65434750
  -OEChem-04252416453D

 32 33  0     0  0  0  0  0  0999 V2000
   -1.0301   -2.2524   -0.6312 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.9007    0.7874   -0.0571 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8803    2.0437    0.3266 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4694    1.6451   -0.6751 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4775   -0.3631    0.0844 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3899   -2.3504    0.8109 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9171   -0.1002   -0.1555 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8665   -0.0870    0.0540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5855    0.4794   -0.2666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0203    0.7011    0.1386 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8012   -1.0592    0.4106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0825   -1.4721   -0.3466 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2947    1.1808   -0.3401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2891    0.1307    0.2416 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1639   -0.7636    0.3732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3513   -2.0426   -0.2436 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6574    1.4765   -0.3771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4546   -1.2411    0.0503 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5920    0.5043   -0.0205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0634    2.7826    0.6232 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2378   -1.2914    0.4154 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6410    1.9916   -0.6255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1918    0.6879    0.4665 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9033   -1.5114    0.6479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4799   -3.1105   -0.3927 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9926    2.4635   -0.6824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4420   -1.6866    0.1300 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0898   -3.0360    1.0642 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4169   -2.6151    0.8361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7667    3.8300    0.7422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5079    2.4697    1.5742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7796    2.7487   -0.2049 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2 19  1  0  0  0  0
  3 10  1  0  0  0  0
  3 20  1  0  0  0  0
  4  9  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 21  1  0  0  0  0
  6 11  1  0  0  0  0
  6 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
  7 12  1  0  0  0  0
  8 11  2  0  0  0  0
  8 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  2  0  0  0  0
 13 17  2  0  0  0  0
 13 22  1  0  0  0  0
 14 18  2  0  0  0  0
 14 23  1  0  0  0  0
 15 19  2  0  0  0  0
 15 24  1  0  0  0  0
 16 18  1  0  0  0  0
 16 25  1  0  0  0  0
 17 19  1  0  0  0  0
 17 26  1  0  0  0  0
 18 27  1  0  0  0  0
 20 30  1  0  0  0  0
 20 31  1  0  0  0  0
 20 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
65434750

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
5
1
18
26
28
31
24
13
32
2
23
22
27
30
20
19
16
6
3
29
9
4
15
7
10
8
12
25
17
21
11
14

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.19
10 0.08
11 0.1
12 0.19
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 0.19
2 -0.19
20 0.28
21 0.37
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.4
29 0.4
3 -0.36
4 -0.57
5 -0.55
6 -0.9
7 0.09
8 0.12
9 0.54

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 3 acceptor
1 4 acceptor
1 5 donor
1 6 cation
1 6 donor
6 7 10 12 14 16 18 rings
6 8 11 13 15 17 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
2

> <PUBCHEM_CONFORMER_ID>
03E6747E00000005

> <PUBCHEM_MMFF94_ENERGY>
80.2464

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.533

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 17908984654011489239
10616163 171 18411702118505188959
11315181 36 18334575776195289076
12107183 9 17905324022586218314
12173636 292 18342731919037301549
12236239 1 18187081771348361486
12251169 10 18410855468739228021
12390115 104 18059029276198401953
13140716 1 18192998115022417315
13167823 11 18409448094045754106
14445660 50 18410013204209417808
15042514 8 18196938983977497727
15196674 1 18409729534794621130
15442244 35 18337389327302354378
15536298 74 18411419505688906590
17492 89 18410012100561929387
17804303 29 18272652398068126265
1813 80 17022911116107023150
19050596 39 18407757045299196346
19422 9 18335139790925748131
200 152 18409726300357069698
20281475 54 18335976498047653546
20510252 161 18202289091387721977
21033648 29 15482385365840134954
21065198 48 18408319960671482706
21267235 1 18336836376175398294
21421861 104 17824255995763437290
21673915 165 18407758153411438018
2297311 6 18130801091121840933
23402539 116 18272365412949042629
23402655 69 18409167697480296668
23557571 272 18201727262315451588
23559900 14 18270390706728980937
34934 24 18260542286362551865
350125 39 18412265047642994401
3545911 37 18409730672628450364
4214541 1 18411419496719170308
474 4 17749675207149646468
5104073 3 18335978692992129504
573450 72 18409722950271964665
7097593 13 18045492024127521634
77779 3 18411138030590551794
9709674 26 18409454686736670610

> <PUBCHEM_SHAPE_MULTIPOLES>
375.34
10.76
2.49
0.72
6.12
0.23
0.02
1.74
0.93
-2.15
0.19
0
-0.01
-1.14

> <PUBCHEM_SHAPE_SELFOVERLAP>
813.815

> <PUBCHEM_SHAPE_VOLUME>
205.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$