448537
  -OEChem-05122405553D

 40 41  0     0  0  0  0  0  0999 V2000
    5.9857   -0.2502   -0.1265 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9857    0.2503   -0.1267 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4340    0.5213   -0.1293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4341   -0.5216   -0.1288 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0168    1.9783   -0.1829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0168   -1.9786   -0.1818 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9020    0.3171   -0.1291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9021   -0.3171   -0.1289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1880    2.5722    1.2048 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1886   -2.5717    1.2061 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5661    0.2240   -1.3365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5662   -0.2252   -1.3363 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.2257    1.0795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5646   -0.2247    1.0797 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9477    0.0319   -1.3355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9478   -0.0330   -1.3354 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9461    0.0337    1.0806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9462   -0.0325    1.0807 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6379   -0.0632   -0.1269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6378    0.0632   -0.1269 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7676    2.5719   -0.7202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9050    2.1008   -0.7626 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9048   -2.1014   -0.7617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7679   -2.5725   -0.7184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9424    2.0290    1.7796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5206    3.6120    1.1186 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7430    2.5710    1.7806 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5208   -3.6117    1.1204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7421   -2.5699    1.7824 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9434   -2.0283    1.7801 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0386    0.2968   -2.2835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0386   -0.2990   -2.2833 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0374    0.3004    2.0265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0376   -0.2986    2.0268 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4808   -0.0428   -2.2794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4748    0.0401   -2.2829 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4720   -0.0386    2.0289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4781    0.0416    2.0253 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2975   -0.2930    0.7938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2981    0.2935   -1.0469 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  1 39  1  0  0  0  0
  2 20  1  0  0  0  0
  2 40  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6 10  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7 11  2  0  0  0  0
  7 13  1  0  0  0  0
  8 12  2  0  0  0  0
  8 14  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 15  1  0  0  0  0
 11 31  1  0  0  0  0
 12 16  1  0  0  0  0
 12 32  1  0  0  0  0
 13 17  2  0  0  0  0
 13 33  1  0  0  0  0
 14 18  2  0  0  0  0
 14 34  1  0  0  0  0
 15 19  2  0  0  0  0
 15 35  1  0  0  0  0
 16 20  2  0  0  0  0
 16 36  1  0  0  0  0
 17 19  1  0  0  0  0
 17 37  1  0  0  0  0
 18 20  1  0  0  0  0
 18 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
448537

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.53
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 0.08
2 -0.53
20 0.08
3 -0.17
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
37 0.15
38 0.15
39 0.45
4 -0.17
40 0.45
5 0.14
6 0.14
7 0.03
8 0.03

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
3

> <PUBCHEM_CONFORMER_ID>
0006D81900000001

> <PUBCHEM_MMFF94_ENERGY>
60.231

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.447

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 18186514428534874893
104564 63 18339924792832442081
10906281 52 18129397028286092948
11646440 116 18130798871235594657
12592029 89 16950278473467191938
12788726 201 18270697410649816016
13140716 1 18266458895859843337
13533116 47 18340201896197096762
13760787 19 16660644076447957075
14115302 16 18186806919849492430
14341114 176 15647057049052281551
15099037 51 18335139812416525942
15848700 24 18202843262111810220
15848702 151 16988848262958300981
16752209 62 18335696105492573576
16945 1 18410855473013063775
1813 80 18272378572207267076
18186145 218 18338228362096015613
187816 3 18410857663704853992
19141452 34 17131829889222033293
19784866 9 18113613452605694563
200 152 16950282905968490344
20028762 73 18055641861278493167
20600515 1 18340218469921978116
20645477 70 16009301016701038466
21285901 2 17917162606291067244
23175994 123 18333735723499757565
23402539 116 17988639696664490244
23493267 7 17313098635762053785
23557571 272 17489592229515708168
23559900 14 15554438621982335170
266924 87 18194116322357846868
347723 3 18410856551049855057
34934 24 18129105515976021729
3545911 37 15719391732852524422
4072396 5 18261662693185545291
4214541 1 15791727494979709055
465052 167 17240208741576471315
474 4 17917140731779840409
59755656 215 18270402685366324510
633830 44 18342455975941661781
69090 78 17060620005479420895
7226269 152 18410853270196137312
7495541 125 17531535390133293585
77779 3 15719110262139125926
81228 2 18128838385973970688
8272917 22 16660357039657468298
9971528 1 17775283884826915592

> <PUBCHEM_SHAPE_MULTIPOLES>
399.85
10.42
1.74
1.37
0
0
0.06
0
1.28
0
-0.74
0
0
-0.06

> <PUBCHEM_SHAPE_SELFOVERLAP>
850.96

> <PUBCHEM_SHAPE_VOLUME>
224.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$