16212225
  -OEChem-10101915033D

 32 32  0     0  0  0  0  0  0999 V2000
   -2.8803   -1.6037   -0.1751 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5933   -1.8453   -0.0198 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3987    1.2252    0.4013 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4192   -3.1686   -0.1720 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1480   -1.1994   -1.5438 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8591   -1.4051    0.8790 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0767    1.2042    0.0614 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0881    2.6616   -0.0549 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1365    0.4121    0.0403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3382    0.6069    0.2846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4431    3.3557    1.1926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6021    3.1792   -1.3108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3424   -0.9090    0.3376 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5100   -0.3220    1.1661 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9310    0.3839   -1.1058 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6777   -1.0845    1.1458 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0990   -0.3786   -1.1262 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4723   -1.1127   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1585    2.8914   -0.1323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5319    3.3063    1.2814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0114    2.9178    2.0994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1736    4.4178    1.1761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6870    3.0384   -1.2788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2299    2.6644   -2.2030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4122    4.2503   -1.4388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1588   -1.2425    1.3621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6064   -1.3345   -0.3492 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9162   -0.2930    2.0759 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6503    0.9458   -1.9925 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9713   -1.6522    2.0238 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7171   -0.4022   -2.0189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2562   -3.5608    0.7180 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  2  0  0  0  0
  1  6  2  0  0  0  0
  1 13  1  0  0  0  0
  2 18  1  0  0  0  0
  3 10  2  0  0  0  0
  4 32  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 19  1  0  0  0  0
  9 14  2  0  0  0  0
  9 15  1  0  0  0  0
 10 13  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 14 16  1  0  0  0  0
 14 28  1  0  0  0  0
 15 17  2  0  0  0  0
 15 29  1  0  0  0  0
 16 18  2  0  0  0  0
 16 30  1  0  0  0  0
 17 18  1  0  0  0  0
 17 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
16212225

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
25
36
44
32
13
37
30
8
34
22
20
40
23
45
26
21
27
38
39
14
41
49
10
31
17
50
15
43
19
11
48
28
2
4
29
5
42
35
3
16
46
9
24
18
12
7
6
47
33

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 1.38
10 0.57
13 0.17
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 0.19
2 -0.19
28 0.15
29 0.15
3 -0.57
30 0.15
31 0.15
32 0.5
4 -0.68
5 -0.65
6 -0.65
7 -0.48
8 0.3
9 0.12

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
00F7610100000001

> <PUBCHEM_MMFF94_ENERGY>
54.8678

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.576

> <PUBCHEM_SHAPE_FINGERPRINT>
11578080 2 17823393007658286484
12202030 40 17417543393190150454
12500047 106 17906164050129182520
12553582 1 18411705425693232331
12707595 3 18337668745227347375
13140716 1 18412831269707283361
13533116 47 17907586079753321899
13931106 250 18118667847244552364
14787075 74 18190458449652975016
14817 1 13180751497480662861
16752209 62 18046050571839554589
16945 1 16177066390046347664
20291156 8 18409172142270528491
20361792 2 18411697729169496551
20600515 1 18130513014864792387
20645477 70 17907008840137485223
20671657 53 18337952406336909599
21634736 98 18260840323244807062
21731516 1 18339364179251201691
22112679 90 18339379503483601793
2255824 54 17831022690578129733
23114952 82 17826223288221826909
23184049 29 18411133606964433440
23402539 116 18260832558086451430
23419403 2 17178498729030311268
23526113 38 17605841540872940819
23557571 272 18343579621286176936
23559900 14 18269264674358211842
23598288 3 17826821168769895032
257057 1 18411415154501913909
2748010 2 18339062882884485953
458136 41 17325225407656494097
568465 68 16917066633876133406
6338986 31 18410567431042069406
7364860 26 17982172532510570833
74978 22 18267020755509158927
81228 2 18339922593539934017
90525 40 17828207588618436560

> <PUBCHEM_SHAPE_MULTIPOLES>
338.55
6.04
3.6
1.25
1.9
2.54
-0.13
-6.16
-0.44
-2.14
-0.01
0.08
0.3
-0.39

> <PUBCHEM_SHAPE_SELFOVERLAP>
682.365

> <PUBCHEM_SHAPE_VOLUME>
200

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$