6604934
  -OEChem-05092409383D

 29 31  0     0  0  0  0  0  0999 V2000
   -3.4310   -2.1500    0.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9460    2.7668    0.0005 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7250    2.8002   -0.0007 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1158   -1.8060    0.0003 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4851    0.1236   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0021    0.3931    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2820   -0.7313    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4534   -1.4160   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1798    0.6252    1.2637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1788    0.6246   -1.2651 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1755   -0.7796    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3460    1.7043    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8949    0.4290    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1620    1.7165    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8918   -1.9837    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2937    0.4348   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2893   -1.9786   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9878   -0.7729   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1722    1.7191    1.3190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2249    0.2959    1.2941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6960    0.2398    2.1691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1712    1.7185   -1.3208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6942    0.2390   -2.1700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2239    0.2953   -1.2962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8041   -2.7696    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3826   -2.9438    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8549    1.3651   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8330   -2.9191   -0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0740   -0.7751   -0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2 12  2  0  0  0  0
  3 14  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 25  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  2  0  0  0  0
  6 12  1  0  0  0  0
  7 11  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 13  1  0  0  0  0
 11 15  2  0  0  0  0
 12 14  1  0  0  0  0
 13 14  1  0  0  0  0
 13 16  2  0  0  0  0
 15 17  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 18  2  0  0  0  0
 17 28  1  0  0  0  0
 18 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6604934

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.57
11 0.03
12 0.56
13 0.09
14 0.48
15 -0.15
16 -0.15
17 -0.15
18 -0.15
2 -0.57
25 0.37
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.57
4 -0.54
5 0.2
6 -0.12
7 0.08
8 0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.4

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
4

> <PUBCHEM_CONFORMER_ID>
0064C88600000001

> <PUBCHEM_MMFF94_ENERGY>
49.6617

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.698

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18335977657425001452
10967382 1 18338516318194096162
11132069 177 18410848837684321386
11471102 20 18410006632861839356
11578080 2 17314483999629435500
12251169 10 18342186544126998259
12382932 28 18413390921136175770
12553582 1 18411142394319574522
13140716 1 18339081609020862208
13221675 6 18410857637972168370
14144814 61 18412826863186804010
14790565 3 17977677724998617188
15196674 1 18410575102233481122
15375462 189 18259990348826746690
15442244 35 18412549794666957163
15536298 74 18271809089771631400
16752209 62 18120079590014763496
16945 1 18410575063299207108
19591789 44 16607177325828981154
200 152 18059565945331244103
20510252 161 18055632811533460944
20645477 70 18191858144792254447
21029758 11 18270106912301125084
21267235 1 18411147934627471958
21501502 16 18339368585892681761
221490 88 18191872429436872915
22721475 48 18410296899874020556
2334 1 18050286169818199340
23402539 116 18198328568610112750
23463225 33 18411141359068951878
23493267 7 17168705211426227089
23559900 14 18267575828745728082
2748010 2 18194118757625396028
3071541 158 18260827111688151332
335352 9 18266741289959620477
34934 24 18337663131704896634
352729 6 17329426147517378376
427121 178 15621480059485902857
5104073 3 18411699889722864954
6992083 37 18270415901080550673
7364860 26 18268992175298790144
74978 22 18411417319418404751
7832392 63 18341335508962616265
81228 2 18052543175242965392
8809292 202 18261115162080580338
9709674 26 18198903596212322862

> <PUBCHEM_SHAPE_MULTIPOLES>
347.84
6.12
2.69
0.79
1.14
0.83
0
-2.16
0
0.16
0
-0.6
0.08
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
781.727

> <PUBCHEM_SHAPE_VOLUME>
186.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$