735755
  -OEChem-09032120293D

 31 31  0     0  0  0  0  0  0999 V2000
    3.3749   -0.3400   -0.1563 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4031    2.2533   -0.1884 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6060   -2.4652    0.0027 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2889   -0.9975   -0.4234 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9738    1.1555    0.2621 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7148    0.3586    0.0333 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0323   -0.1106   -0.0940 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5467    1.1968   -0.1099 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1445   -1.1835   -0.0141 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1731    1.4314   -0.0464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2291   -0.9488    0.0495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1469    0.6033    0.0997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1083   -0.2982   -0.2001 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9463   -0.4887   -1.4539 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8769    2.7961    1.0425 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8910   -3.0346    1.2789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5329    0.0720   -0.0821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1942    2.4554   -0.0619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8876   -1.8094    0.1294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4358    1.6035    0.4160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8882   -1.3028   -0.5429 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8042    0.4220   -2.0444 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5055   -1.3454   -1.9733 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0191   -0.6653   -1.3374 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4277    2.0399    1.6108 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0428    3.1805    1.6382 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5541    3.6235    0.8139 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9845   -3.0764    1.8909 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6662   -2.4585    1.7938 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2567   -4.0536    1.1254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2487   -0.8036   -0.3623 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 14  1  0  0  0  0
  2  8  1  0  0  0  0
  2 15  1  0  0  0  0
  3  9  1  0  0  0  0
  3 16  1  0  0  0  0
  4 17  1  0  0  0  0
  4 31  1  0  0  0  0
  5 17  2  0  0  0  0
  6 10  2  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 18  1  0  0  0  0
 11 19  1  0  0  0  0
 12 13  2  0  0  0  0
 12 20  1  0  0  0  0
 13 17  1  0  0  0  0
 13 21  1  0  0  0  0
 14 22  1  0  0  0  0
 14 23  1  0  0  0  0
 14 24  1  0  0  0  0
 15 25  1  0  0  0  0
 15 26  1  0  0  0  0
 15 27  1  0  0  0  0
 16 28  1  0  0  0  0
 16 29  1  0  0  0  0
 16 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
735755

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.36
10 -0.15
11 -0.15
12 -0.18
13 -0.14
14 0.28
15 0.28
16 0.28
17 0.71
18 0.15
19 0.15
2 -0.36
20 0.15
21 0.15
3 -0.36
31 0.5
4 -0.65
5 -0.57
6 0.03
7 0.08
8 0.08
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
000B3A0B00000002

> <PUBCHEM_MMFF94_ENERGY>
76.5263

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.588

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 18187090550593849977
11471102 20 18410293618287047389
12532896 13 18121777498404055874
12616999 72 17967258572039323086
12730499 353 18260557740282689163
13140716 1 18337383967520694906
13167823 11 18273494602843181263
13380536 305 18410294744074783588
13862211 1 18337673019110300982
14251717 144 18411699893769586727
14576447 43 18411414029822018663
14911166 2 18410586080254182198
15442244 35 18122907534464923849
15536298 74 18272370909890333893
16945 1 18409728431024715480
18186145 218 18408037425133359533
20559304 39 18337104554038719314
20645477 70 18272652359350104455
21267235 1 18342186574513756423
21452121 103 18201711899201876224
21501502 16 18046349630222204637
221490 88 18338525247684695419
2255824 54 18409731780941093796
22854114 111 18410291432438869957
2334 1 18049728708996363218
23402655 69 18337110056287483933
23558518 356 17976534245795257318
23559900 14 18059012778986190839
239999 70 18273218616106778639
257057 1 17830443991016706778
2748010 2 18120105124017318370
29717793 49 17703789215684502365
3060560 45 18202285771130459462
3071541 37 18186809054121496150
33824 294 18408600396387426963
42630746 31 18342733069851374152
474 4 18264487454558757545
4990 188 18202293497580991279
5104073 3 18411702102068586401
543358 83 18267309737872230369
58807428 26 18193532662515151992
633830 44 18341049713386151053
7364860 26 18413386518995066402
81228 2 16823607870584473562
81539 233 18260823855939267413
84936 182 18201999979579955393
9999458 23 18335423495259537204

> <PUBCHEM_SHAPE_MULTIPOLES>
320.51
8.45
2.73
0.92
12.82
0.44
0
-0.57
-1.3
-3.19
1.18
-0.87
0.18
0.02

> <PUBCHEM_SHAPE_SELFOVERLAP>
661.449

> <PUBCHEM_SHAPE_VOLUME>
184.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$