68224568
  -OEChem-04252413003D

 37 38  0     0  0  0  0  0  0999 V2000
   -0.7822   -1.9091   -0.1647 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2509    2.7468   -0.2896 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2197    1.4349   -1.2809 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2938   -1.7016    0.2604 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0081    1.2393   -0.1631 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4974    0.3510    0.7650 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4439   -0.1199   -0.0998 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4876   -1.1473   -0.1050 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0100    2.3041   -0.1544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3477    0.4705   -0.2402 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6582    1.5842   -0.2331 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0546   -0.8121   -0.1752 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8092   -0.4562   -0.0318 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9200   -2.4863   -0.0418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7828    0.8103   -0.3221 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5681    2.5289    1.2357 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2205   -1.7877    0.0302 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2758   -2.8034    0.0254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9199    0.5600    0.9153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7459   -0.5548    0.3073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1177   -0.2514   -0.2377 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7977    2.0855   -0.8836 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5535    3.2404   -0.4960 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5979    0.2888   -0.0422 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2089   -3.3094   -0.0439 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3065    3.3371    1.2165 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0522    1.6478    1.6631 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7699    2.8236    1.9262 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2786   -2.0280    0.0782 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5902   -3.8417    0.0725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0210   -0.1555    1.5059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1484    0.6237    1.9829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1905    1.5042    0.4321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7020   -1.6048   -0.2350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0305    0.4497   -1.0713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5881   -1.1720   -0.5934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7353    0.1790    0.5543 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 34  1  0  0  0  0
  2 11  2  0  0  0  0
  3 15  2  0  0  0  0
  4 20  2  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  6 15  1  0  0  0  0
  6 19  1  0  0  0  0
  6 31  1  0  0  0  0
  7  8  1  0  0  0  0
  7 13  2  0  0  0  0
  8 12  1  0  0  0  0
  8 14  2  0  0  0  0
  9 16  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 10 15  1  0  0  0  0
 13 17  1  0  0  0  0
 13 24  1  0  0  0  0
 14 18  1  0  0  0  0
 14 25  1  0  0  0  0
 16 26  1  0  0  0  0
 16 27  1  0  0  0  0
 16 28  1  0  0  0  0
 17 18  2  0  0  0  0
 17 29  1  0  0  0  0
 18 30  1  0  0  0  0
 19 20  1  0  0  0  0
 19 32  1  0  0  0  0
 19 33  1  0  0  0  0
 20 21  1  0  0  0  0
 21 35  1  0  0  0  0
 21 36  1  0  0  0  0
 21 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68224568

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.53
10 0.03
11 0.62
12 0.05
13 -0.15
14 -0.15
15 0.62
17 -0.15
18 -0.15
19 0.36
2 -0.57
20 0.45
21 0.06
24 0.15
25 0.15
29 0.15
3 -0.57
30 0.15
31 0.37
34 0.45
4 -0.57
5 -0.48
6 -0.73
7 0.12
8 0.03
9 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 donor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 6 donor
6 5 7 8 10 11 12 rings
6 7 8 13 14 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
21

> <PUBCHEM_CONFORMER_ID>
0411063800000001

> <PUBCHEM_MMFF94_ENERGY>
56.4005

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.547

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 18041293075225697690
10411042 1 18122627159026669310
10493431 412 18053098707867559424
10967382 1 18410293636062794604
11680986 33 18263655102586223779
12107183 9 17838348384794191897
12236239 1 17847059974345088045
12403259 226 18264203600364791692
12553582 1 18268985406720644646
13140716 1 18339637949515383090
13533116 47 18343584058087399785
13862211 1 18336828576810512658
14178342 30 18053372481983212992
14787075 74 18114755849693307330
14790565 3 17614853236911812332
14955137 171 17988648441756299878
15042514 8 17689715260400888658
15196674 1 18337112258940827973
15475509 84 17986684657785791985
15536298 74 18341898523298322875
16945 1 18339916014261628292
18785283 64 18336262431680770680
19591789 44 18409450280105239878
200 152 18271803498093301687
20028762 73 18202278096304106527
20645477 70 18334010597005842789
20739085 24 18261953059008478052
21267235 1 18338805507365191390
221490 88 18334866038632960955
22182313 1 18115290229155017565
2334 1 18194678396649389276
23559900 14 18260553350219230035
2748010 2 18262223422788970476
2871803 45 18040715827510744555
31174 14 18411979135679957404
3286 77 18337394850609224092
33824 294 18409449223416236345
3421961 26 18410573968124562912
350125 39 18410293644584189884
42630746 31 18342455975994467528
5104073 3 18412834590376094395
5283173 99 17968648308299437205
58807428 26 18267566087754490152
59755656 215 18409168844162711884
7364860 26 18413670219170959736
9709674 26 18188497994508493379

> <PUBCHEM_SHAPE_MULTIPOLES>
398.73
9.91
3.07
0.83
13.61
0.25
-0.06
-2.65
-1.27
-3.79
-0.15
0.15
0.32
0.56

> <PUBCHEM_SHAPE_SELFOVERLAP>
845.712

> <PUBCHEM_SHAPE_VOLUME>
221.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$