11380248
  -OEChem-05112422553D

 29 31  0     0  0  0  0  0  0999 V2000
    1.8752   -3.2803   -0.0002 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.7502    0.3685    0.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0389    0.4422   -0.0008 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2149    0.9359    0.0003 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6146    0.7865   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1846   -0.5098   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6595   -0.1329    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9953    0.0100    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2587   -1.6666   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0722   -1.4698    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4417    1.9180   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5818   -0.6310   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3951    0.5052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8273    1.7761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5902    1.3372    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8574   -1.1616    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9200    1.4971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1909   -1.0366    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8195    0.3119   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1352    1.8826   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6693   -2.3697    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0101    2.9160    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0564   -1.6089   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4587    2.6603    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9924    2.2396    0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5091   -2.1831    0.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3748    2.4809    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8445   -1.9014    0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9732   -0.5782    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2 13  1  0  0  0  0
  2 29  1  0  0  0  0
  3 19  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 20  1  0  0  0  0
  5  6  2  0  0  0  0
  5 11  1  0  0  0  0
  6  9  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  2  0  0  0  0
  7 10  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 10  2  0  0  0  0
 10 21  1  0  0  0  0
 11 14  2  0  0  0  0
 11 22  1  0  0  0  0
 12 13  2  0  0  0  0
 12 23  1  0  0  0  0
 13 14  1  0  0  0  0
 14 24  1  0  0  0  0
 15 17  2  0  0  0  0
 15 25  1  0  0  0  0
 16 18  2  0  0  0  0
 16 26  1  0  0  0  0
 17 19  1  0  0  0  0
 17 27  1  0  0  0  0
 18 19  1  0  0  0  0
 18 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11380248

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.14
10 -0.15
11 -0.15
12 -0.15
13 0.08
14 -0.15
15 -0.15
16 -0.15
17 -0.14
18 -0.14
19 0.54
2 -0.53
20 0.4
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.45
3 -0.57
4 -0.6
5 0.1
6 0.03
7 0.1
9 0.11

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
11

> <PUBCHEM_CONFORMER_ID>
00ADA61800000001

> <PUBCHEM_MMFF94_ENERGY>
68.236

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.544

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 17762338016126731202
10608611 8 18336543824768077717
10616163 171 18339924913207661879
10693767 8 17987521416579102214
10967382 1 18410856538423552358
11471102 20 18411418393149685790
11578080 2 16879898643625691334
12107183 9 17621041958815466977
12236239 1 17775003475270625893
12403259 415 18336536188100428396
12592029 89 18409730651544264250
12644460 14 18334577893355658274
12730499 353 18409176510389496747
12788726 201 17202771384916933297
13009979 54 17414438277569008282
13140716 1 18337945818104900218
13836976 161 18335143107062474668
138480 1 17906170646529945578
14341114 176 18409737235612843739
14790565 3 18337115665404541844
15196674 1 18338517546480889797
15375358 24 18261114080012442419
15442244 35 18051976922359369171
15536298 74 18342177726190114574
18681886 176 18340200899358223008
19784866 9 18412260619056581986
200 152 18131349722192217993
20645477 56 18187081724900514317
20645477 70 18200878370213325607
21054139 6 18271513312464609527
21267235 1 18411427214806783407
21421861 104 17825101511240774522
21524375 3 18341896333144804158
21709351 56 18409441518313654973
221490 88 18337400356879097515
22854114 59 18408323293603001505
23402539 116 18272364316999262925
23402655 69 18343582949315930765
23559900 14 18410853269710671801
3004659 81 18334019368305020550
335352 9 18410856577790298006
33824 294 18408886209312969426
34934 24 18411978053438051559
350125 39 18409730685619328028
351380 180 18410009961519697808
3545911 37 18409449185252205925
4072396 5 18336816525337612522
4214541 1 18410575089385690881
42630746 31 18341895169155977982
474 4 18261115200640112881
4990 188 18060146444256974500
5104073 3 18262806142898348721
542803 24 17385725811298965501
543358 83 18269278967181126323
58051976 378 18341895177708800983
59755656 215 18408887308623903526
6138700 20 18338803308842991854
633830 44 18342454884998739980
7364860 26 18340206276330424590
77779 3 18411139138739710341
8272917 22 18412547574206171646
9709674 26 18409173199228421019
9999458 23 18260830419213622998

> <PUBCHEM_SHAPE_MULTIPOLES>
376.16
11.04
2.38
0.6
5.33
1.43
0
-3.42
0
-1.54
0
0
0.02
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
824.118

> <PUBCHEM_SHAPE_VOLUME>
203.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$