44257486
  -OEChem-03242309063D

 35 38  0     1  0  0  0  0  0999 V2000
    0.8889   -0.3137   -1.7162 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6400    1.3602    1.4916 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7333    2.6699   -1.0144 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7467   -0.9401    0.9496 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4392   -2.7091    0.4838 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0267    1.6593   -0.2995 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1482    0.8636   -1.2866 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9916    0.5985    0.0952 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2091    2.2917    0.8194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1695    0.4260   -0.6927 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8688   -0.4776   -0.7710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4811    0.6841    0.6474 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9383    0.5832    1.1055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0933   -0.2774   -1.4795 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6755   -1.5952   -0.6740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6727    0.2118    1.2028 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7586   -0.5412    1.2300 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6291   -1.6230    0.3444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2933   -0.7306   -0.9302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5801   -0.4907    0.4117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6306   -1.6495    0.0826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0603    1.4610   -2.1839 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8703    2.7369    1.5724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4026    3.1221    0.4402 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0525    1.4223    1.7831 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0817    3.3031   -1.3608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8761   -0.4840   -2.5248 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5669   -2.4261   -1.3627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8989    0.3997    2.2496 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5045   -0.5649    2.0207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9530   -1.2684   -1.6025 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0370   -2.5617    1.2367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5069   -1.9320    0.6752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1779   -2.5781   -0.2814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9888   -1.0140   -0.7345 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 11  1  0  0  0  0
  2  9  1  0  0  0  0
  2 12  1  0  0  0  0
  3  6  1  0  0  0  0
  3 26  1  0  0  0  0
  4 20  1  0  0  0  0
  4 21  1  0  0  0  0
  5 18  1  0  0  0  0
  5 32  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 22  1  0  0  0  0
  8 11  2  0  0  0  0
  8 13  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
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  2  0  0  0  0
 13 25  1  0  0  0  0
 14 19  2  0  0  0  0
 14 27  1  0  0  0  0
 15 18  2  0  0  0  0
 15 28  1  0  0  0  0
 16 20  2  0  0  0  0
 16 29  1  0  0  0  0
 17 18  1  0  0  0  0
 17 30  1  0  0  0  0
 19 20  1  0  0  0  0
 19 31  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>
44257486

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.36
10 -0.14
11 0.08
12 0.08
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 0.08
19 -0.15
2 -0.36
20 0.08
21 0.28
25 0.15
26 0.4
27 0.15
28 0.15
29 0.15
3 -0.68
30 0.15
31 0.15
32 0.45
4 -0.36
5 -0.53
6 0.42
7 0.42
8 -0.14
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.6

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
3

> <PUBCHEM_CONFORMER_ID>
02A350CE00000001

> <PUBCHEM_MMFF94_ENERGY>
78.6429

> <PUBCHEM_FEATURE_SELFOVERLAP>
51.14

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 8790880770494736683
10948715 1 9943514224387245104
11578080 2 18334848394718048404
11796584 16 17822002130065597387
12251169 10 17203605965148889202
12363563 72 18113901520320339706
12553582 1 18131351920682736988
12633257 1 15841539782407171507
12824470 246 18115019684869704802
12892183 10 17846492591653218754
13533116 47 18337394967438660435
13544653 18 18339913849081152934
14178342 30 17914911841558783219
14251764 30 17986405403771364214
14341114 328 16128367207586590410
15061688 2 10951757586780649918
15210252 30 9871752398814659102
15342168 16 10519981565355208275
15375462 189 18131068285390320969
15422964 175 18340489941603169966
15475509 35 18125723641742909579
16752209 62 14924208444525306527
16945 1 18341604975358889228
17349148 13 17274815879267639157
1813 80 18338527348076242804
18186145 218 8430309199482663272
193927 3 18187653483109342219
19784866 240 18260833674477371995
19862831 5 13045943503740460063
20361792 2 18188214204206650444
20559304 39 17845666944214849741
20645477 70 18041276681519898019
20775530 9 17389377121816900474
20871999 31 14851889114521243639
21033648 29 14548751586028038683
21069387 34 18259991478576913435
21421861 104 18271825530879995489
21475661 188 12823290200114313731
21756936 100 14834685164336460186
23227448 37 10879405340901364243
23557571 272 16805875303486697381
23559900 14 15068913013456321470
2748010 2 17129606552299510853
2838139 119 10447927243713497579
3060560 45 11819263477597617585
3286 77 18186522128931208423
394222 165 17699296769312070649
4028521 119 7853559228081452634
4072396 5 17489878129062672339
427121 178 14692579835474966119
463206 1 17385435501575008771
5262128 65 15792026561979161335
53917941 68 8069155840780793206
57724786 102 12463272714755268498
76465 3 18334575715786126723
7970288 3 18336547110065560434
90316 7 17845939528583020889

> <PUBCHEM_SHAPE_MULTIPOLES>
402.82
8.53
2.22
1.47
6.82
0.22
0.16
-7.16
-2.67
-1.82
-0.1
0.06
0.18
-0.36

> <PUBCHEM_SHAPE_SELFOVERLAP>
910.141

> <PUBCHEM_SHAPE_VOLUME>
210.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$