14633011
  -OEChem-09042106233D

 40 41  0     1  0  0  0  0  0999 V2000
    0.9546   -0.0683   -1.6802 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3516    1.6588    1.2602 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5002   -0.7808   -1.7873 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9661    0.3766   -0.3161 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3323    1.0664   -0.0429 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0435   -0.8556    0.6187 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3195   -0.1083   -0.0148 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4983   -1.3351    0.4034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2495    1.2773   -0.0563 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0171   -1.9667    0.4580 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7529    2.1295   -1.0548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5824    0.5950   -0.0950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1563   -1.8908   -0.1948 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3702   -3.2750    1.1301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7776   -0.6887   -0.8003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6803    1.0924    0.4922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6576    2.3871    1.2498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0024    0.3863    0.4299 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9620   -0.5105    1.6604 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1439    0.0557    0.6882 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7599   -0.2931   -1.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5685   -2.1020   -0.3778 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9027   -1.7745    1.3227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2634    2.0743   -0.8108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1122    1.7468    0.9241 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7425    2.5312   -0.8082 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7904    1.7378   -2.0757 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0604    2.9779   -1.0343 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6979   -0.6688   -1.8461 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2367    2.0327    1.4103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7681   -2.7847   -0.3004 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6520   -3.0993    2.1737 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2030   -3.7663    0.6181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4691   -3.9793    1.1386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5601    2.9657    1.0212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6450    2.1931    2.3271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8162    3.0391    1.0027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5806    0.6026    1.3364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5854    0.7448   -0.4246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9341   -0.7043    0.3886 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 29  1  0  0  0  0
  2  5  1  0  0  0  0
  2 30  1  0  0  0  0
  3 15  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 19  1  0  0  0  0
  7  8  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 12  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  2  0  0  0  0
 13 15  1  0  0  0  0
 13 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 35  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
 18 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
14633011

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
18
23
2
11
19
3
4
20
24
22
17
10
7
9
25
21
16
14
13
5
12
6
8
15

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.68
10 -0.28
12 -0.12
13 -0.14
14 0.14
15 0.54
16 -0.28
17 0.14
18 0.14
2 -0.68
29 0.4
3 -0.57
30 0.4
31 0.15
4 0.28
5 0.28
6 0.14
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.8

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

> <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>
13

> <PUBCHEM_CONFORMER_ID>
00DF483300000001

> <PUBCHEM_MMFF94_ENERGY>
69.6736

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.621

> <PUBCHEM_SHAPE_FINGERPRINT>
10967382 1 18336264544239970034
12491281 212 18410859892798155538
12808571 1 18341055133613662323
13027679 85 17255971593875622855
13132413 78 18050847715480650294
13140716 1 18335977636077064698
13538477 17 18201428169403790373
13581323 91 18202001006155733549
13764800 53 18191314981357085385
13965767 371 17194620558527210201
14617773 55 18272358806725104959
14787075 74 17474930499678205359
14817 1 14057543619193889247
15209289 33 18337112267910908586
15279307 12 18412543189223767455
15309172 13 18113902671155134697
15490181 8 18409171047322841366
15775835 57 18412830161642501033
16945 1 18188197698547130950
17357990 137 17556866819350190497
18186145 218 18408036325326098950
18219364 16 17895182282040222519
201361 129 18266467507322168761
20510252 161 17902794398539317386
21041028 32 17470729901277298882
21501502 16 18337672044036154054
21524375 3 18342463612367075093
22112679 90 17845069866825568223
22445834 79 18266173925085819211
2255824 54 18261398806268586634
22854114 111 18336830792802166721
23236772 104 18272362126993099141
2334 1 18336542840835419002
23419403 2 15670924487422680230
23557571 272 16558172938555752058
23558518 356 18411699928192829994
23559900 14 18339086012454636404
2748010 2 18261109733315848942
276578 36 18338813220856916529
305870 269 18265054639312489873
4340502 62 18113625569478511699
474 4 18334577936321154921
5845 1 8229721715066549682
7364860 26 18126007053084724999
7832392 63 18056756533554280442
81228 2 17755862270226325242
8272917 22 18190749618259959881
9981440 41 17767946985922128216
9999458 23 18262531281606926781

> <PUBCHEM_SHAPE_MULTIPOLES>
352.82
5.21
2.84
1.26
1.71
1.26
-0.27
-2.47
0.4
-0.52
0.87
0.26
-0.07
-1.1

> <PUBCHEM_SHAPE_SELFOVERLAP>
741.831

> <PUBCHEM_SHAPE_VOLUME>
199.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$