70630243
  -OEChem-04262409343D

 28 28  0     0  0  0  0  0  0999 V2000
   -3.5087    0.4051    0.0765 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4538   -0.7691   -0.2829 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9073   -0.1878   -0.4814 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1667    1.5804   -0.9809 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5412    0.8177    1.5193 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6531   -0.5509    0.2786 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0921   -0.4739    0.4733 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9312    0.4332   -0.0801 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8430    0.5295    0.6279 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0828   -1.7049   -0.2590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1072   -0.6977   -0.0981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5370    0.4563    0.4395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2972   -1.7783   -0.4474 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5070    1.5591   -0.9829 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4098    0.3811    0.1975 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5044   -1.2634    1.0989 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2662    1.4349    1.0569 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7009   -2.5552   -0.5370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1255    1.3214    0.7237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7359   -2.6795   -0.8669 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5982    2.5165   -0.4598 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4823    1.4637   -1.3501 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1503    1.5907   -1.8693 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9663    0.2347   -0.7340 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7417    1.3171    0.6587 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6763   -0.4362    0.8760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7372    0.3003   -0.2941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6460    2.4335   -0.9132 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  2  0  0  0  0
  2 11  1  0  0  0  0
  3 27  1  0  0  0  0
  4 28  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7  8  2  0  0  0  0
  7 16  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  9 12  1  0  0  0  0
  9 17  1  0  0  0  0
 10 13  2  0  0  0  0
 10 18  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 19  1  0  0  0  0
 13 20  1  0  0  0  0
 14 21  1  0  0  0  0
 14 22  1  0  0  0  0
 14 23  1  0  0  0  0
 15 24  1  0  0  0  0
 15 25  1  0  0  0  0
 15 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70630243

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
3
8
4
6
2
7

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 1.51
10 -0.15
11 0.08
12 -0.15
13 -0.15
14 0.14
15 0.14
16 0.15
17 0.15
18 0.15
19 0.15
2 -0.35
20 0.15
27 0.5
28 0.5
3 -0.77
4 -0.77
5 -0.7
6 0.03
7 -0.18
8 -0.28
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 3 acceptor
1 4 acceptor
1 5 acceptor
3 8 14 15 hydrophobe
4 1 3 4 5 anion
6 6 9 10 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
0435BB6300000001

> <PUBCHEM_MMFF94_ENERGY>
3.5079

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.482

> <PUBCHEM_SHAPE_FINGERPRINT>
11401426 45 18060133263107850810
12815109 37 9151176449817869534
13583140 156 17240201040721039689
13705890 14 13542458778631454470
14252887 29 11891327622178063968
14289901 80 17167866386843045672
14415576 193 18335139769751579244
14897335 6 18342175566201476694
14911166 2 17917991702466731026
14943859 89 18412825806746123026
14993402 34 18272651263838064032
17834072 8 18342745105172592790
18186145 218 18341902848594329094
187816 3 17418095433857996402
19026448 4 16950564346131775747
200 152 10807941457409288342
20233049 118 18342734126882905584
20645476 183 18336261340548236830
20645477 56 18411698829124190360
20645477 70 17489315140222898750
21524375 3 18411981381636837758
22485316 2 11095882666049923030
231179 274 18187642479508254462
23402539 116 18335974337526071126
23402655 69 18130779011449261741
25 1 18272932700170819890
2748010 2 17700116987800838298
351380 3 8862946073877492128
366044 4 18343581858695333530
474 4 17313951951818021940
4990 188 16773802493379770612
537710 114 18342458149168843624
58051976 378 18341613698226061556
6430166 295 18409726275104152684
81539 233 18409166571830048318

> <PUBCHEM_SHAPE_MULTIPOLES>
289.07
9.45
1.54
0.94
0.8
0.25
-0.08
-3.47
0.33
0.04
0.37
-0.32
-0.26
-0.43

> <PUBCHEM_SHAPE_SELFOVERLAP>
577.981

> <PUBCHEM_SHAPE_VOLUME>
171.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$