10708
  -OEChem-05092412383D

 21 21  0     0  0  0  0  0  0999 V2000
    1.8313   -2.0164   -1.2941 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5863    2.3096   -0.5148 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9919    0.9276    0.0418 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9518   -2.2385    0.9648 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2474    0.4176    0.5574 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6825   -1.3229   -0.0353 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5194   -0.5786    0.0073 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9326    0.7528    0.0542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7881    0.1372    0.0214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8409   -0.8864   -0.0090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0145    1.7765    0.0848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3748    1.4686    0.0684 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4842   -1.6703   -0.0253 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3460    1.1068    0.0731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2064   -0.1836    0.0054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1552   -1.9273   -0.0453 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2749    2.8230    0.1355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0784    2.2960    0.0965 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4806   -2.7517   -1.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5397    2.5403   -0.4981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9462    0.7004    0.0311 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 19  1  0  0  0  0
  2 14  1  0  0  0  0
  2 20  1  0  0  0  0
  3 15  1  0  0  0  0
  3 21  1  0  0  0  0
  4 13  2  0  0  0  0
  5 14  2  0  0  0  0
  6 15  2  0  0  0  0
  7  8  2  0  0  0  0
  7 10  1  0  0  0  0
  7 13  1  0  0  0  0
  8 11  1  0  0  0  0
  8 14  1  0  0  0  0
  9 10  2  0  0  0  0
  9 12  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
 11 12  2  0  0  0  0
 11 17  1  0  0  0  0
 12 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10708

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
2
3
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.65
10 -0.15
11 -0.15
12 -0.15
13 0.63
14 0.63
15 0.63
16 0.15
17 0.15
18 0.15
19 0.5
2 -0.65
20 0.5
21 0.5
3 -0.65
4 -0.57
5 -0.57
6 -0.57
7 0.09
8 0.09
9 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
3 1 4 13 anion
3 2 5 14 anion
3 3 6 15 anion
6 7 8 9 10 11 12 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>
000029D400000001

> <PUBCHEM_MMFF94_ENERGY>
52.0156

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.924

> <PUBCHEM_SHAPE_FINGERPRINT>
10967382 1 18338234989209324369
10980938 120 18342459261554615767
11132069 177 18340760545943658440
11471102 20 18410287008548669669
12346645 6 18343863299027047111
12932764 1 17896324627782951639
13140716 1 18051692449532701809
13380535 76 18337389456125142442
14251717 144 18411695530262324511
14325111 11 18337672030845680273
14576447 43 17985529282071758303
15219456 202 18263074444836094813
15442244 35 18195528082587703617
15536298 74 18272370836822856478
161256 15 18339647724349265236
16945 1 18408326592037742512
17990270 104 18269558234597569646
18186145 218 18261957336911676503
19021347 11 18337389438955543370
193761 8 18194682562061304224
20201158 50 18334856134385245603
20588541 1 18337112370810535185
20645476 183 17535480536606392636
20645477 70 18412822465704821503
20871998 22 18053946156338369734
21501502 16 18339925896575480337
21501925 9 18339067199400341675
21524375 3 18267020755297973968
21650355 55 17324903882046815466
2334 1 18339360764736403073
23463225 33 18408035230167642336
23552423 10 18335706000859625837
2748010 2 18194677064513500628
528862 383 18410568483356523182
528886 8 18267580389230681344
53812653 166 18272082842133581921
581208 293 18412260666074466037
7364860 26 18272653407258866254
81228 2 17477485304960139049
81539 233 18334574689330868332

> <PUBCHEM_SHAPE_MULTIPOLES>
273.48
5.35
2.33
0.75
3.91
0.25
-0.06
-0.15
0.13
-1.52
-0.14
-0.35
0.24
-0.11

> <PUBCHEM_SHAPE_SELFOVERLAP>
588.72

> <PUBCHEM_SHAPE_VOLUME>
150

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$