70699519
  -OEChem-04252400013D

 39 40  0     1  0  0  0  0  0999 V2000
   -0.8181    1.8846   -0.9995 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9573    1.3309   -1.5591 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7034   -0.0721   -0.0277 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7583   -0.0263    1.0829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2803    0.0095    0.5907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8925   -1.2834   -0.9078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6441   -1.2869    1.9537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5333    1.2180    1.9556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1606    0.0362    0.4585 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8137   -0.6079   -0.2642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9255    1.1048   -0.9447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8541   -1.9549   -1.4247 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5064   -1.5329   -1.1936 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2156   -0.1934   -0.0182 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1603   -1.1355    0.3886 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5897    1.1388   -0.1935 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4794   -0.7454    0.6201 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9087    1.5290    0.0379 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8537    0.5868    0.4447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0088    1.0316    0.8827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2170   -0.5497    1.5298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8758   -1.6440   -1.1863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4546   -1.3023    2.6942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7227   -1.3443    2.5380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7421   -2.2127    1.3778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3389    1.3082    2.6951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5356    2.1474    1.3768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6011    1.1740    2.5278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9050   -0.1777    1.2389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4344    1.0388    0.1150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3741   -0.6838   -0.3315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0141   -2.8118   -2.0701 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2709   -2.0006   -1.8068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9418    2.6561   -1.5924 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8867   -2.1775    0.5356 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8726    1.8881   -0.5170 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2149   -1.4786    0.9379 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2007    2.5659   -0.1002 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8807    0.8907    0.6248 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 34  1  0  0  0  0
  2 11  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 11  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6 12  2  0  0  0  0
  6 22  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 12 13  1  0  0  0  0
 12 32  1  0  0  0  0
 13 33  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 35  1  0  0  0  0
 16 18  2  0  0  0  0
 16 36  1  0  0  0  0
 17 19  2  0  0  0  0
 17 37  1  0  0  0  0
 18 19  1  0  0  0  0
 18 38  1  0  0  0  0
 19 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70699519

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.65
10 -0.17
11 0.66
12 -0.15
13 -0.15
14 0.03
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.57
22 0.15
3 0.2
32 0.15
33 0.15
34 0.5
35 0.15
36 0.15
37 0.15
38 0.15
39 0.15
5 0.14
6 -0.29

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.4

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
0436C9FF00000003

> <PUBCHEM_MMFF94_ENERGY>
75.3349

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.502

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 17967823755628770778
11132069 177 18202284727479415878
11552529 35 18265346185956556954
12077114 3 18114454570337155788
12119455 92 18341611495203250575
12173636 292 17632863026873042061
12251169 10 18342179976990237570
12403814 3 18409727387252730037
12507560 40 18113897139680427724
12633257 1 18114762463446811817
13024252 1 16805035216694781103
13083527 12 17758420830222461411
13214271 11 18186802512690833111
13224815 77 18409730685956385942
13296909 8 16950282892845939093
13583140 156 18259701194648840690
13675066 3 18261106375225871386
13693222 15 17968104126519148896
14004511 7 18060135440756529046
14142880 1 18343023251128006569
14289901 80 17313110773750906936
15309172 13 18272089392037653942
15342168 16 18059867146591533073
15375462 478 17968098633356210804
15534591 1 16271935878422476763
15653759 3 17603587409134801328
15775835 57 18343021124992055046
16945 1 18272093734049195351
17349148 13 17489579027118484830
18186145 218 18131353007995206350
18219364 16 18343299249593756868
200 152 18201711873552891191
20261772 1 18412546543840911644
20361792 2 12973892532436899790
204376 136 18131635581771719558
20600515 1 17604449435141677413
21452121 199 14710339276441732729
21524375 3 17704075074978965406
21864079 5 17632584859459428656
2306618 200 18343292669814655113
23184049 59 18341899580308703028
23402539 116 17967244309106872503
23419403 2 16011557433356802919
23559900 14 17531245020284509826
26918003 58 17458340866511858752
27216 239 18412265021435100505
4340502 62 17775018860302760611
4921388 177 13686291404940512861
5104073 3 18114174216869558488
633830 44 17489597731748174444

> <PUBCHEM_SHAPE_MULTIPOLES>
379.27
8.07
1.83
1.56
7.3
0.36
-0.22
-2.08
-2.13
-0.16
0.43
-1.58
-0.19
-0.3

> <PUBCHEM_SHAPE_SELFOVERLAP>
814.344

> <PUBCHEM_SHAPE_VOLUME>
207.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$