70328886
  -OEChem-04192415593D

 27 27  0     0  0  0  0  0  0999 V2000
   -2.8094   -2.3116    0.1605 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.7713   -0.1722   -1.4464 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5415   -0.0673    0.8112 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2855    0.1828    0.5411 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7590    0.0714    0.7426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4709    0.3921    0.1645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9437    0.5475   -0.0360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4958   -0.9693    0.4516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3114    1.4396    0.4423 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5573    0.0054   -0.5648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8740   -0.8647    0.2634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6896    1.5443    0.2539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3627    0.2724   -1.4767 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0430   -0.0706   -0.3072 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9787   -0.8143    1.3542 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1071    0.9209    1.3462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4961   -0.1045    0.6511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2567    1.5657    0.2294 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3622    0.8975   -1.1708 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2620   -0.8803   -1.1388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0267   -1.9478    0.5274 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2867    2.3447    0.5078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1374    2.5316    0.1760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8566    0.9558   -2.1676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4416    0.4237   -1.5861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1370   -0.7482   -1.7967 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7328   -0.2336   -1.2621 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2 14  1  0  0  0  0
  2 27  1  0  0  0  0
  3 14  2  0  0  0  0
  4  5  1  0  0  0  0
  4  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  2  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 11  1  0  0  0  0
  8 21  1  0  0  0  0
  9 12  2  0  0  0  0
  9 22  1  0  0  0  0
 10 14  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70328886

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
33
26
15
17
25
23
35
29
2
34
13
9
28
14
27
4
5
36
31
16
11
30
3
24
18
8
32
22
12
7
20
10
21
19

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.18
10 0.06
11 0.18
12 -0.15
14 0.66
2 -0.65
21 0.15
22 0.15
23 0.15
27 0.5
3 -0.57
4 -0.14
5 0.14
6 -0.14
7 0.14
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 13 hydrophobe
1 2 acceptor
1 3 acceptor
3 2 3 14 anion
6 4 6 8 9 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
0431223600000001

> <PUBCHEM_MMFF94_ENERGY>
25.9921

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.43

> <PUBCHEM_SHAPE_FINGERPRINT>
10014705 185 17967812781686726916
10756046 5 18044661029675954517
11127187 94 18410294743974686799
12119455 92 14345791647555166217
12236239 1 17603580820886902824
14115302 16 18335143115373068101
14911166 2 18410566289187397677
14943859 89 16443346468248282105
14993402 34 18261106366288082445
15209294 21 12180115433407915791
15375358 24 18202562882377867406
16945 1 18410001127346911689
17870717 6 18270978876730091766
18186145 218 18260264187293556312
187816 3 18412821370324461469
200 152 16415477151287474905
20279233 1 17917713500487286418
20432913 95 15913614951899316702
20645476 183 17748824133499545979
20645477 70 16702025232389996524
20871999 31 18260546775083580071
21119208 17 17967533462883689140
21637258 2 15194985155918060605
22713019 99 17988915683121428543
23379529 103 17484500589385216983
23402539 116 18271801289968785533
23402655 69 17748828497196601900
23557571 272 18270699634946574622
23559900 14 18413107277971035976
2748010 2 18122613118830683345
2838139 119 16009291120975069703
293599 30 18338801092402477273
300161 21 17821726157115598052
3759504 43 17458344139651790163
4175511 318 18113894953436585751
58051976 100 18333733545666397910
9709674 26 18058740100128973806

> <PUBCHEM_SHAPE_MULTIPOLES>
278.24
8.93
1.54
1.05
7.86
0.55
0.33
0.47
3.29
-1.7
-0.21
0.19
-0.04
0.26

> <PUBCHEM_SHAPE_SELFOVERLAP>
559.153

> <PUBCHEM_SHAPE_VOLUME>
164.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$