174766
 OpenBabel05082101313D

 43 44  0  0  0  0  0  0  0  0999 V2000
    1.8060   -1.6535   -0.0799 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9579   -0.2808   -0.5974 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0730   -1.7623   -0.1242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4711    0.9541    0.0595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5662   -1.5334   -0.4477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1571   -0.3954    0.3674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2966   -0.4403   -0.0706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9437    0.8167    0.0228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9342   -2.4737    1.2400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5284   -2.7068   -1.2224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9531    1.4888   -1.3073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9353    1.9403    1.1579 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1160   -0.4723   -0.0760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1479    1.9842    0.0446 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2441    1.9248    0.0186 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8772    0.6942   -0.0336 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0212    3.2003    0.0512 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3355    0.6242   -0.0416 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6488   -1.9089    1.0387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1413   -2.4489   -0.2576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6944   -1.3180   -1.5161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2339   -0.3275    0.1653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0681   -0.6332    1.4351 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0764   -2.8377    1.4291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1988   -1.8130    2.0731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5922   -3.3494    1.2901 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4014   -3.2139   -0.9527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2450   -3.5136   -1.4231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3678   -2.1724   -2.1662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5747    2.4996   -1.5006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6141    0.8590   -2.1371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0471    1.5386   -1.3488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5251    1.6645    2.1367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6328    2.9723    0.9518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0286    1.9450    1.2429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6260    2.9605    0.0766 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5462    3.3057    1.0062 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7424    3.2410   -0.7721 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3698    4.0744   -0.0607 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8866    1.4433    0.4477 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6590   -2.1645    0.7072 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2719   -2.8044    1.5435 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6713   -1.1104    1.7885 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 19  1  0  0  0  0
  2 18  2  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7  8  2  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  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 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 16  2  0  0  0  0
 14 15  2  0  0  0  0
 14 36  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 37  1  0  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
 18 40  1  0  0  0  0
 19 41  1  0  0  0  0
 19 42  1  0  0  0  0
 19 43  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
174766

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.36
13 0.08
14 -0.15
15 -0.14
16 0.09
17 0.14
18 0.42
19 0.28
2 -0.57
3 0.14
36 0.15
4 0.14
40 0.06
7 -0.14
8 -0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 acceptor
3 3 9 10 hydrophobe
3 4 11 12 hydrophobe
6 3 4 5 6 7 8 rings
6 7 8 13 14 15 16 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
19

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <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>
0002AAAE00000002

>  <PUBCHEM_MMFF94_ENERGY>
89.6018

>  <PUBCHEM_FEATURE_SELFOVERLAP>
30.476

>  <PUBCHEM_SHAPE_FINGERPRINT>
10863032 1 18337106774367980179
10967382 1 18194965140849455956
11132069 177 18267858389752857882
11680986 33 18192998350928841121
12382932 28 18123755244875972465
12491281 212 18341337712280891163
12553582 1 18338799992494924696
12730499 353 17898840255065081541
13140716 1 17905609152580162562
13172582 1 18267018345494059139
13221675 6 18409732901853776410
14178342 30 18339907312425765504
14223421 5 18191869130843395587
14614273 12 17973992140420095797
14790565 3 17908443367625149880
15309172 13 18338804416126538905
15442244 35 18412546535156245848
15775835 57 18334298630376534973
16945 1 18263076772418023899
18186145 218 18340771425101100372
18219364 16 18261959523018803765
192875 21 18125134101197896085
193761 8 18267021850213941100
20510252 161 18130792303856162881
20645476 183 17822872908540361678
20739085 24 17833579819601752160
20905425 154 17910959372002992788
21267235 1 18410866464135444266
21501502 16 18196374933794588484
21524375 3 18408888421373919279
23184049 59 18265901245917326729
2334 1 18410290281092066566
23402539 116 18201152131982212236
23419403 2 15168722297937930587
23463225 33 18336827472739614858
23558518 356 18265057018656046881
23559900 14 18342746217891057700
238 59 17684889611156087917
25 1 18192705657809049749
2748010 2 18339361859762945255
335352 9 18411421665973073844
34934 24 18335975390230901824
350125 39 18338525230594464561
589210 1 18265892634497290088
70251023 43 18054507177772808838
7364860 26 18270401732105065352
74978 22 18411979186871561268
7832392 63 18412826876161246672
81228 2 17975972382373285153
8809292 202 18262522627089634674
90525 40 18343019973767012967
9709674 26 18268151044561108022

>  <PUBCHEM_SHAPE_MULTIPOLES>
379.27
5.23
3.39
1.03
1.53
0.07
0.02
1.02
-0.07
0.18
0.16
-0.45
-0.26
-0.32

>  <PUBCHEM_SHAPE_SELFOVERLAP>
805.261

>  <PUBCHEM_SHAPE_VOLUME>
212.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
