4896132
  -OEChem-08082410243D

 34 35  0     0  0  0  0  0  0999 V2000
   -5.7086   -1.3576   -0.8499 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.0737    1.0314   -0.0902 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5097   -1.6774    0.1515 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5067    0.9362   -0.1302 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3171    0.2860    0.3144 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6959    2.1212    0.1333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9345    1.5932    0.8466 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4189    1.1099    0.1595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2896   -0.7635    0.3802 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1291   -0.2617    0.2623 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7493    1.5309    0.0304 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1824   -1.1878    0.2640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6404    0.0603   -0.0730 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7873    0.5999    0.0297 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5043   -0.7583    0.1494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9961   -1.3585   -0.4448 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5993    1.1434   -1.4113 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1349   -3.0477    0.2781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3769    3.0524    0.6155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9329    2.3449   -0.9141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7433    1.4621    1.9191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7540    2.3122    0.7477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4672   -1.4994   -0.4089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4157   -1.2605    1.3496 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9762    2.5902   -0.0674 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9012   -2.2322    0.3547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8271   -2.0357    0.3956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4393   -1.6792   -1.3277 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6339    1.4901   -1.3402 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0249    1.8723   -1.9919 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5899    0.1711   -1.9139 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5330   -3.3821   -0.5737 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6470   -3.2462    1.2386 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0582   -3.6363    0.2641 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2 14  1  0  0  0  0
  2 17  1  0  0  0  0
  3 15  1  0  0  0  0
  3 18  1  0  0  0  0
  4 13  2  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 13  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 10  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 12  2  0  0  0  0
 11 14  1  0  0  0  0
 11 25  1  0  0  0  0
 12 15  1  0  0  0  0
 12 26  1  0  0  0  0
 13 16  1  0  0  0  0
 14 15  2  0  0  0  0
 16 27  1  0  0  0  0
 16 28  1  0  0  0  0
 17 29  1  0  0  0  0
 17 30  1  0  0  0  0
 17 31  1  0  0  0  0
 18 32  1  0  0  0  0
 18 33  1  0  0  0  0
 18 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4896132

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.29
10 -0.14
11 -0.15
12 -0.15
13 0.57
14 0.08
15 0.08
16 0.35
17 0.28
18 0.28
2 -0.36
25 0.15
26 0.15
3 -0.36
4 -0.57
5 -0.66
6 0.14
7 0.3
8 -0.14
9 0.44

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 2 acceptor
1 3 acceptor
1 4 acceptor
6 5 6 7 8 9 10 rings
6 8 10 11 12 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
004AB58400000007

> <PUBCHEM_MMFF94_ENERGY>
65.2675

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.398

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18201149984656994871
10967382 1 18410014351329494448
11471102 20 18335138700267837992
11769659 78 18341047411051402649
11806522 49 18411980282161931905
12616999 72 18261111906806255358
12916754 54 18340768126539797795
13760787 5 18334582317430169209
14576447 43 18270394009658778935
15196674 1 18411135814582592913
15342816 4 18343869913255629719
15442244 35 18194967340146940416
15536298 74 18341332202096280680
15537594 2 18272090556390945119
16945 1 18337401529779306592
17492 89 18341048510875124159
17834072 33 18411701001786753127
18186145 218 17313384496227427747
18222031 100 17060330856002781037
19422 9 18341897329286871714
200 152 18272086123926101353
20281475 54 18342175531772926393
20645477 70 18335136466637385530
21054139 6 18339922740032876974
21267235 1 18342183318786088679
21501502 16 18267593411830044176
21501925 9 18338228255196561218
21637258 2 15984832510521815708
221490 88 18120654893001185411
23402539 116 18342735230346583197
23402655 69 18410011014187754893
23559900 14 18268138765270889818
23622692 118 18339637820439731434
25147074 1 18266470814969271608
2748010 2 17760940932126354280
2871803 45 18410856589905105252
3004659 81 18261669285828767882
3071541 37 18333739013802999550
312423 11 18269284477750969002
314194 84 18342454889763822235
3286 77 17846205614691422746
351380 3 17917711353103963159
46194498 28 17531800381252116663
4990 188 17917443024921970588
5104073 3 18341612590557120507
57096353 35 18410579504295404500
633830 44 17530970129297595737
67856867 119 18408879625507490778
7164475 11 18336826373265248244
7364860 26 18339364063914721842
76465 3 18338790100805687314
9709674 26 18335708225600262739

> <PUBCHEM_SHAPE_MULTIPOLES>
349.71
9.99
2.45
0.85
7.57
1.06
-0.17
2.84
-3.48
-1.53
0.19
-0.18
-0.1
-1.3

> <PUBCHEM_SHAPE_SELFOVERLAP>
723.014

> <PUBCHEM_SHAPE_VOLUME>
202.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
