688669
  -OEChem-10091910343D

 35 37  0     0  0  0  0  0  0999 V2000
    0.2218   -0.9905   -0.1146 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6510    0.9198    0.3641 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4604    2.3580    0.4980 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9891    0.1934   -0.1922 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4150    0.0237    0.1335 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5901   -1.0808   -0.0733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3638    0.2534    0.0660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8387    0.2376   -0.0023 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7976    1.3462    0.3156 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8032   -0.1275    0.1653 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3222    1.3898    0.2661 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1504   -2.3461   -0.2502 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3609   -1.3944   -0.0113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5314    1.3536   -0.4781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5481   -0.8935    0.4093 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5365   -2.5013   -0.2187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9248    1.3386   -0.5419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9414   -0.9084    0.3454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6298    0.2076   -0.1301 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1050    1.6157   -0.7953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6469   -0.9951    0.2447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1383    2.3587    0.4190 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5160   -3.2132   -0.4122 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4392   -1.5288    0.0119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0186    2.2454   -0.8287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0367   -1.7735    0.7921 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9749   -3.4855   -0.3558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4558    2.2090   -0.9176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4261   -1.8182    0.6828 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5879    2.5419   -0.4721 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2757    1.8668   -1.4644 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8399    1.0064   -1.3304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4682   -1.1860    1.3083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3832   -1.8543   -0.3814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7229   -0.8313    0.1258 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2 10  1  0  0  0  0
  2 20  1  0  0  0  0
  3  9  2  0  0  0  0
  4 19  1  0  0  0  0
  4 21  1  0  0  0  0
  5  6  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  2  0  0  0  0
  8 14  2  0  0  0  0
  8 15  1  0  0  0  0
  9 11  1  0  0  0  0
 10 13  2  0  0  0  0
 11 22  1  0  0  0  0
 12 16  2  0  0  0  0
 12 23  1  0  0  0  0
 13 16  1  0  0  0  0
 13 24  1  0  0  0  0
 14 17  1  0  0  0  0
 14 25  1  0  0  0  0
 15 18  2  0  0  0  0
 15 26  1  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
 21 33  1  0  0  0  0
 21 34  1  0  0  0  0
 21 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
688669

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
2
6
5
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.16
10 0.08
11 -0.14
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 0.08
2 -0.36
20 0.28
21 0.28
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
4 -0.36
5 0.09
6 0.08
7 0.05
8 0.03
9 0.47

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
6 1 5 6 7 9 11 rings
6 5 6 10 12 13 16 rings
6 8 14 15 17 18 19 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>
1

> <PUBCHEM_CONFORMER_ID>
000A821D00000001

> <PUBCHEM_MMFF94_ENERGY>
84.7033

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.562

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 18124316000708487798
10835480 77 18335975398810949757
11471102 20 18412824677259186946
12107183 9 17695355772198938321
12236239 1 17418375792332997099
12403259 415 18041275466323838909
12730499 353 18411142475881755344
12788726 201 17346608430599522145
13073987 5 18342739576943216201
13140716 1 18125991909541463360
13402501 40 18335140895017569707
13533116 47 18272651238421857195
13955234 65 18271519887895548264
14341114 176 18411705374469603211
14617045 38 18411425037464203207
14790565 3 18049447238616021436
15196674 1 18338516344180242741
15537594 2 18060135466209828775
15961568 22 17386010602434061092
17492 89 18197498411414093102
17834072 33 18343580759294163855
17844677 252 18338241461904686357
1813 80 17167584869138299421
200 152 18131911555554369233
20645477 70 18341613672683461798
21033650 10 16299515946241363964
21267235 1 18342462487355065262
21279426 13 18265612074744421501
220451 1 17988926691228239567
221357 26 18410570652816258573
221490 88 18409453608615093683
23522609 53 18127158379636349409
23557571 272 17603579716832862349
23559900 14 18338791208901500690
239999 70 18339927017910468046
2871803 45 18261673679580149402
3004659 81 18260548879744019218
335352 9 18411703210465469414
33824 294 18410571773686788770
34797466 226 18130798883698737092
350125 39 18411702080425353273
3545911 37 18410856581204452761
3886686 26 10224797766702483812
4073 2 18186808002250238907
4214541 1 18338797815220799145
42630746 31 18342457049947197174
4325135 7 18334859441251568470
4340502 62 17168140165823827170
46194498 28 17894914061369868269
465052 167 18202004308806509399
5104073 3 18340765927764462857
5283173 99 18115582622165506229
54040823 5 18273497858106585962
59755656 215 18409452509145339102
77779 3 18409729521830370645
8272917 22 18413673504494023654
9709674 26 18335423495391808491

> <PUBCHEM_SHAPE_MULTIPOLES>
408.69
13.03
2.26
0.71
13.13
0.34
-0.03
1.11
-0.67
-2.52
-0.11
-0.08
-0.09
0.5

> <PUBCHEM_SHAPE_SELFOVERLAP>
900.563

> <PUBCHEM_SHAPE_VOLUME>
219.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$