57189960
  -OEChem-04272401213D

 27 27  0     1  0  0  0  0  0999 V2000
    2.6834    1.3130    1.9122 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.7375    0.9443   -0.4260 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7683    2.0648   -0.4601 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7450   -0.3735   -0.2563 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2977   -1.0685    1.0043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2261   -0.2914   -0.3027 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4669    0.3898    0.6978 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4730   -0.8979   -1.3464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8013   -2.5006    1.1600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3795    1.0064   -0.3899 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5584   -0.1418   -0.3885 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8591    0.4644    0.6551 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8652   -0.8230   -1.3893 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0495   -0.0859   -0.4704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0834   -0.9374   -1.1370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0415   -0.4990    1.9062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3937   -1.0964    0.9662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0750    0.8635    1.5131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0524   -1.4327   -2.1329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0373   -3.0959    0.2722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7206   -2.5386    1.3262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2849   -2.9728    2.0214 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3931   -1.3018   -2.2098 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3925    0.9516   -0.5407 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5011   -0.5613    0.4067 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4298   -0.6114   -1.3534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1414    1.8341   -0.5118 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2 10  1  0  0  0  0
  2 27  1  0  0  0  0
  3 10  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  4 15  1  0  0  0  0
  5  9  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  7 12  1  0  0  0  0
  7 18  1  0  0  0  0
  8 13  2  0  0  0  0
  8 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 13 23  1  0  0  0  0
 14 24  1  0  0  0  0
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
57189960

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.18
10 0.66
11 -0.14
12 0.18
13 -0.15
14 0.14
18 0.15
19 0.15
2 -0.65
23 0.15
27 0.5
3 -0.57
4 0.2
6 -0.14
7 -0.15
8 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 2 acceptor
1 3 acceptor
1 9 hydrophobe
3 2 3 10 anion
6 6 7 8 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
0368A64800000001

> <PUBCHEM_MMFF94_ENERGY>
28.8969

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.431

> <PUBCHEM_SHAPE_FINGERPRINT>
12138202 97 18334857199526832471
124424 183 18271524204691146982
12500047 106 18260545610809819690
12716758 59 18262244321920185579
12932764 1 18202284740422483054
13294875 104 17401468365350996625
13538477 17 17531242872341847977
13764800 53 18261398840623193297
13898156 1 16950571012026422987
14289901 80 18041847345440194512
15219456 202 18130785702296178376
15279307 12 17313383404989418722
15653759 3 18410858788981121378
15775835 57 16732704934676880085
15852999 172 18336264540077138047
16945 1 18187357744456187177
17844478 74 18270974551544907026
18175812 5 18343301500167150124
18219364 16 17632296838841457354
18534176 82 18408892836336406127
19026448 5 17603591854800434334
19049666 15 18269565944011248338
200 152 16128649752257648775
20201158 50 17988363676196005726
20715346 28 18201154472443982832
21061003 4 17631476542995473994
21639500 275 16845279579696221008
21930827 45 18334298656146358259
22112679 90 16877937282527653606
23236772 104 16515695480112113441
23402539 116 18334851706521844655
23402655 69 17417242109909069157
23493267 7 18408889516585123312
23526113 38 18058174925150462294
23557571 272 18336840799833152309
23559900 14 18335703819807627758
23598294 1 17822590398455284211
25 1 17914056395658530837
25610 171 18335139825549386665
2748010 2 17345184713470687614
276578 36 17896324601928654593
305870 269 17680707017225754629
6049 1 18270969058498084936
63268167 104 16702014318334804034
77492 1 16587743161407765755
81228 2 18261683678860068139
88987 49 18113894991758903763

> <PUBCHEM_SHAPE_MULTIPOLES>
278.24
5.6
1.79
1.48
1.17
0.03
-0.42
-0.88
-0.08
-0.91
-0.39
0.21
0.18
1.89

> <PUBCHEM_SHAPE_SELFOVERLAP>
562.647

> <PUBCHEM_SHAPE_VOLUME>
164.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$