15848702 151 17988649557846475262
1601671 61 18342460343933821180
16945 1 18410299128729906260
17357779 13 18115010966339392733
17980427 23 17203613683886206705
1813 80 17822300071334705476
19141452 34 18413388761094874839
19591789 44 18339641131849188166
200 152 18202556289988014639
20028762 73 18131063857300957014
20739085 24 18408895035576251268
21033648 29 17677033729376920453
21267235 1 18410296879011406086
21421861 104 17824821144239318003
21641784 216 17895773806938968892
22182313 1 18266455404404885878
22854114 59 18341895186050789691
23175994 123 17458348554798867085
23184049 59 18411141359116528623
23402539 116 18260543424987886147
23557571 272 17095796625141669572
26918003 58 17458064871665601899
2748010 2 18338503141830602724
2871803 45 18186515475874067890
3286 77 17774995851487566857
345986 75 18268419149404717482
34797466 226 15841274855954932057
350125 39 18409729565065549388
4340502 62 14620518942912613823
465052 167 18186808001596000594
474 4 18340207487479306843
5104073 3 18410854317682783680

> <PUBCHEM_SHAPE_MULTIPOLES>
409.58
10.11
2.16
1.02
2.44
0.47
-0.02
-1.84
-2.39
-1.12
0.5
1.02
0.28
-0.12

> <PUBCHEM_SHAPE_SELFOVERLAP>
907.677

> <PUBCHEM_SHAPE_VOLUME>
217.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$