3034378
  -OEChem-10091909203D

 33 34  0     0  0  0  0  0  0999 V2000
   -2.7931    0.3533   -0.0243 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.5716   -0.9722    0.0392 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9102   -1.0258   -0.0320 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6500    1.0150    1.2571 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6122    1.0534   -1.2803 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5408    1.2329   -0.0024 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5393    0.1260    0.0275 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7855    0.4141    0.4022 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2047   -1.0939    0.0277 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2602    2.3579    0.9925 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6807    1.7922   -1.4236 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1551    0.1703    0.0072 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5306   -2.2995   -0.0055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5479   -1.0375   -0.0120 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1357   -2.2642   -0.0204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3907   -0.4181   -0.0597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5001    0.5960    0.1068 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6973    0.7701   -0.0900 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9623    0.4397    1.4859 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0906    3.0721    1.0203 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3522    2.9105    0.7254 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1169    1.9707    2.0081 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9133    1.0056   -2.1514 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7532    2.2756   -1.7521 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4826    2.5372   -1.4736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3168    1.1442   -0.0037 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0618   -3.2445   -0.0143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4230   -3.1965   -0.0411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4855   -0.9462   -1.0130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4243   -1.1455    0.7573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4758    0.1020    0.0700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4206    1.1187    1.0653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4687    1.3490   -0.6873 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  1  5  2  0  0  0  0
  1 16  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3 14  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7  9  2  0  0  0  0
  7 12  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 13  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 14  2  0  0  0  0
 12 26  1  0  0  0  0
 13 15  2  0  0  0  0
 13 27  1  0  0  0  0
 14 15  1  0  0  0  0
 15 28  1  0  0  0  0
 16 17  1  0  0  0  0
 16 29  1  0  0  0  0
 16 30  1  0  0  0  0
 17 31  1  0  0  0  0
 17 32  1  0  0  0  0
 17 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3034378

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 1.38
12 -0.15
13 -0.15
14 0.08
15 -0.15
16 0.11
2 -0.36
26 0.15
27 0.15
28 0.15
3 -0.27
4 -0.65
5 -0.65
6 0.14
7 -0.14
8 0.28
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.6

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
002E4D0A00000002

> <PUBCHEM_MMFF94_ENERGY>
45.6331

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.563

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 17749118750928151547
10608611 8 18334571300891828533
10967382 1 18411698777252286466
10980938 120 18410293588285560250
11471102 20 18412261718325655279
11615757 297 18272653428891919435
12236239 1 17703788094470943827
12403259 415 18334568040642814605
12670545 47 17604163574634033843
13140716 1 18337102479659309730
13380535 76 18410012156243062154
13583140 156 16299204922111020655
13922767 16 18411414016715180794
14251717 144 18411700963195506755
14415576 193 18408605851001011799
15342168 16 18188777278714227677
15442244 35 18125724474127287730
15775835 57 18340488957944570933
16945 1 18337953385763617302
17802600 8 18409725145174494857
17834072 33 18201994452821539247
18186145 218 18342739615365481780
19050596 39 18413669115237946003
200 152 18201431472544909727
20559304 39 18272088258092317976
20645477 70 18341611465376304807
212847 35 18410013247106564064
21524375 3 18410011069621513482
21639500 275 18341037567081312181
22094290 62 18410008858124468450
22854114 111 18411980273566527641
22854114 59 18334014990989436679
23402539 116 17917983997316436245
23402655 69 18272086080897242271
23557571 272 16486116478331323694
23558518 356 17901379314685716818
23559900 14 18040436568520978411
25 1 18411699889691066110
2748010 2 18266465484793654662
3060560 45 18201440246725668382
44154327 71 18115314491330275149
474 4 18334017215576813185
5104073 3 18408886256953184451
6333272 397 18409449206452885371
69090 78 18411412942915665735
7364860 26 18342739568290120742
81228 2 17544187637558243002
8272917 22 18270123409676548191
9999458 23 17749111097470808590

> <PUBCHEM_SHAPE_MULTIPOLES>
330.22
8.29
2.27
0.94
10.29
0.42
-0.12
-2.73
0.17
-1.74
0.06
-0.14
-0.52
-0.09

> <PUBCHEM_SHAPE_SELFOVERLAP>
685.993

> <PUBCHEM_SHAPE_VOLUME>
192.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$