44259873
  -OEChem-09042101573D

 40 43  0     0  0  0  0  0  0999 V2000
   -0.0669   -0.7047   -0.3627 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5192   -0.5167    0.0775 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4565   -2.6373   -0.3480 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0763    2.7631    0.1393 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0886    1.9239    0.3689 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6862    2.9663    0.3675 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7524   -1.9030    1.1713 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2120   -0.6571   -0.8400 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0467    0.6634    0.0097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4269   -0.5715   -0.2389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1648   -0.4083   -0.0065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4378    0.7572    0.1294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5581   -1.6196   -0.2496 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7236    0.4270   -0.2478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1886   -1.7359   -0.3715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2056    1.8629    0.1450 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2562    1.6642   -0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1611    0.1409   -0.4007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6967   -1.9312   -0.1401 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7893   -0.7549    0.4646 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8936    0.7658   -1.4099 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1501   -1.0260    0.3205 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2544    0.4948   -1.5538 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8826   -0.4011   -0.6888 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4582    2.9363    1.4904 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9326   -2.4984    2.1752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7220   -2.6960   -0.5631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3334   -2.0735   -1.0208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2025   -2.3597    0.7327 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1731   -1.2087    1.2343 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4213    1.4612   -2.0995 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8128    0.9874   -2.3454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4575    2.6566    0.4376 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0978    3.8220    1.5512 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0337    2.0823    1.8631 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5868    3.1075    2.1321 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5519   -0.1359   -1.5875 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5737   -3.1671    2.7592 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1434   -3.1189    1.7369 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5384   -1.7499    2.8711 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 14  1  0  0  0  0
  2 11  1  0  0  0  0
  2 19  1  0  0  0  0
  3 13  1  0  0  0  0
  3 19  1  0  0  0  0
  4 17  1  0  0  0  0
  4 25  1  0  0  0  0
  5 12  1  0  0  0  0
  5 33  1  0  0  0  0
  6 16  2  0  0  0  0
  7 22  1  0  0  0  0
  7 26  1  0  0  0  0
  8 24  1  0  0  0  0
  8 37  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  2  0  0  0  0
  9 16  1  0  0  0  0
 10 15  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 13 15  1  0  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 27  1  0  0  0  0
 16 17  1  0  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
 19 28  1  0  0  0  0
 19 29  1  0  0  0  0
 20 22  1  0  0  0  0
 20 30  1  0  0  0  0
 21 23  2  0  0  0  0
 21 31  1  0  0  0  0
 22 24  2  0  0  0  0
 23 24  1  0  0  0  0
 23 32  1  0  0  0  0
 25 34  1  0  0  0  0
 25 35  1  0  0  0  0
 25 36  1  0  0  0  0
 26 38  1  0  0  0  0
 26 39  1  0  0  0  0
 26 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
44259873

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
3
5
4
1
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 -0.16
10 0.08
11 0.08
12 0.08
13 0.08
14 0.05
15 -0.15
16 0.47
17 0.09
18 0.03
19 0.56
2 -0.36
20 -0.15
21 -0.15
22 0.08
23 -0.15
24 0.08
25 0.28
26 0.28
27 0.15
3 -0.36
30 0.15
31 0.15
32 0.15
33 0.45
37 0.45
4 -0.36
5 -0.53
6 -0.57
7 -0.36
8 -0.53
9 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 donor
1 6 acceptor
1 7 acceptor
1 8 donor
5 2 3 11 13 19 rings
6 1 9 10 14 16 17 rings
6 18 20 21 22 23 24 rings
6 9 10 11 12 13 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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>
23

> <PUBCHEM_CONFORMER_ID>
02A35A2100000002

> <PUBCHEM_MMFF94_ENERGY>
93.318

> <PUBCHEM_FEATURE_SELFOVERLAP>
61.09

> <PUBCHEM_SHAPE_FINGERPRINT>
10622 236 17969485027436150706
11578080 2 17969757762534235148
11796584 16 18338519646872807332
12107183 9 17684081383946211586
12236239 1 18260272915326160286
12516196 113 18201722872937710454
12553582 1 18343010116817270166
12633257 1 18202015313024314097
12788726 201 18410297969210198882
12839892 36 18270956847658733671
13009979 54 18119238468806279602
13140716 1 18272089418219252401
13167823 11 18261112963152244222
13288520 33 18341900696905202791
13862211 1 18342740754059777871
14576447 43 18187085053399837926
15042514 8 18268427927954015544
15196674 1 18341335569161178365
15250474 111 18260260824477082418
15537594 2 18261684687623410394
15927050 60 17623006116021238982
17138139 8 18188208814191941010
17492 89 17910673499471161047
17804303 29 18343303673647675893
17857418 61 18334009492983320651
18222031 100 18059852895758053023
18681886 176 18413393146883952414
19319366 153 18114179804590614738
200 152 18114184133273434262
20028762 73 17774720991162166575
20511986 3 18187918461559488116
21033648 29 16487249933143532787
21267235 1 18339934795979787287
22182313 1 18266718346761945893
22950370 63 18409732858824975670
2297311 6 18202013101063025990
23366157 5 18191303990610433180
23402539 116 18412827966871878765
23522609 53 18121535502999715733
23557571 272 17845661322440152628
23559900 14 18269550705979043553
3004659 81 18260550026357966670
335352 9 18412827989385971245
3411729 13 17843957277138999000
350125 39 18411986871322427773
4409770 3 17827907439251244965
465052 167 18199759192162435863
5104073 3 18129670841362726339
57527293 21 17202460317779290462
6823239 73 18201996655633568160
8863177 126 17973455587747626355

> <PUBCHEM_SHAPE_MULTIPOLES>
488.11
12.37
3.01
1.2
0.48
1.09
-0.31
-8.31
1.01
0.81
-1.28
-1.96
-0.22
-1.64

> <PUBCHEM_SHAPE_SELFOVERLAP>
1098.493

> <PUBCHEM_SHAPE_VOLUME>
257.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$