70616411
  -OEChem-04252403363D

 33 34  0     1  0  0  0  0  0999 V2000
   -0.1045   -1.7402   -1.7728 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9440   -2.5072    0.1001 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3493   -0.1579   -0.0803 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9853   -0.0320    1.3361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1086    0.3052   -0.0034 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1611    0.5337   -1.1610 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4599    0.2742    1.3500 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4432   -1.5957   -0.5415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1147   -0.5596    0.4267 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1255    0.7212    0.2723 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4279    0.9347   -0.9782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4234    1.6133   -0.3715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4359   -0.1165    0.4889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8019   -1.9644    0.8259 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5884    1.0431    0.2973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7447    2.0564   -0.3095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7509    1.1916    0.1208 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5017    0.7793    1.8988 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8287   -0.9336    1.9386 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7059    0.7140   -2.1335 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9805    0.1392    2.2943 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9610    1.4228   -1.7882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6641    2.3212   -0.6905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2328   -0.7773    0.8196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7073   -2.6357   -0.0305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9788   -2.0430    1.5362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6527   -2.3703    1.3919 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7557    2.0979    0.0540 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1298    0.4288   -0.4302 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0313    0.8566    1.2816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9896    3.0763   -0.5913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7794    1.5370    0.1697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0521   -2.6667   -2.0906 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 33  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  6  1  0  0  0  0
  3  8  1  0  0  0  0
  4  7  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5  9  1  0  0  0  0
  5 12  2  0  0  0  0
  6 11  2  0  0  0  0
  6 20  1  0  0  0  0
  7 10  2  0  0  0  0
  7 21  1  0  0  0  0
  9 13  2  0  0  0  0
  9 14  1  0  0  0  0
 10 11  1  0  0  0  0
 10 15  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  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
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
 15 28  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
 16 17  2  0  0  0  0
 16 31  1  0  0  0  0
 17 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70616411

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
3
1
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.65
10 -0.14
11 -0.15
12 -0.15
13 -0.15
14 0.14
15 0.14
16 -0.15
17 -0.15
2 -0.57
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
3 0.34
31 0.15
32 0.15
33 0.5
4 0.14
5 -0.14
6 -0.29
7 -0.29
8 0.66
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 acceptor
3 1 2 8 anion
6 3 4 6 7 10 11 rings
6 5 9 12 13 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
0435855B00000002

> <PUBCHEM_MMFF94_ENERGY>
57.6495

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.428

> <PUBCHEM_SHAPE_FINGERPRINT>
107287 299 18131073688680595549
10922049 32 18341896285984326036
10948715 1 18411698768446002640
11132069 177 18333734628072041833
12119455 92 18131348605131481964
12138202 97 17417528137445027534
12251169 10 17894630365773505176
12326174 3 16845008987886855623
12382932 28 18333736797331083497
12423570 1 13396143377277659502
12592029 89 18337676321876686026
13140716 1 18120948458200058209
13380535 76 18408041793051594419
13464514 151 17842852026843824512
13538477 17 17968656158697332698
15219456 202 18339647728633630883
15309172 13 18272374195471490321
15375462 478 17894346704705881204
15775835 57 18131066043390914730
15852999 172 18339077090883954551
16945 1 18334304188116924517
1813 80 15792292575801677674
18186145 218 17632311072363173564
20510252 161 18341056327451202977
20511035 2 18268987600921541991
20525323 117 18335417980663985997
20645477 56 18200307857624375096
21501502 16 18340481150105658787
21524375 3 18342174479199866644
21947302 44 18196935470313707261
22445834 79 17458054971845151496
23227448 37 17982164832088357416
2334 1 17760379081679272765
23402539 116 18335133250371220327
23419403 2 16830614010226754618
23493267 7 18408326579247565696
23559900 14 18264493892667027830
25 1 17060344015334247936
2748010 2 18117572721279318085
276578 36 18343301444474935042
305870 269 18409445852115017078
474 4 16735809024139417228
495365 180 17771329895337842965
7097593 13 17676757691670330336
7364860 26 18197218035874754398
77492 1 17531527697524983164
81228 2 17481964032527291934

> <PUBCHEM_SHAPE_MULTIPOLES>
338.11
6.11
2.1
1.21
1.9
0.78
0.13
-3.2
-1.26
-0.95
0.31
0.51
0.25
0.25

> <PUBCHEM_SHAPE_SELFOVERLAP>
730.123

> <PUBCHEM_SHAPE_VOLUME>
184.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$