166523
 OpenBabel05082101313D

 41 41  0  0  1  0  0  0  0  0999 V2000
    0.2282    0.9179   -0.5410 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0848   -0.1430    1.6077 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5348   -1.0482    0.0457 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5196   -0.4219   -0.9345 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2870   -0.5096    1.4715 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9714   -0.6973   -0.3745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3907    0.9662    0.7523 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9008    1.0453    0.5908 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3721   -2.5766    0.0150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5032   -0.2296   -0.0377 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1972    0.8082   -0.3457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2752    2.2622   -0.2653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0148   -0.1391   -0.2607 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6103    1.1566   -0.7851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5509   -1.3912   -0.9385 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9285   -0.3861   -1.9510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3647   -1.0495   -1.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4843   -1.2952    2.2106 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8873    0.3386    1.7962 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1765   -1.0840   -1.3812 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6878   -1.1843    0.3000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0282    1.8765    1.2449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3467    1.1661    1.5869 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1031   -3.0677    0.6671 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3736   -2.8755    0.3536 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5140   -2.9688   -0.9984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2638   -1.1129    0.5643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1031   -0.3674   -1.0439 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0666    1.2605    0.6373 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5263    1.3227   -1.0389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3360    2.5121   -0.1643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0562    2.1021   -1.3264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7203    3.1492    0.0611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2754    0.7106   -0.8989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5230    0.0022    0.6999 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3513    0.7117   -0.1131 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8071    0.7971   -1.8004 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7550    2.2418   -0.7777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0908   -1.5353   -1.9213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3522   -2.2806   -0.3319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6335   -1.3119   -1.0792 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  7  1  0  0  0  0
  2  5  1  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  6  0  0  0
  3  9  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6 11  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7  8  1  0  0  0  0
  7 22  1  1  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
  8 23  1  1  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 13  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 14  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 15  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
166523

>  <PUBCHEM_CONFORMER_RMSD>
0.8

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
3
2
26
28
5
27
9
19
21
16
20
11
7
15
25
22
24
6
14
10
17
23
12
8
13
4
1
18

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.56
2 -0.56
4 0.28
5 0.28
7 0.56

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 12 hydrophobe
1 14 hydrophobe
1 15 hydrophobe
1 2 acceptor
6 1 2 3 4 5 7 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <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>
00028A7B0000001A

>  <PUBCHEM_MMFF94_ENERGY>
46.3272

>  <PUBCHEM_FEATURE_SELFOVERLAP>
30.476

>  <PUBCHEM_SHAPE_FINGERPRINT>
11543360 7 18413111636666593572
11806522 49 18411701032009877261
12119455 92 16081080519848246738
124424 183 11674881112570228949
12932764 1 18118983385527694593
13464513 79 17845370123647142351
13760787 19 18202006482439424593
14251732 17 13118263889562984743
14251764 30 14764079981428650628
14289901 80 18339361851199462625
15061688 2 15791728637266981676
15375462 6 18410856521037961556
15852999 172 15285361703926471417
16945 1 18115327634030030944
1813 80 13038640573627001968
18186145 218 16733558095649522347
18511873 20 8790885172540374244
19422 9 18059862701189520966
20281407 28 18130781249021662883
20281475 54 18201434745204507267
20344682 6 18410576197101852201
20871999 31 18412256238722819877
21501502 16 18266459810703786025
21524375 3 18187368753190713216
21618674 54 18338514123539706549
22094290 60 16845300422924659985
23402539 116 18113336427183518941
23402655 69 18335419024378241725
23419403 2 17245291925898169889
23557571 272 18201728314297868837
23559900 14 18054779590331062306
2871803 45 18413384337246885591
296302 2 17749107794450729061
328317 168 17603868944024730956
3286 77 18410002218305573352
5207 217 18189901001014284372
53777708 50 18268151941929561691
57096353 35 18409735070701368133
58051976 378 18410858784638772390
603831 33 18410848854816808783

>  <PUBCHEM_SHAPE_MULTIPOLES>
296.95
7.43
2.02
1.15
1.89
0.32
0.32
-0.16
-2.93
0.16
-0.2
-0.13
0.05
-0.79

>  <PUBCHEM_SHAPE_SELFOVERLAP>
573.759

>  <PUBCHEM_SHAPE_VOLUME>
180.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
