11277418
  -OEChem-05032422283D

 35 37  0     0  0  0  0  0  0999 V2000
   -6.3384   -1.1196   -0.0796 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.8230    2.6741   -0.4131 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8552    0.0027    0.3780 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6300    0.3896    0.0444 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2284    1.6674   -0.0642 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0127    0.8914    0.2942 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1415   -1.3760    0.7699 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0421    0.3141   -0.6748 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1568   -1.9895   -0.1914 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4090   -1.1218   -0.3046 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5914    0.4506    0.1984 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4551   -0.5268    0.3006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1456    1.6820   -0.1699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9728    0.0348    0.0148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9534    0.9612    0.3808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3520   -1.2513   -0.3809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3016    0.6047    0.3517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7002   -1.6078   -0.4103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6751   -0.6798   -0.0439 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4539    1.0025    1.2921 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7359    1.8963   -0.0436 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2651   -2.0283    0.7935 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5489   -1.3751    1.7887 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9421    0.9389   -0.6774 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6338    0.3301   -1.6932 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7014   -2.0972   -1.1839 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4322   -2.9939    0.1491 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0847   -1.5397   -1.0591 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9478   -1.1283    0.6508 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5213   -1.2829   -0.4855 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3591   -0.9460    1.3051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7114    1.9553    0.7424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6186   -1.9950   -0.6792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0502    1.3343    0.6499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9769   -2.6117   -0.7222 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  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3 11  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5 11  2  0  0  0  0
  5 13  1  0  0  0  0
  6  8  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7  9  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 10  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 10  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 12  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 32  1  0  0  0  0
 16 18  2  0  0  0  0
 16 33  1  0  0  0  0
 17 19  2  0  0  0  0
 17 34  1  0  0  0  0
 18 19  1  0  0  0  0
 18 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11277418

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
7
9
3
4
6
8
5
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.18
11 0.44
12 0.36
13 0.84
14 0.12
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 0.18
2 -0.57
3 -0.79
32 0.15
33 0.15
34 0.15
35 0.15
4 -0.48
5 -0.66
6 0.37
7 0.37

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.6

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

> <PUBCHEM_CONFORMER_ID>
00AC146A00000001

> <PUBCHEM_MMFF94_ENERGY>
48.173

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.373

> <PUBCHEM_SHAPE_FINGERPRINT>
11046707 91 18341611503582253593
12107183 9 17694227668441194370
12236239 1 18272654567169035697
12516196 113 18343863337702916801
12553582 1 18337094722658222522
12596602 18 17346881177912777259
12633257 1 15769491014753623435
13167823 11 18342175570179874378
13288520 33 18412826889431127519
13533116 47 18201438137806814601
13551218 46 18272653420292046071
13583140 156 14404892579460162255
13685833 64 18335987540746383163
13862211 1 18408038498585163082
14341114 176 18411422851642477619
15196674 1 18411136913661704035
15242433 33 18409730664228575718
17492 89 18121215381870365362
17804303 29 18202001032004684761
17834072 33 18412545426964804790
17844677 252 18272657848007598464
1813 80 17821449053730059420
18222031 100 18340195371423790577
19141452 34 18202562908343103647
200 152 18272369775886774296
20281475 54 18411698755798601024
20374829 77 18409444761172224978
20612939 158 17967820503995915812
20645477 70 18411138005085011870
21150785 3 13045940249025961099
21267235 1 18410581708135866523
221490 88 18117845631806611883
2215653 11 18410284827095680087
22950370 63 18410577279396648418
2297311 6 18201729430952091724
23402539 116 18060414716931692797
23522609 53 18124628394184331609
23557571 272 18341336604279776492
23559900 14 18269265936746391521
239999 70 18130792274487561462
2871803 45 18260265231429486826
2916195 48 11097861821440190646
3004659 81 18259984856033047046
335352 9 18411135836690490973
34797466 226 17203337762069970788
351380 3 18411698789984512827
4214541 1 18341613676798931537
4325135 7 18335423491597631060
4463277 17 18408604760211408077
46194498 28 17313382391529767215
465052 167 18272374191219072054
5104073 3 18342736291029166458
559249 180 18340202999576072943
77779 3 18413671305365136538
8863177 126 17823993435986832811

> <PUBCHEM_SHAPE_MULTIPOLES>
372.07
13.03
2.03
0.72
2.15
0.45
-0.01
-6.12
0.86
-0.27
0.19
-0.18
-0.05
-0.31

> <PUBCHEM_SHAPE_SELFOVERLAP>
789.171

> <PUBCHEM_SHAPE_VOLUME>
209.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$