67174570
  -OEChem-04252402053D

 35 36  0     0  0  0  0  0  0999 V2000
    1.7032    1.6953    1.1014 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8376   -2.5836    0.0975 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9928    2.7438    0.5038 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4707   -1.3610    0.7870 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1123   -0.6233   -0.0639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1525    0.7645    0.0424 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3609   -0.5896    0.5688 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3055    0.7504    0.6667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8628   -1.3604    0.1930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9445    1.5218    0.4134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2692   -1.3298   -0.4182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3495    1.4493   -0.2047 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7211   -2.5950    0.0939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4597   -0.6451   -0.6636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4998    0.7429   -0.5569 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3759    1.9985   -0.5442 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1775   -2.9174    0.1930 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5835    2.8750   -0.4540 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9854   -3.0561   -0.8643 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7971    2.5200   -0.8913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2645   -2.4129   -0.5082 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2726   -0.8585    1.1596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4073    2.5319   -0.1284 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1991   -3.4291    0.5758 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4214   -2.5359   -0.9598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3554   -1.1948   -0.9379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4267    1.2757   -0.7479 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6152    1.0420   -1.0220 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6227    2.5001   -1.1613 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5957   -3.0622    1.1864 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4585    3.8704   -0.0336 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0334   -3.2987   -0.7262 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6215   -2.9303   -1.8780 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6325    3.2069   -0.8110 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9790    1.5463   -1.3326 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 16  1  0  0  0  0
  2  9  2  0  0  0  0
  3 10  2  0  0  0  0
  4  7  1  0  0  0  0
  4 13  1  0  0  0  0
  4 22  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 11  2  0  0  0  0
  6 10  1  0  0  0  0
  6 12  2  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
 11 14  1  0  0  0  0
 11 21  1  0  0  0  0
 12 15  1  0  0  0  0
 12 23  1  0  0  0  0
 13 17  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
 14 15  2  0  0  0  0
 14 26  1  0  0  0  0
 15 27  1  0  0  0  0
 16 18  1  0  0  0  0
 16 28  1  0  0  0  0
 16 29  1  0  0  0  0
 17 19  2  0  0  0  0
 17 30  1  0  0  0  0
 18 20  2  0  0  0  0
 18 31  1  0  0  0  0
 19 32  1  0  0  0  0
 19 33  1  0  0  0  0
 20 34  1  0  0  0  0
 20 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
67174570

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
31
5
12
18
32
14
19
3
23
13
29
28
26
8
21
10
24
20
25
30
2
9
27
22
17
7
11
15
16
4
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.33
10 0.47
11 -0.15
12 -0.15
13 0.51
14 -0.15
15 -0.15
16 0.37
17 -0.29
18 -0.29
19 -0.3
2 -0.57
20 -0.3
21 0.15
22 0.4
23 0.15
26 0.15
27 0.15
3 -0.57
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
4 -0.87
5 0.09
6 0.09
7 0.11
8 0.12
9 0.47

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 19 hydrophobe
1 2 acceptor
1 20 hydrophobe
1 3 acceptor
1 4 cation
1 4 donor
6 5 6 11 12 14 15 rings
6 5 6 7 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
3

> <PUBCHEM_CONFORMER_ID>
040100AA00000001

> <PUBCHEM_MMFF94_ENERGY>
53.0243

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.616

> <PUBCHEM_SHAPE_FINGERPRINT>
10756046 5 18410573950807764556
10967382 1 18339910615408661523
1100329 8 17981891839307994865
11045515 52 17901672562172488878
11370993 70 18192998338555967260
11680986 33 18409729560332401203
11963148 33 17975965789541652339
12173636 292 17904759230250530500
12553582 1 18051120407386865219
14508225 48 17979916012971192486
14790565 3 18053394192943245769
14955137 171 17546761177703683112
15502722 9 18409166631953776390
15536298 74 18271794692777556795
167882 2 18335706048737236444
16945 1 18123455349064104065
19591789 44 17472984381424902747
20028762 73 17047117169800083295
20612939 158 18410289169402587677
20645476 183 17752759409800012672
21029758 27 18120664521863903083
21267235 1 18270398270883683751
21634736 98 18339638932424882431
221490 88 18409730655902755723
23114952 82 18262224556459584261
2334 1 18339348747818562883
23366157 5 18186795855692166538
23402539 116 18267864080785647916
23419403 2 17608129482767934928
23557571 272 17627228957900477190
23558518 356 18267305322609135137
23559900 14 18270106921049068626
23566358 2 18338228272133863292
25147074 1 18131075888105083329
266924 87 18410578392041812604
2748010 2 18339062840435674155
3298306 158 18269559506482649100
335352 9 18053938455867969261
350125 39 18123190100511475417
4280585 95 18121492458900453874
5085150 59 18269836571118991764
59554788 191 18197209244087138863
6138700 20 18409452480093430860
7364860 26 18342167860839990466
81228 2 17693385438619463842
90316 7 17324908271318444434
9709674 26 18410004447146031075
9981440 41 18191022516012686760

> <PUBCHEM_SHAPE_MULTIPOLES>
398.72
8.34
4.17
0.92
0.28
1.32
0.02
-1.49
-3.37
-6.11
-0.44
-0.4
-0.17
-0.47

> <PUBCHEM_SHAPE_SELFOVERLAP>
832.508

> <PUBCHEM_SHAPE_VOLUME>
226.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$