65432625
  -OEChem-05042414443D

 35 36  0     0  0  0  0  0  0999 V2000
   -2.0348    2.5507   -0.9499 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5508   -1.9974    0.4201 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0916    0.5586   -1.8792 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5771    0.0795    0.3184 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8243   -1.7491   -1.4535 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9890    0.0309    0.2139 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7720    0.8885    0.9866 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5964   -0.8710   -0.6600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7593    0.2879   -0.2801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3624    0.3307   -0.6901 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1627    0.8443    0.8855 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9870   -0.9150   -0.7611 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1512    1.8664    1.9311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3076   -0.8752    0.2603 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7700   -0.0576    0.0119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5506    1.4264   -0.4330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6474   -0.9000    0.6482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8904    1.4017   -0.0452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4387    0.2386    0.4955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1961   -3.1389    0.9808 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2305    0.2220    1.2652 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7881    1.5046    1.4805 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4737   -1.6126   -1.4380 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8975    2.5379    2.3698 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6572    1.3406    2.7546 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4210    2.4963    1.4119 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8527   -0.0922   -0.0668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1426   -1.7650    1.0753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5062    2.2883   -0.1640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4820    0.2209    0.7973 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2863   -2.4076   -2.0669 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8242   -1.8089   -1.3229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4479   -3.9368    1.0341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0031   -3.5044    0.3366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5315   -2.9507    2.0064 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2 14  1  0  0  0  0
  2 20  1  0  0  0  0
  3 10  2  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  4 21  1  0  0  0  0
  5  8  1  0  0  0  0
  5 31  1  0  0  0  0
  5 32  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 13  1  0  0  0  0
  8 12  2  0  0  0  0
  9 10  1  0  0  0  0
  9 14  2  0  0  0  0
  9 16  1  0  0  0  0
 11 15  2  0  0  0  0
 11 22  1  0  0  0  0
 12 15  1  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 14 17  1  0  0  0  0
 15 27  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 17 28  1  0  0  0  0
 18 19  1  0  0  0  0
 18 29  1  0  0  0  0
 19 30  1  0  0  0  0
 20 33  1  0  0  0  0
 20 34  1  0  0  0  0
 20 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
65432625

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
9
23
5
19
21
25
26
8
11
18
22
10
13
17
3
28
6
12
16
4
14
20
7
2
24
27
15
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.19
10 0.54
11 -0.15
12 -0.15
13 0.14
14 0.08
15 -0.15
16 0.19
17 -0.15
18 -0.15
19 -0.15
2 -0.36
20 0.28
21 0.37
22 0.15
23 0.15
27 0.15
28 0.15
29 0.15
3 -0.57
30 0.15
31 0.4
32 0.4
4 -0.55
5 -0.9
6 0.12
7 -0.14
8 0.1
9 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
03E66C3100000009

> <PUBCHEM_MMFF94_ENERGY>
92.6094

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.524

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 18343578559885779932
11370993 144 18130520664285923355
11471102 20 17775564226343294456
11552529 35 17630889502597298391
11615757 297 17060337435328169456
12173636 292 18189329074626875749
12236239 1 16370729218433441421
12500047 106 18409164394149357551
12633257 1 18410846677057270184
12670545 47 18342458178980225132
13140716 1 17970640794824384147
13402501 40 18342740710524119970
13544592 145 18339935796375072366
14178342 30 18114741632876940683
15219456 202 18272932717260803836
15375358 24 18342739606791644158
15653759 3 18413106164867819368
16752209 62 17676756622550579215
17804303 29 18408046225325910161
19049666 15 18198345056762539628
19862831 5 14692565533260224368
200 152 16989120950732383327
20510252 161 18338798905958077585
20645477 70 17417814998479727502
20832881 197 17694797224286756167
21033648 29 18337659837692438337
22112679 90 17168148961384086270
23175994 123 17846224302241969540
23402539 116 18410568518502329831
23557571 272 18410016567121194827
23559900 14 18410297969542534118
2838139 119 16127538056372677057
49207404 50 18057320789388620280
495365 180 17845920849638089026
602551 16 18187645838352262034
6049 1 18341893008745314512
81228 2 18262234559892142491
8272917 22 17203056174854060950
9709674 26 18342461460399030111
9981440 41 13968844010843026650

> <PUBCHEM_SHAPE_MULTIPOLES>
382.62
8.89
2.31
1.34
2.34
0.88
0.02
-0.65
-1.26
-1.54
-0.45
0.53
-0.19
2.03

> <PUBCHEM_SHAPE_SELFOVERLAP>
823.603

> <PUBCHEM_SHAPE_VOLUME>
211.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$