2917207
  -OEChem-04262404303D

 36 39  0     0  0  0  0  0  0999 V2000
    1.3839   -3.5116    0.0167 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.5570   -1.5916    0.0025 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5368    2.7638   -0.0060 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7034   -0.2041   -0.0053 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2150   -0.8477   -1.2128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2199   -0.8399    1.2044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8581   -2.1328   -0.6964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3374   -1.7451    0.6916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8392    0.8695   -0.0071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4450    0.7415   -0.0035 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3593    1.8831   -0.0062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4230    2.1366   -0.0130 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1642   -0.6042    0.0027 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6365   -0.7248    0.0065 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8314    1.7626   -0.0027 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4407    0.4169    0.0043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2307    3.1529   -0.0120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6205    3.2759   -0.0153 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2265   -1.9944    0.0125 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8350    0.2889    0.0085 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6162   -2.1174    0.0164 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4187   -0.9782    0.0143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4258   -1.0642   -1.9402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9643   -0.2034   -1.6866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6110   -0.1065    1.9175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4400   -1.4270    1.7003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1056   -2.9273   -0.6234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6659   -2.4852   -1.3436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2745   -1.1799    0.6185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5079   -2.6083    1.3409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5043    2.2530   -0.0158 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3728    4.0565   -0.0140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0773    4.2613   -0.0198 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4826    1.1615    0.0069 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0978   -3.0926    0.0212 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5004   -1.0764    0.0174 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2 13  2  0  0  0  0
  3 15  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  5  7  1  0  0  0  0
  5 23  1  0  0  0  0
  5 24  1  0  0  0  0
  6  8  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7  8  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  2  0  0  0  0
 10 11  2  0  0  0  0
 10 13  1  0  0  0  0
 11 15  1  0  0  0  0
 11 17  1  0  0  0  0
 12 18  1  0  0  0  0
 12 31  1  0  0  0  0
 13 14  1  0  0  0  0
 14 16  2  0  0  0  0
 14 19  1  0  0  0  0
 15 16  1  0  0  0  0
 16 20  1  0  0  0  0
 17 18  2  0  0  0  0
 17 32  1  0  0  0  0
 18 33  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  2  0  0  0  0
 20 34  1  0  0  0  0
 21 22  1  0  0  0  0
 21 35  1  0  0  0  0
 22 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2917207

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.18
10 0.09
11 0.09
12 -0.15
13 0.4
14 0.09
15 0.4
16 0.09
17 -0.15
18 -0.15
19 0.18
2 -0.57
20 -0.15
21 -0.15
22 -0.15
3 -0.57
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
4 -0.84
5 0.37
6 0.37
9 0.1

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 acceptor
1 3 acceptor
1 4 cation
5 4 5 6 7 8 rings
6 10 11 13 14 15 16 rings
6 14 16 19 20 21 22 rings
6 9 10 11 12 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
1

> <PUBCHEM_CONFORMER_ID>
002C835700000001

> <PUBCHEM_MMFF94_ENERGY>
90.2325

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.564

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 18410575097601144079
10616163 171 18267585702226701646
10967382 1 18122343738065120556
1100329 8 17398949375563954547
11578080 2 17488435582286199401
12403259 226 18412539899531915976
12553582 1 18411419531305904959
12596599 1 17845674645265336943
13140716 1 18412829053441205841
13544653 18 18334579078987943679
138480 1 15168264411532714501
13911987 19 17757835906683941829
14178342 30 18266726992519959256
14223421 5 18411417267804976688
14251757 5 17116092291521259078
14787075 74 18115312305476653674
14790565 3 17544206333630633805
15042514 8 18122065299461405288
15196674 1 18410575038098907658
15475509 84 18058751125595269345
15927050 60 17403748134023063276
16945 1 18410575123539532044
17357779 13 18335689559893576813
17492 89 18337954467885061450
19591789 44 18339082695726689494
19930381 70 18265613376019246219
20028762 73 18129660953378320383
20645477 70 18191011490810804767
20739085 24 18191608504028784825
20905425 154 18341897355315164452
21197605 99 16966342660710073507
21267235 1 18410864252443649142
221490 88 18408887347405098968
23184049 29 18339082575245909828
2334 1 18410575063225295628
23557571 272 18057324977187455606
23558518 356 18187654548361192016
23559900 14 18339068303339084728
238 59 17471806705818949119
2748010 2 18410564089594832693
3091708 16 8992534531496744673
335352 9 18050285860512119100
34934 24 18048874096298264672
350125 39 18411141359443894552
46194498 28 17461985859754730751
463206 1 18266175222309042991
5104073 3 18268423547804812258
5309563 4 18337677528657267315
54173680 148 18194402191006999336
6443956 14 18336827588983443301
7832392 63 18122905326566637096
9709674 26 18053100614637574278

> <PUBCHEM_SHAPE_MULTIPOLES>
437.9
7.35
4.06
0.79
0.12
1.15
0
-4.49
0.15
-0.37
-0.06
-0.62
-0.23
-0.03

> <PUBCHEM_SHAPE_SELFOVERLAP>
976.65

> <PUBCHEM_SHAPE_VOLUME>
233.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$