132327091
  -OEChem-06192423313D

 35 37  0     0  0  0  0  0  0999 V2000
   -5.8326   -1.1785    0.1517 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9040   -0.5325   -0.0515 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8320   -1.8343   -0.0848 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2132   -0.1792   -0.0473 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5698    1.6320    0.0386 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8512    0.5167    0.0164 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4587   -1.5041    0.5328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3585    0.7406   -0.0131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7473   -2.0858   -0.0382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5986    0.0391   -0.5556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9261    0.3676   -0.0175 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2142    0.2504   -0.0125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1972    1.5740    0.0426 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5393   -0.1670   -0.0242 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7743    2.5840    0.0908 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4958    0.8529    0.0243 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1235    2.2016    0.0807 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4222   -0.7614   -0.0361 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9126   -0.6982   -0.0262 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6410   -1.8181   -0.0709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6386   -2.2000    0.3246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5482   -1.3984    1.6208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5296    1.0500    1.0252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1655    1.6384   -0.6117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6445   -2.3128   -1.1062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9955   -3.0193    0.4767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4769    0.6790   -0.4243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5004   -0.1747   -1.6268 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7415   -1.2241   -0.0688 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4970    3.6320    0.1347 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8834    2.9797    0.1178 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4882    1.3100    0.0535 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4016    0.2688    0.0178 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7245   -1.7603   -0.0633 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1945   -2.8051   -0.1156 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3 18  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 11  1  0  0  0  0
  5 11  2  0  0  0  0
  5 13  1  0  0  0  0
  6 16  1  0  0  0  0
  6 18  1  0  0  0  0
  6 32  1  0  0  0  0
  7  9  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 10  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  2  0  0  0  0
 14 29  1  0  0  0  0
 15 17  2  0  0  0  0
 15 30  1  0  0  0  0
 16 17  1  0  0  0  0
 17 31  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 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>
132327091

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
5
2
3
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.56
10 0.28
11 0.56
12 0.14
13 0.23
14 -0.15
15 -0.15
16 0.12
17 -0.15
18 0.62
19 -0.14
2 -0.28
20 -0.3
29 0.15
3 -0.57
30 0.15
31 0.15
32 0.37
33 0.15
34 0.15
35 0.15
4 -0.82
5 -0.57
6 -0.55
7 0.37
8 0.37
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.2

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

> <PUBCHEM_CONFORMER_ID>
07E326B300000001

> <PUBCHEM_MMFF94_ENERGY>
47.7115

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.714

> <PUBCHEM_SHAPE_FINGERPRINT>
10622 236 17485344992513646791
11524674 6 16988841678884648607
12032990 46 18410575097659094904
12107183 9 18270128903129864713
12516196 113 18342455941914258664
12555020 224 18409439320071354767
12596602 18 17203610393545443946
12760667 363 18341894073933795735
13288520 33 18410575072115813213
13533116 47 18201438141922492473
13685833 64 18408888455591265451
13740256 8 18410013247264514290
13862211 1 18413107260015992542
13955234 65 18054227901745423120
14123256 34 18411427206549612926
14251752 14 17531237314574993877
14528608 73 8286202742716630745
15048467 5 9079113358543822374
15188451 53 16199856384831584599
15196674 1 18410293657226673977
15352361 1 18410856559650352074
15927050 60 17767121278738974996
17492 89 18049724311172106315
17857418 61 18410011031035269186
18006028 8 18343580724966138868
193927 3 18343032085664295902
19784866 240 18411706477912441784
200 152 18202282524382804129
20028762 73 18059571433740974734
20374829 77 18335137579186363306
20645477 70 18335136548225608553
21150785 3 13406797752952778211
21267235 1 18410862052902980658
21279426 13 18335414656391084005
21682296 61 18272094863625840959
221490 88 18190748724537328385
22224240 67 16773787100882042550
2297311 6 18200602389469957452
23402539 116 18413103939979606734
23522609 53 18122097326991418349
23559900 14 18336823203568808345
25147074 1 18339943553212934072
3004659 81 18113336414704590964
335352 9 18410009915013627117
3421961 26 18341328989619466608
351380 3 18411416198606358134
4214541 1 18410292510892425069
465052 167 18343588460202258830
5104073 3 18202008767341148801
559249 180 18411699859984828707
5718773 13 18269832185456950295
59682541 35 18272639166139122794
59755656 215 18336265643947341902
6138700 20 18336547131661163834
636775 8 18341624664502155638
77188 2 18412263947984349080
7970288 3 18410290277388742090
8863177 126 17970078944288191283
9709674 26 18117842333614619899

> <PUBCHEM_SHAPE_MULTIPOLES>
379.04
14.56
2.34
0.62
3.9
0.49
0
-10.82
-0.76
0.66
0.1
-0.13
-0.01
0.3

> <PUBCHEM_SHAPE_SELFOVERLAP>
815.287

> <PUBCHEM_SHAPE_VOLUME>
207.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
