166076107
  -OEChem-04242409063D

 41 43  0     0  0  0  0  0  0999 V2000
    3.6300   -0.8416   -0.6734 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6491   -2.2680    1.2046 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2912   -1.8962    0.0824 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8336   -0.7471   -2.1132 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0794   -0.4341   -0.1482 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1844    0.7142   -0.0290 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1997    1.8773   -0.6979 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9860    2.1235    1.4363 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5116   -0.4140    0.0454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8934    0.4202    1.2728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2243    0.0901   -1.2130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7190    1.9221    1.0504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0356    1.5900   -1.4353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4448    2.3954   -0.2057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2598   -1.3741    0.4578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8068   -1.2431    0.1784 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1262   -1.7108    1.1038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3753   -0.6530   -1.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9221   -0.9984   -0.3466 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4907   -1.5884    0.8413 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9891   -0.5307   -1.2722 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6533    0.8691    1.2385 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6929    2.6975    0.2324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8303   -1.4483    0.2254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3049    0.1129    2.1456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9453    0.2247    1.5182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2979   -0.1193   -1.1218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8691   -0.4551   -2.0959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0970    2.4689    1.9217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6516    2.1598    0.9658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9904    1.8063   -1.6853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6353    1.9086   -2.2958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2356    3.4578   -0.3742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5277    2.3039   -0.0553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6697    0.3400   -0.6593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1902   -2.1676    2.0378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0679   -0.3028   -1.7693 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1982   -1.9510    1.5816 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3039   -0.0679   -2.2033 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7277    0.0668    1.9589 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8433    3.7467    0.0265 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  6  1  0  0  0  0
  1 19  1  0  0  0  0
  2 15  2  0  0  0  0
  5  9  1  0  0  0  0
  5 15  1  0  0  0  0
  5 35  1  0  0  0  0
  6  7  1  0  0  0  0
  6 22  1  0  0  0  0
  7 23  2  0  0  0  0
  8 22  2  0  0  0  0
  8 23  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 24  1  0  0  0  0
 10 12  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 13  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 14  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 14  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 20  1  0  0  0  0
 17 36  1  0  0  0  0
 18 21  2  0  0  0  0
 18 37  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 38  1  0  0  0  0
 21 39  1  0  0  0  0
 22 40  1  0  0  0  0
 23 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
166076107

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 1.29
15 0.54
16 0.09
17 -0.15
18 -0.15
19 -0.01
2 -0.57
20 -0.15
21 -0.15
22 0.04
23 0.37
3 -0.65
35 0.37
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.65
40 0.15
41 0.15
5 -0.73
6 0.58
7 -0.71
8 -0.57
9 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 donor
1 8 acceptor
3 7 8 23 cation
5 6 7 8 22 23 rings
6 16 17 18 19 20 21 rings
6 9 10 11 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
09E61ECB00000001

> <PUBCHEM_MMFF94_ENERGY>
37.6814

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.69

> <PUBCHEM_SHAPE_FINGERPRINT>
10692045 39 17895181165786712530
10981352 41 7853559219998355785
11069576 57 15410068244609435492
11089746 13 18411697647560063966
11405975 8 18408041806021470834
11595378 159 15864066551046370012
12403259 415 18337402598793750295
12422481 6 16515952692744833102
12633257 1 15285357348861443754
13103583 49 13551191048655993605
13167823 11 8286203842133410227
13551218 46 8286195063790281385
13561361 72 17968370144051974084
13675066 3 17676214567249543155
14187579 7 17775568611405437833
1420 369 9583513218274239745
14216079 64 9007049163901199169
14223995 32 17753596949877146421
14528608 73 17417811772500299820
14739800 52 18337655482194069952
14848178 5 9367340419070400593
14848178 96 18410856564066905296
14950920 106 14129064720508768405
14951699 99 18041849527168186324
15081414 286 18341905112016246408
15209294 21 18040150747058326563
15342816 4 12751241363799265702
15463212 79 18341606049554842287
17844677 252 18341903990992540515
17959699 21 18343023284980849049
1813 80 12463564067423101667
18222031 100 11527947841785431971
19377110 9 15430608384146479798
193927 3 10592041366969246759
200 152 12895060783490011647
20691028 202 18338805507676648833
20715895 44 18412258415780862480
21033648 144 18410573985541854679
21033648 29 17603582985592748069
212916 134 17894346713248473274
21452121 103 18408598171984770730
21475661 188 18338792433400229416
21641784 216 15769786736215899443
21968339 14 17346876763377226840
22289505 5 18131072645446894696
22950370 63 8286197266802373679
22956985 138 8197651478547835558
23559900 14 18334587836795934926
23569914 2 17766228281280992217
23590187 173 18341333379212770762
25122255 55 9439404631711057929
2838139 119 18202560696150142064
2916195 48 18409448094372639411
314194 84 8646469822380703187
316301 35 9295297114557815756
328310 1195 18059856198698855224
33382 64 7925910400176495644
341906 21 18187932823655708844
3459 39 18114726197049107321
3472631 163 18199751341616242181
34797466 226 17846504746505702863
3680242 22 18040710342705768912
465052 167 11674870075100403600
495365 180 18413672426832233334
5104073 3 18040435486199802427
57483677 66 8358257046915046319
633830 44 18412824690018060206
6371380 46 18187927223398988242
7064713 232 17748827435902135086
7237137 82 16557894779752697999
7918774 8 10591756619327884981
79837 15 17459198528484517587
90127 26 18342751731489829438
960060 61 15554734365030177414
999808 66 12035991479436269040

> <PUBCHEM_SHAPE_MULTIPOLES>
439.65
14.73
2.7
1.51
4.27
1.33
0.22
10.7
-0.14
-1.16
-0.67
-0.03
0.04
1.32

> <PUBCHEM_SHAPE_SELFOVERLAP>
919.057

> <PUBCHEM_SHAPE_VOLUME>
248.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
