647601
  -OEChem-04182400413D

 27 29  0     0  0  0  0  0  0999 V2000
    3.1321    1.5732    0.4449 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0597   -0.5073   -0.3418 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3152    0.2158   -0.5677 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5277   -0.2006    1.2458 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6352    0.5620   -0.7475 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0062   -0.3104    0.1883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4308   -0.1944    0.3887 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1772    0.6243    0.2450 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8222    0.7830    0.4518 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7069   -0.5637   -0.2044 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5351   -1.5242   -0.2708 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9109   -1.6584   -0.4718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5620    0.1964   -0.0070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2011   -0.4454    1.4987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9882    0.6007   -1.9242 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3223    0.8490    0.0718 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4238    1.7285    0.8058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1116   -2.3748   -0.4763 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3322   -2.5923   -0.8261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8736   -0.7904    2.4693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3057    1.6363   -2.0730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9158    0.5240   -2.1088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5195   -0.0671   -2.6077 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0041    0.8286    0.9297 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8111    1.3792   -0.7536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5712    0.8578   -1.7162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5710    0.5559   -0.3543 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 16  1  0  0  0  0
  2 10  1  0  0  0  0
  2 16  1  0  0  0  0
  3  7  1  0  0  0  0
  3 13  1  0  0  0  0
  3 15  1  0  0  0  0
  4 13  2  0  0  0  0
  4 14  1  0  0  0  0
  5 13  1  0  0  0  0
  5 26  1  0  0  0  0
  5 27  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  2  0  0  0  0
  6 11  1  0  0  0  0
  7 14  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 17  1  0  0  0  0
 10 12  1  0  0  0  0
 11 12  2  0  0  0  0
 11 18  1  0  0  0  0
 12 19  1  0  0  0  0
 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
 15 22  1  0  0  0  0
 15 23  1  0  0  0  0
 16 24  1  0  0  0  0
 16 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
647601

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.36
10 0.08
11 -0.15
12 -0.15
13 0.27
14 0.08
15 0.26
16 0.56
17 0.15
18 0.15
19 0.15
2 -0.36
20 0.15
26 0.4
27 0.4
3 0.05
4 -0.57
5 -0.88
6 0.05
7 -0.2
8 0.08
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.6

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0009E1B100000001

> <PUBCHEM_MMFF94_ENERGY>
38.2505

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.675

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18333448716378199301
11132069 177 17312824866420720333
11471102 20 18343021082105672560
11543360 7 14836123316612797104
12119455 92 18335414677486118618
12236239 1 17131834252956200259
12251169 10 13984660356294710826
12500047 106 17458063780712474811
13214271 11 18040434421379870863
13296909 8 14851870457251836423
13538477 17 16630514155259585223
13581323 91 16081369665267432522
13583140 156 17314485189124340376
14289901 80 16732987539572751008
14993402 34 16773794796830141493
15219456 202 18260268525184002139
15279307 12 16988842761184518055
15309172 13 18341900700873453523
15375358 24 18186518800183886737
15653759 3 17603868918244325696
15775835 57 17989204866999991484
16752209 62 15410605935992089165
16945 1 18343865494251350314
17844478 74 18187370917152636509
1813 80 17271178522967978126
18175812 5 18113622308548664527
18186145 218 18202288021914413308
19049666 15 17824257098947669287
19422 9 17060345089012813991
200 152 17989202646966018995
20279233 1 18186243922245469819
204376 136 18341333400555744890
20645476 183 17131826578039514501
20645477 70 18341610356805315510
20871999 31 14261354656606033169
21639500 275 18201710790994493640
22854114 59 18408604781306222089
231179 274 18334290968313043448
23402539 116 17095516323155442071
23402655 69 18059855043289257965
23557571 272 17676216770804753115
23559900 14 17313388872899653858
25 1 18342455950309001334
474 4 17344894429469042040
633830 44 17845954986286038340
77492 1 17132116814401537195
8272917 22 17916314835855522855

> <PUBCHEM_SHAPE_MULTIPOLES>
302.59
7.9
1.27
1.19
0.45
0.22
-0.17
-1.86
-0.17
-0.98
-0.11
1.12
-0.08
0.86

> <PUBCHEM_SHAPE_SELFOVERLAP>
675.918

> <PUBCHEM_SHAPE_VOLUME>
162.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$