69797992
  -OEChem-04262411563D

 28 29  0     0  0  0  0  0  0999 V2000
   -4.8692    1.5160   -0.2965 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7132   -0.7147    0.1041 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8148   -0.1733    0.0315 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4462    1.0964    0.5221 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4405    0.7794   -0.9446 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3322   -0.3171    0.0678 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6423   -0.1295    1.2656 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6340   -0.6400   -1.0958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4435   -0.5877    0.1360 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2545   -0.2648    1.2998 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2463   -0.7753   -1.0618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9274   -0.7316    0.1723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6810    0.5742   -0.1068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1765    0.3680   -0.0937 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3779   -1.0836    0.2261 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3891    1.0193    1.0504 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8180    1.9137    0.8556 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8086    1.3871   -1.5812 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3796    0.4894   -1.4009 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1738    0.1184    2.1806 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1591   -0.7929   -2.0351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2716   -0.1150    2.2389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2862   -1.0260   -1.9755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2321   -1.1318    1.1491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2347   -1.4984   -0.5520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4004    0.9682   -1.0902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4301    1.3210    0.6551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8386    1.3679   -0.2724 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 28  1  0  0  0  0
  2 14  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 15  1  0  0  0  0
  4  5  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 20  1  0  0  0  0
  8 11  2  0  0  0  0
  8 21  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 22  1  0  0  0  0
 11 23  1  0  0  0  0
 12 13  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 13 14  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69797992

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.65
10 -0.15
11 -0.15
12 0.14
13 0.06
14 0.66
15 0.1
16 0.1
17 0.1
18 0.1
19 0.1
2 -0.57
20 0.15
21 0.15
22 0.15
23 0.15
28 0.5
3 -0.07
4 -0.2
5 -0.2
6 -0.03
7 -0.15
8 -0.15
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 acceptor
3 1 2 14 anion
6 6 7 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
0429086800000001

> <PUBCHEM_MMFF94_ENERGY>
29.8503

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.355

> <PUBCHEM_SHAPE_FINGERPRINT>
10465860 250 10953455236907584183
11132069 177 15285360625958264563
11287383 113 18272090538656706987
11401426 45 16128649756642461962
114248 4 17917712422038895609
11471102 20 16630807716453621106
12236239 1 17385438839297034795
12251169 10 14490194920525477738
12616999 72 17418096498973092622
12670543 26 16773247205880360868
13675066 3 15213016046437242374
13690532 89 13542467561670776356
13760787 19 18413106186664811990
13760787 5 16702315554672535610
14123238 8 18335421287651653871
14252887 29 14562526241603776368
14576447 43 14764337228631766709
14911166 2 16415481571188656598
14943859 89 18410854373528011210
14993402 34 15123790690859860830
15048467 5 17894914053196417708
15848700 24 14836405826676463866
187816 3 16271932627316778538
19026448 4 18336837458760410026
19026448 5 18260541255976797186
200 152 13973968709463382835
20645477 70 17274551940199695998
20871999 31 17774431819044307039
21119208 17 14333126377531094221
21293036 1 16702304559450600394
21501925 9 13406791116758820142
21637258 2 10807940315032767092
22713019 99 14549025390097979044
22854114 59 15936126365471411572
231179 274 18272650147320659816
23402539 116 18409724067216675695
23402655 69 16845291592983400889
23557571 272 18339654428846026647
23559900 14 18200032833266731670
26918003 58 11891328759853708949
2748010 2 16126950036315079858
2916195 48 18335415811373562600
3060560 45 16056594348711220076
3071541 37 17632583716950596510
4047638 21 18187086152721405634
42 15 8646773295879067713
449060 50 17312821571748365491
465052 167 11891337530266858240
4990 188 15195571208041552708
76465 3 13254253631582136492
81539 233 18059576858331609446

> <PUBCHEM_SHAPE_MULTIPOLES>
276.37
9.97
1.12
1.08
5.72
0.01
-0.26
-0.12
-4.2
-0.74
0.12
0.37
-0.02
0.07

> <PUBCHEM_SHAPE_SELFOVERLAP>
573.801

> <PUBCHEM_SHAPE_VOLUME>
158.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$