71367152
  -OEChem-05042415563D

 38 39  0     1  0  0  0  0  0999 V2000
    0.7572   -3.1087   -1.4429 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1973   -2.0778   -1.9243 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0053   -1.4571    0.1288 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1861   -0.5386    0.4268 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3540   -0.7498    0.2504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3417   -0.9363    1.0210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0198    0.8840    0.0367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2338   -2.2111   -1.1822 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9144   -0.1204   -0.8610 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0250   -0.7338    1.4731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6332   -2.3546    1.4649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5013   -0.0142    1.3161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4675    1.7942    0.9378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4160    1.3104   -1.2308 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1460    0.5252   -0.7498 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2565   -0.0882    1.5845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3114    3.1311    0.5714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2599    2.6472   -1.5973 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8170    0.5412    0.4730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7075    3.5575   -0.6962 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0213   -2.2480    0.8916 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4093   -0.1180   -1.8229 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5984   -1.2175    2.3477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6826   -2.4020    2.5576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8926   -3.0830    1.1293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5971   -2.6834    1.0609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3922   -0.3503    0.7743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3363    1.0303    1.0435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7260   -0.0314    2.3883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1626    1.4820    1.9336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8519    0.6165   -1.9445 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5819    1.0163   -1.6149 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7785   -0.0747    2.5368 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1169    3.8402    1.2737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5691    2.9795   -2.5839 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7756    1.0444    0.5598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5864    4.5984   -0.9815 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5945   -3.5985   -2.2771 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 38  1  0  0  0  0
  2  8  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  3 21  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  2  0  0  0  0
  7 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 22  1  0  0  0  0
 10 16  2  0  0  0  0
 10 23  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 17  1  0  0  0  0
 13 30  1  0  0  0  0
 14 18  2  0  0  0  0
 14 31  1  0  0  0  0
 15 19  2  0  0  0  0
 15 32  1  0  0  0  0
 16 19  1  0  0  0  0
 16 33  1  0  0  0  0
 17 20  2  0  0  0  0
 17 34  1  0  0  0  0
 18 20  1  0  0  0  0
 18 35  1  0  0  0  0
 19 36  1  0  0  0  0
 20 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71367152

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
8
2
12
6
10
15
22
23
9
16
19
20
13
11
14
21
18
17
7
5
3
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.65
10 -0.15
11 0.14
12 0.14
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.57
20 -0.15
22 0.15
23 0.15
3 0.34
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
37 0.15
38 0.5
4 -0.17
5 -0.14
6 -0.28
7 0.03
8 0.66
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 acceptor
3 1 2 8 anion
3 6 11 12 hydrophobe
6 5 9 10 15 16 19 rings
6 7 13 14 17 18 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
0440F9F000000001

> <PUBCHEM_MMFF94_ENERGY>
59.2693

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.507

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 17917169224909152680
10863032 1 16950554476280994781
12035758 1 18261103102519360249
12035759 4 17047675721437045903
12403814 3 18339634654890397200
133893 2 17327443130714167748
14181834 199 17764866184168304991
14251751 93 18262812748626861566
14713325 29 17905928840508698830
14787075 74 17390527533481018440
14955137 171 17836970954042694355
15490181 8 17906444425114496864
15852999 172 17831558908602586932
15881359 60 18410566271611792327
1601671 61 18340225045653597241
16945 1 18113900433487729547
17980427 23 18270691986453631603
18981168 100 17907028278631543216
19765921 60 17616502109416795313
19868273 325 18268419316834626958
20510252 161 18261393330174968904
20511035 2 17905874899687542754
20600515 1 17896057510892409067
20723712 36 17840906089041809355
21486144 27 17131833209500784634
21524375 3 17761185753488254696
22112679 90 18124595546595380166
23419403 2 15905385253056788667
23526113 38 16971967186254431935
23558518 356 17619060630151479729
23598288 3 18262498339556075658
238 59 17695335984778378613
2748010 2 18126004862814590156
3250762 1 17835819507575585087
3380486 77 17693334088011948502
350125 39 17903653877308515099
4340502 62 17610894587758049333
5845 1 8421082840847437041
70251023 43 17840025140195796775
7364860 26 16905501742804801284
81228 2 17913749885486536270
90316 7 18260268559628110945
9925002 15 17339565208067364103
9981440 41 17767366173041311256

> <PUBCHEM_SHAPE_MULTIPOLES>
399.85
4.61
3.73
1.76
2.78
2.01
-0.3
-0.85
2.07
-2.08
-1.22
-0.2
-0.6
0.67

> <PUBCHEM_SHAPE_SELFOVERLAP>
851.517

> <PUBCHEM_SHAPE_VOLUME>
221.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$