3338
  -OEChem-09292103013D

 28 28  0     1  0  0  0  0  0999 V2000
    0.4881    1.5708    1.1846 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4123   -0.2832   -0.0534 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3335    0.8103   -0.0153 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8357    0.2780   -0.1072 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8677   -0.8423   -0.2409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0804    0.2786   -0.0508 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2854   -0.2935   -0.2653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0783    1.0443   -0.6313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3513   -0.9646    0.4972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3835    0.5534   -0.6644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6566   -1.4554    0.4639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6726   -0.6964   -0.1170 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3662   -0.9063    0.8478 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2465   -0.9355   -0.9202 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4913    1.4900   -0.8614 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9284    0.9620   -0.9595 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0404    0.8608    0.7988 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6852   -1.4095   -1.1610 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7691   -1.5422    0.5970 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5113    0.2509    0.6572 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0066   -1.1109   -0.3626 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4277    0.3877   -1.1103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8635    2.0195   -1.0584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5990   -1.5804    0.9757 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3397    0.9773    1.9408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1748    1.1446   -1.1159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8834   -2.4266    0.8941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6891   -1.0780   -0.1416 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 25  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 13  1  0  0  0  0
  2 14  1  0  0  0  0
  3  6  1  0  0  0  0
  3 15  1  0  0  0  0
  4  5  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  7  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 10  1  0  0  0  0
  8 23  1  0  0  0  0
  9 11  2  0  0  0  0
  9 24  1  0  0  0  0
 10 12  2  0  0  0  0
 10 26  1  0  0  0  0
 11 12  1  0  0  0  0
 11 27  1  0  0  0  0
 12 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3338

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.68
10 -0.15
11 -0.15
12 -0.15
23 0.15
24 0.15
25 0.4
26 0.15
27 0.15
28 0.15
3 0.42
6 -0.14
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 1 donor
1 7 hydrophobe
6 6 8 9 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
00000D0A00000001

> <PUBCHEM_MMFF94_ENERGY>
23.1601

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10465860 250 18342171155296197256
11543360 7 17603595157429701484
12032990 46 18342741827426658838
12186901 62 17603860088208244783
12251169 10 12031785872569932698
124424 183 18343580746187644405
12932764 1 16588010334048552213
14252887 29 17275112717331895974
14911166 2 18334285462323284309
14943859 89 12757153484950048968
14993402 34 16805316713035539143
15219456 202 18268422602221189289
17870717 6 18336840697123592606
18186145 218 14635153460116669940
1986462 14 18187083948907460198
200 152 17846776299680568094
20201158 50 18413109441827762854
20279233 1 18343869905066803486
20281407 28 18410576210092320618
20645476 183 16515680065812390987
20645477 56 18041559135701998077
20671657 53 18413114952787820180
20711985 327 16272208608861681800
20871999 31 17822002112721723645
21061003 4 17917994992174374625
21119208 17 17385724694755109670
22485316 2 18412542111434908990
23402539 116 18187920660076315853
23403322 49 18412546479269124934
23559900 14 18409442571350580416
3312278 4 18410013200104322202
573450 72 17749938986834516168

> <PUBCHEM_SHAPE_MULTIPOLES>
241.09
8.51
1.33
0.81
9.82
0.04
-0.1
2.02
1.63
-0.74
-0.18
-0.1
-0.16
0.5

> <PUBCHEM_SHAPE_SELFOVERLAP>
480.483

> <PUBCHEM_SHAPE_VOLUME>
143.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$