6442675
  -OEChem-09272321083D

 34 35  0     0  0  0  0  0  0999 V2000
    3.4189   -1.9858   -0.1628 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6060    2.2189    0.2971 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4632   -2.3867   -0.0697 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5248    1.4161   -0.0227 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0881    0.0163   -0.1456 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3378   -0.6270   -0.0816 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0534    1.4193   -0.0570 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8658   -0.7173   -0.2972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8365   -0.4871    0.0250 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5133    0.1091    0.0662 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4590    1.5003    0.1525 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2290    2.1554    0.0908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3057   -0.3198    0.2225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5438   -1.1539    0.0402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9391    0.8230   -0.4425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9732   -1.1574    0.4771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1785    1.4629   -0.4580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2125   -0.5176    0.4615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3152    0.7925   -0.0060 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7212   -2.5613   -0.0899 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1201    1.9739   -0.1232 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9213   -1.6535   -0.8464 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4986   -0.3409    0.1206 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1813    3.2392    0.1526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4195    0.6003    0.7860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0783    1.3679   -0.8203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9128   -2.1770    0.8489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2463    2.4821   -0.8289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0944   -1.0446    0.8155 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1952   -2.3706    0.8792 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3487   -2.2528   -0.9331 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5970   -3.6464   -0.1709 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3632    1.6092    0.3216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4110    2.3150   -0.3763 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 20  1  0  0  0  0
  2 11  1  0  0  0  0
  2 33  1  0  0  0  0
  3 14  2  0  0  0  0
  4 19  1  0  0  0  0
  4 34  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6 10  1  0  0  0  0
  7 12  2  0  0  0  0
  7 21  1  0  0  0  0
  8 13  2  0  0  0  0
  8 22  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  2  0  0  0  0
  9 16  1  0  0  0  0
 10 11  2  0  0  0  0
 10 23  1  0  0  0  0
 11 12  1  0  0  0  0
 12 24  1  0  0  0  0
 13 14  1  0  0  0  0
 13 25  1  0  0  0  0
 15 17  1  0  0  0  0
 15 26  1  0  0  0  0
 16 18  2  0  0  0  0
 16 27  1  0  0  0  0
 17 19  2  0  0  0  0
 17 28  1  0  0  0  0
 18 19  1  0  0  0  0
 18 29  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>
6442675

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
16
11
36
33
40
25
1
18
23
19
21
32
6
34
8
20
9
28
46
38
3
29
47
17
22
14
7
43
31
26
39
35
2
13
41
15
10
42
37
12
5
44
27
4
30
24
45

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.36
10 -0.15
11 0.08
12 -0.15
13 -0.14
14 0.47
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 0.08
2 -0.53
20 0.28
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.57
33 0.45
34 0.45
4 -0.53
5 0.03
6 0.08
7 -0.15
8 -0.18
9 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 donor
1 3 acceptor
1 4 donor
6 5 6 7 10 11 12 rings
6 9 15 16 17 18 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
12

> <PUBCHEM_CONFORMER_ID>
00624EB300000010

> <PUBCHEM_MMFF94_ENERGY>
71.3139

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.446

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 18051695435337364590
10595046 47 18270959150166736535
11089746 13 17346594214458290400
11405975 8 18409167697058537659
11595378 159 16878490272331038085
12107183 9 17908990911002476946
12403259 415 18113894910539777421
12507560 40 18335423482206050695
12596602 18 15791735251744035841
12788726 201 17346326968054312169
13073987 5 18411984671855775059
13081056 2 18335139765562191341
13167372 99 18201162027650692017
13533116 47 18202281373109970842
13675066 3 18114186353861346419
13785724 45 17837213667040700998
14341114 176 18335708225927108681
15081414 286 18334576845679478796
15188451 53 16154276164719897635
15196674 1 18410293614382275205
17844677 252 18339368474244709041
1813 80 16515402971459365702
20157964 124 18342175549016131535
20281389 69 18261675883721402345
20645477 56 18335419105781854757
20645477 70 18273220777008370790
20832881 197 18116153273248639914
21033648 29 18340479062646240337
21033650 10 14620252831103077123
21065198 57 18408606984698642251
21065199 12 18334861661739448507
21279426 13 18265050241255786813
21315764 268 18334571313698135525
21421861 104 17895740826079761650
21859007 373 17605817149780469645
22289505 5 18342176657313054476
23402539 116 18343577452327471791
23402655 69 18272931647924846988
23559900 14 18342174449620814602
2838139 119 18266734689550032453
2916195 48 18409164450168646377
300161 21 17989202676846225674
3004659 81 18335703802379793242
335352 9 18411419497594818590
3411729 13 18335980957009560456
3421961 26 18338514137131905898
34934 24 18342172315079733350
351380 180 18410573977046852277
3545911 37 18411421747608918656
4073 2 18113904913255171034
4214541 1 18409730681503292987
5104073 3 18334579035927644627
542803 24 17275110543487509353
59755656 215 18411142442139351436
633830 44 18334569144639371967
77779 3 18409168826676958811
8272917 22 18413673509121540742
90127 26 18260275130928119259
9709674 26 18335988669837849042
9971528 1 18040437681091172372
9995097 60 18410575084937638874

> <PUBCHEM_SHAPE_MULTIPOLES>
388.11
14.6
2.45
0.66
7.34
0.36
0
-4.33
0.79
-2.78
-0.01
0.13
-0.01
0.77

> <PUBCHEM_SHAPE_SELFOVERLAP>
834.91

> <PUBCHEM_SHAPE_VOLUME>
214.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$