44567006
  -OEChem-04252404083D

 36 38  0     1  0  0  0  0  0999 V2000
    2.2792   -1.4357    0.0459 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3443    2.2188    0.5315 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4791    0.9926    1.6092 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9727    0.9295   -0.2218 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0057    1.9716   -0.3891 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0023   -0.2687   -0.3902 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3799    1.0186    0.1794 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9093    1.1496   -0.2234 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1842   -0.1607   -0.0326 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9111   -1.3542    0.0875 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0573   -0.2657   -1.9271 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4353   -0.4501    0.1393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2182   -0.2531   -0.0292 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2520   -2.5760    0.2732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8867   -1.4663    0.1430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1411   -2.6326    0.3047 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7259    3.4821    0.0071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3404   -1.4843    0.1459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3630    0.9404   -0.2269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0322   -0.3559   -0.0264 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9568    1.8878   -0.1526 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8343    1.3794   -1.2950 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0598   -0.2578   -2.3775 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6134    0.5988   -2.3043 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5420   -1.1765   -2.2980 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0708    0.4031   -0.1199 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4480   -0.5785    1.2274 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8909   -1.3579   -0.2738 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8231   -3.4948    0.3829 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0410    0.1891    1.9355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6294   -3.5938    0.4435 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7879    3.6820    0.1693 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4782    3.5626   -1.0560 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1607    4.2503    0.5430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8536   -2.4289    0.2901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1166   -0.3652   -0.0250 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 10  1  0  0  0  0
  2  8  1  0  0  0  0
  2 17  1  0  0  0  0
  3  7  1  0  0  0  0
  3 30  1  0  0  0  0
  4 13  1  0  0  0  0
  4 19  1  0  0  0  0
  5 19  2  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  7 21  1  0  0  0  0
  8  9  1  0  0  0  0
  8 22  1  0  0  0  0
  9 10  2  0  0  0  0
  9 13  1  0  0  0  0
 10 14  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 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  2  0  0  0  0
 14 29  1  0  0  0  0
 15 16  1  0  0  0  0
 15 18  1  0  0  0  0
 16 31  1  0  0  0  0
 17 32  1  0  0  0  0
 17 33  1  0  0  0  0
 17 34  1  0  0  0  0
 18 20  2  0  0  0  0
 18 35  1  0  0  0  0
 19 20  1  0  0  0  0
 20 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
44567006

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.36
10 0.08
13 0.08
14 -0.15
15 0.03
16 -0.15
17 0.28
18 -0.18
19 0.71
2 -0.56
20 -0.14
29 0.15
3 -0.68
30 0.4
31 0.15
35 0.15
36 0.15
4 -0.23
5 -0.57
6 0.28
7 0.28
8 0.42
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.8

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
02A809DE00000001

> <PUBCHEM_MMFF94_ENERGY>
76.0025

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.734

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18339078319102137449
10646746 165 18410572889998256586
10759866 29 17894921698243440254
10922523 26 18129666425292294143
10967382 1 18265894649148090747
11578080 2 13757224052607612066
12236239 1 17675926491556542238
12403259 226 18266456688747981835
12403260 363 18338505465144243479
13132413 78 18411699872268532517
13134695 92 17132120147517796216
13140716 1 18119246164870871595
14115302 16 18260840276095119038
14223421 5 17833552670986171793
14289901 80 14490468729180958303
14648413 74 18050570939029518992
14790565 3 18266756687460613584
15196674 1 18409729547452689186
15375358 24 18272649069500198302
16945 1 18265050425849722395
17804303 29 18335989778049700415
18186145 218 18201445778653763363
19591789 44 18409450258683365243
20233049 118 18334013891340646038
20510252 161 18269557298648003945
20600515 1 18410847772706946984
20905425 154 18053385396681054702
21069387 34 15267075726171457782
21267235 1 18409739464548292243
21421861 104 17610623011894076275
21501502 16 17979354488376785191
21524375 3 18260546714864691859
2334 1 18409446960253606683
23366157 5 17753606042834172452
23402539 116 18343012277496809446
23493267 7 17531540827071332330
23558518 356 17973158719021784451
23559900 14 18341899572314991158
238 59 17684324475185417861
25 1 18335981957072581495
2748010 2 18412826914557411470
3084891 72 18339079272579972658
335352 9 18337952268660469239
34934 24 18339917117424781535
350125 39 18336554927437775441
5104073 3 18410293639888439755
53812653 166 18411697668908150522
589210 1 17906455776538694469
5939293 188 18411975888357926368
69090 78 18131066090931461079
7364860 26 18053387879235539372
74978 22 18266181818961357003
7832392 63 18412821391472256847
81228 2 18056218902913195096
9709674 26 18124032587883524343

> <PUBCHEM_SHAPE_MULTIPOLES>
382.24
6.71
2.99
0.94
1.49
1.25
0.18
0.26
0.73
0.63
-0.34
-0.84
0.05
0.55

> <PUBCHEM_SHAPE_SELFOVERLAP>
833.438

> <PUBCHEM_SHAPE_VOLUME>
207.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$