897193
  -OEChem-05042408363D

 34 36  0     0  0  0  0  0  0999 V2000
    7.0833   -2.5135   -0.0848 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.9219    3.1838    0.1400 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6057   -0.7378   -0.0357 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0753    0.6056    0.0312 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1359    1.5617    0.0631 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3490    0.8199    0.0227 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5036    0.2288    0.0241 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3633    1.1012    0.0572 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2326    1.6137    0.0710 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6956    0.6609   -0.5569 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4184   -1.0513    0.5718 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4825    2.4730    0.1170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5002   -0.0017   -0.0167 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8027   -0.1871   -0.5905 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5255   -1.8992    0.5383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0025    0.4223    0.0116 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7176   -1.4671   -0.0428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7540    0.5865    0.0028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3490   -1.3773   -0.0751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8888   -0.2239   -0.0371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4837   -2.1876   -0.1151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7535   -1.6107   -0.0960 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7957    1.6439   -1.0099 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5016   -1.4091    1.0342 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3656    3.0953    0.1599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5902    2.4703    0.0997 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7241    0.1612   -1.0502 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4452   -2.8936    0.9698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5261    1.8205    0.0643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8705    1.6657    0.0484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4052   -1.9011   -0.0934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8776    0.2251   -0.0223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3800   -3.2680   -0.1611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6370   -2.2417   -0.1272 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2  9  1  0  0  0  0
  2 12  1  0  0  0  0
  3 16  2  0  0  0  0
  4  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5  9  1  0  0  0  0
  5 16  1  0  0  0  0
  5 26  1  0  0  0  0
  6 13  1  0  0  0  0
  6 16  1  0  0  0  0
  6 29  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  2  0  0  0  0
  7 11  1  0  0  0  0
  8 12  2  0  0  0  0
 10 14  1  0  0  0  0
 10 23  1  0  0  0  0
 11 15  2  0  0  0  0
 11 24  1  0  0  0  0
 12 25  1  0  0  0  0
 13 18  2  0  0  0  0
 13 19  1  0  0  0  0
 14 17  2  0  0  0  0
 14 27  1  0  0  0  0
 15 17  1  0  0  0  0
 15 28  1  0  0  0  0
 18 20  1  0  0  0  0
 18 30  1  0  0  0  0
 19 21  2  0  0  0  0
 19 31  1  0  0  0  0
 20 22  2  0  0  0  0
 20 32  1  0  0  0  0
 21 22  1  0  0  0  0
 21 33  1  0  0  0  0
 22 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
897193

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
7
10
8
4
3
9
2
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
34
1 -0.18
10 -0.15
11 -0.15
12 -0.11
13 0.12
14 -0.15
15 -0.15
16 0.69
17 0.18
18 -0.15
19 -0.15
2 -0.08
20 -0.15
21 -0.15
22 -0.15
23 0.15
24 0.15
25 0.15
26 0.37
27 0.15
28 0.15
29 0.37
3 -0.57
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
4 -0.57
5 -0.49
6 -0.55
7 0.05
8 0.17
9 0.44

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

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

> <PUBCHEM_CONFORMER_ID>
000DB0A900000001

> <PUBCHEM_MMFF94_ENERGY>
57.1578

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.49

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 11167939182462471159
10299344 5 18408890624375624471
10411042 1 18339361869207922224
10622 236 17534606124378572554
11524674 6 17060618911022780079
11963148 33 18339637833568272782
12107183 9 18269563750053483769
12166972 35 18040438780708327820
12516196 113 18413387644292575592
12592606 108 18341610434979727631
12596602 18 17703792534934352802
13073987 5 18271246135861268961
13248334 5 18194964265352491152
13533116 47 18271243931878342905
13685833 64 18411699885316847656
13690498 29 18114176398306561373
13862211 1 18411420587999338778
13911852 28 18338796710929050318
13955234 65 18055351602518370344
14123256 34 18411142424136789514
14420673 8 18410013234949727343
14931854 50 17822292323757554850
15183329 4 18334573534422586987
15927050 60 17767120178990015892
17134984 74 17313104168107472434
17492 89 18122062267985153691
17844677 252 18411425050898192417
17857418 61 18411982477159102515
19784866 240 18412549798999165961
1979834 28 17274829038578221894
20028762 73 18341049628009752158
20526848 3 9223225256717037962
20832881 197 18410293618608898497
21130935 74 18271807990550258211
21150785 3 11963390782846827867
21267235 1 18411141320287587210
21585483 132 18268690857743088263
21682296 61 18411704288027785995
221357 26 18260827098571101472
22950370 63 18410295791793856020
22956985 138 17342396090154012246
23016692 55 18411989056927752524
23522609 53 18122660268471059997
23559900 14 18337949116708699609
249999 5 18057316400286342448
270888 7 9079106757411099534
28498 318 18409445874275422173
3004659 81 18113617872427683458
314194 84 18335711541504536232
335352 9 18410854353039690013
3421961 26 18340764935653877792
3472631 163 10737297831140652202
351380 3 18413105056671304942
3627633 1 18268431222769984024
4073 2 18043814401327028665
439807 62 18260548905049670727
46194498 28 17313664961934589676
465052 167 18272373074891097804
5104073 3 18060144279862827425
54039377 194 18339365163611563926
543368 44 8286202747776638227
559249 180 18341894074614232233
5718773 13 18337952278063338954
59682541 35 18272639170338949696
6138700 20 18409167684305647235
636775 8 18270408166799928086
77188 2 18411981364869224240
7970288 3 18339358574546201390
8863177 126 18263087785078570811
960060 61 17894917359830638204
999808 66 17967827076277054315

> <PUBCHEM_SHAPE_MULTIPOLES>
437.66
19.97
2.92
0.67
11.43
0.86
0
-16.25
1.39
-2.33
-0.16
-0.31
-0.03
-0.36

> <PUBCHEM_SHAPE_SELFOVERLAP>
930.439

> <PUBCHEM_SHAPE_VOLUME>
245.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$