71257
  -OEChem-05072414243D

 40 42  0     0  0  0  0  0  0999 V2000
   -3.5454    2.8479   -1.6805 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.8235    1.7766   -0.5332 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8958    2.7328    1.2215 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0179   -2.4508    0.4611 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0991   -3.2568    0.6719 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3400   -0.9058   -0.7252 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3599   -0.4043    0.1451 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1484   -2.2610   -1.3433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9107   -1.1630    0.3015 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5054   -0.1635   -0.9423 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5473    0.8175    0.7995 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0558   -3.2469   -0.2043 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6890    1.0597   -0.2958 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7150    1.5460    0.5766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1911   -0.4001    0.2032 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2091   -4.1980   -0.0103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2554    0.7323   -0.5983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3024   -0.8339    0.9144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4518    1.4432   -0.6904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4989   -0.1230    0.8224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5737    1.0156    0.0199 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9368    1.5293    0.3229 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4223    3.9061    0.5636 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2399   -2.2928   -1.9542 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9882   -2.5259   -1.9945 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2767   -0.5409   -1.6094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2005    1.2048    1.4869 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9919   -4.9108    0.7899 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1057   -3.6288    0.2496 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3873   -4.7479   -0.9383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4048    1.0638   -1.1877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2650   -1.7120    1.5528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3718   -0.4545    1.3772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5125    1.5599   -0.0418 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6833    1.7614    1.3621 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7598    2.1779    0.0107 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2611    0.4872    0.2388 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9331    4.0435   -0.3946 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6382    4.7674    1.2016 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3403    3.8481    0.4077 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2 13  1  0  0  0  0
  2 22  1  0  0  0  0
  3 14  1  0  0  0  0
  3 23  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  2  0  0  0  0
  5 12  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  2  0  0  0  0
  7  9  1  0  0  0  0
  7 11  2  0  0  0  0
  8 12  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 15  1  0  0  0  0
 10 13  1  0  0  0  0
 10 26  1  0  0  0  0
 11 14  1  0  0  0  0
 11 27  1  0  0  0  0
 12 16  1  0  0  0  0
 13 14  2  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 16 28  1  0  0  0  0
 16 29  1  0  0  0  0
 16 30  1  0  0  0  0
 17 19  1  0  0  0  0
 17 31  1  0  0  0  0
 18 20  2  0  0  0  0
 18 32  1  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
 20 33  1  0  0  0  0
 21 34  1  0  0  0  0
 22 35  1  0  0  0  0
 22 36  1  0  0  0  0
 22 37  1  0  0  0  0
 23 38  1  0  0  0  0
 23 39  1  0  0  0  0
 23 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71257

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.18
10 -0.15
11 -0.15
12 0.33
13 0.08
14 0.08
15 0.09
16 0.06
17 -0.15
18 -0.15
19 0.18
2 -0.36
20 -0.15
21 -0.15
22 0.28
23 0.28
26 0.15
27 0.15
3 -0.36
31 0.15
32 0.15
33 0.15
34 0.15
4 -0.45
5 -0.45
6 -0.14
7 0.09
8 0.2
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
6 15 17 18 19 20 21 rings
6 6 7 10 11 13 14 rings
7 4 5 6 7 8 9 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
0001165900000001

> <PUBCHEM_MMFF94_ENERGY>
109.6078

> <PUBCHEM_FEATURE_SELFOVERLAP>
36.995

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 18338530723847093193
10411042 1 17835247739944210851
10871710 139 16389875362501541213
1100329 8 18411139109050330234
12035758 1 18341332313881936632
12403260 363 18125993017068155342
12553582 1 17548713880374510619
12730499 353 18411146831458706347
12769317 202 18412819166711190285
13004483 165 17256229459180581603
13134695 92 17982716490076216583
13140716 1 18197221566522358409
13402501 40 18408888451418000581
13464514 151 18340492170564238476
140371 6 17690845562279853659
14466204 15 18411410718238761792
14508225 48 17476357202046953206
18219364 16 18269009728714039369
19049666 15 18190746332488587597
21041028 32 17908427952754584435
21524375 3 18270402831210550407
23419403 2 17190055403802442962
23536364 44 17908728140982874068
23559900 14 18048875195552020739
238 59 18196909181056402309
25 1 18272094910880575765
2748010 2 17978525448183375535
3187 122 16395750035811300753
3298306 158 18411420605205646990
350125 39 18052546756997705435
3524813 1 18410009979079816825
474 4 18272656791719651441
5104073 3 18188784829841344587
5265222 85 18118138072573158436
5385378 56 18340494373998558362
621550 34 18337114566129537273
6442390 28 18195253440956812347
7364860 26 18338798892767272403
7471813 234 17839723882071550271
7808743 9 17973735967185767140
81228 2 17332230408773959747
84936 182 18340770334284772353

> <PUBCHEM_SHAPE_MULTIPOLES>
453.5
7.63
4.71
1.15
4.59
1.31
-0.23
-4.38
-0.45
-4.07
0.29
0.43
-0.33
1.82

> <PUBCHEM_SHAPE_SELFOVERLAP>
974.343

> <PUBCHEM_SHAPE_VOLUME>
252.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$