44257487
  -OEChem-09042105363D

 34 38  0     1  0  0  0  0  0999 V2000
   -0.0036   -0.1600   -1.9204 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3833   -0.8501    1.6905 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4670   -3.0397   -0.6298 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2560    0.3574    1.4327 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1518    1.8793   -0.4344 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1138    1.9857    0.9900 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0073   -1.7970   -0.1205 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8573   -1.0749   -1.1855 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1515   -0.8674   -0.0374 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7740   -2.0344    1.1738 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0117   -0.2992   -0.5966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0994    0.0218   -1.1143 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2011   -0.2211    0.7886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1934   -0.8230    0.8772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0703    0.9826   -1.3372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1564    0.1445    0.6577 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8996    0.3833   -1.4409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0973    1.0177   -0.4149 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2312    0.5578    1.3212 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9414    1.1442   -0.9091 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1036    1.2355    0.4714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8779    1.4571    0.7378 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2583   -1.7967   -1.9091 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1072   -2.4276    1.9504 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5480   -2.8027    1.0374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2560   -1.5109    1.7110 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3042   -3.6087   -0.7948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0244    1.6651   -2.1759 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7772    0.3332   -2.5201 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3542    0.6248    2.3996 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6182    1.6697   -1.5774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8868    1.1547    0.4349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9574    2.3067    1.4257 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0772    1.9363    1.9607 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 12  1  0  0  0  0
  2 10  1  0  0  0  0
  2 13  1  0  0  0  0
  3  7  1  0  0  0  0
  3 27  1  0  0  0  0
  4 16  1  0  0  0  0
  4 22  1  0  0  0  0
  5 18  1  0  0  0  0
  5 22  1  0  0  0  0
  6 21  1  0  0  0  0
  6 34  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 23  1  0  0  0  0
  9 12  1  0  0  0  0
  9 14  2  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 13  2  0  0  0  0
 11 17  1  0  0  0  0
 12 15  2  0  0  0  0
 13 19  1  0  0  0  0
 14 16  1  0  0  0  0
 14 26  1  0  0  0  0
 15 18  1  0  0  0  0
 15 28  1  0  0  0  0
 16 18  2  0  0  0  0
 17 20  2  0  0  0  0
 17 29  1  0  0  0  0
 19 21  2  0  0  0  0
 19 30  1  0  0  0  0
 20 21  1  0  0  0  0
 20 31  1  0  0  0  0
 22 32  1  0  0  0  0
 22 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
44257487

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.36
10 0.28
11 -0.14
12 0.08
13 0.08
14 -0.15
15 -0.15
16 0.08
17 -0.15
18 0.08
19 -0.15
2 -0.36
20 -0.15
21 0.08
22 0.56
26 0.15
27 0.4
28 0.15
29 0.15
3 -0.68
30 0.15
31 0.15
34 0.45
4 -0.36
5 -0.36
6 -0.53
7 0.42
8 0.42
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
02A350CF00000001

> <PUBCHEM_MMFF94_ENERGY>
71.6136

> <PUBCHEM_FEATURE_SELFOVERLAP>
61.46

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 18269854093319352398
10465860 71 11959731564145017455
10498660 4 17561073692509172337
10863032 1 18131638888981011502
10948715 1 18342176674012804242
11132069 177 17967535674960521767
11796584 16 8935003642214415553
12035759 4 13901366805630026958
12251169 10 17022902350020671164
12363563 72 8358257059594310881
12403259 118 17603300466480483813
12507560 40 17603860049062947908
12633257 1 15791733018244757440
12670546 177 14189577433543444552
12788726 201 17393061929100376946
12892183 10 17313380102148972713
13544653 18 12324240581075067862
13583140 156 16515671269392145885
13955234 65 18124608483269562427
14178342 30 17313116237128922227
14223421 5 17241605018380290301
14341114 328 16877671179065127464
14848178 5 12036028931450967193
14955137 171 17095519570651819460
15209294 21 18187921828745224336
15210252 30 17346883329728556696
15534591 1 18200868577819629350
16945 1 18115311223118657974
17921350 177 16185286433591645545
1813 80 16840519562026947062
18186145 218 17846786195390680646
193927 3 8142087589027244168
19862831 5 13686299079888652492
20626108 58 11458721533544778161
20645477 70 10087336929627590009
20775530 9 8068377463531451816
20871999 31 12535355596694860816
21475661 188 18413387652635103553
21731228 192 18040148535213485874
21756936 100 18341885351124424880
22079108 93 18201726184441982659
231179 274 18201720643565055240
23227448 37 18126846225233054248
23559900 14 17533508828816452199
25 1 17561087998928865686
2838139 119 17489585671427909624
3286 77 13623525766758069444
3729539 64 17981636796029750246
3797600 57 17749116594759961040
427121 178 18261685791335066218
4280585 95 11884352294621642340
463206 1 9439396913465682901
474 4 17989767808464016745
49207404 50 17749114357034111497
495365 180 18120930612689759247
5104073 3 17678751038234190265
633830 44 17775012232608780717
6442390 28 18342748441793014911
76465 3 11097850800453823584
7808743 9 18265618860893281044
7970288 3 8358257059563702144
90316 7 16370728093626991741

> <PUBCHEM_SHAPE_MULTIPOLES>
417.53
8.57
2.08
1.62
0.87
0.9
-0.09
-7.28
3.03
0.01
0.04
-0.46
-0.01
0.24

> <PUBCHEM_SHAPE_SELFOVERLAP>
965.946

> <PUBCHEM_SHAPE_VOLUME>
212.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$