4068931
  -OEChem-04262413243D

 39 41  0     0  0  0  0  0  0999 V2000
    1.7349    1.9090    0.8688 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3472   -0.7948    1.2230 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7227   -0.2808    1.9004 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2925   -0.1455   -0.1690 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5243   -1.1216   -0.7829 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0650    0.4468   -0.1225 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1897   -0.8201   -0.8117 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4482    0.8816    0.2791 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6655   -0.1783   -0.0221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0148    1.1808    0.1578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3925    0.8937   -0.1642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2157    0.1712    0.7106 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3375    0.8714    0.6195 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4081   -1.2612   -0.5132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9224    1.3467   -1.3797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5437   -0.0929    0.3757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7941   -1.5403   -1.3619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2505    1.0825   -1.7147 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7241    0.8388    0.7675 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7948   -1.2939   -0.3652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0611    0.3628   -0.8369 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4528   -0.2439    0.2752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3728   -2.2122    1.0664 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9150   -1.9327   -1.2395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8867    2.1198    0.6944 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8579    1.7478    1.0305 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9394   -2.1011   -1.0170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3062    1.9097   -2.0775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5536   -2.4804   -1.8522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8389   -1.2748   -1.3700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6534    1.4372   -2.6588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0949    0.1614   -1.1042 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2380    1.6558    1.2659 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3627   -2.1368   -0.7482 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5325   -0.2693    0.3904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4410   -0.7163    2.3905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3695   -2.6350    1.1795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7838   -2.4797    0.0878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0184   -2.6310    1.8431 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2 16  1  0  0  0  0
  2 23  1  0  0  0  0
  3 12  1  0  0  0  0
  3 36  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5  7  1  0  0  0  0
  5 24  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  2  3  0  0  0
  7 17  2  0  0  0  0
  9 13  2  0  0  0  0
  9 14  1  0  0  0  0
 10 11  1  0  0  0  0
 10 25  1  0  0  0  0
 11 12  2  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 19  1  0  0  0  0
 13 26  1  0  0  0  0
 14 20  2  0  0  0  0
 14 27  1  0  0  0  0
 15 18  2  0  0  0  0
 15 28  1  0  0  0  0
 16 21  2  0  0  0  0
 17 29  1  0  0  0  0
 17 30  1  0  0  0  0
 18 21  1  0  0  0  0
 18 31  1  0  0  0  0
 19 22  2  0  0  0  0
 19 33  1  0  0  0  0
 20 22  1  0  0  0  0
 20 34  1  0  0  0  0
 21 32  1  0  0  0  0
 22 35  1  0  0  0  0
 23 37  1  0  0  0  0
 23 38  1  0  0  0  0
 23 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4068931

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
36
1 -0.57
10 -0.18
11 0.03
12 0.08
13 -0.15
14 -0.15
15 -0.15
16 0.08
17 -0.3
18 -0.15
19 -0.15
2 -0.36
20 -0.15
21 -0.15
22 -0.15
23 0.28
24 0.4
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.53
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
36 0.45
4 -0.16
5 -0.52
6 0.01
7 0.1
8 0.62
9 0.12

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 acceptor
1 3 donor
1 5 donor
5 4 5 6 7 8 rings
6 11 12 15 16 18 21 rings
6 9 13 14 19 20 22 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>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
5

> <PUBCHEM_CONFORMER_ID>
003E164300000001

> <PUBCHEM_MMFF94_ENERGY>
98.5195

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.522

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18335974359919091416
11315181 36 17968098611734070781
11545043 162 18113053848521720937
12236239 1 16630524024978535872
12616971 3 17060338543372060536
13288520 33 17385445432150656473
13533116 47 16558753374302301766
13583140 156 18187636998924223799
13862211 1 18060131012502809414
1420 363 18411703175319727652
14573314 32 17603866659186544834
14848160 23 18334012778959992554
14849402 71 16127798807762471224
14856354 85 14836116693483414365
15183329 4 13912321287359317274
15788980 27 18259702294192013036
17349148 13 17346880048536519444
17844677 252 17822015306840716532
19489759 90 17386003953518152485
200 152 17775278353256996557
20567600 75 18186801348960703670
21033648 144 17488441118530873408
21033648 29 18269253734391408248
21267235 1 18130231467886396494
21623969 137 18273500069856780358
21682296 61 18058174921267062462
220451 1 17313385574037404744
22224240 67 17846219969000081311
2303208 19 18409174285823173734
23402539 116 16588022407644479759
23522609 53 16199881690314883496
23559900 14 17821443582195158805
23569943 247 16557360228155252062
29717793 49 14634869713703750290
314194 84 17918268732215645966
34797466 226 17531543026548021724
3545911 37 18202280308638433428
465052 167 18413113857655347854
5104073 3 18200593575780315736
542803 24 15985384491002018956
7495541 125 18334862757066911092

> <PUBCHEM_SHAPE_MULTIPOLES>
445.76
15.14
1.67
1.34
9.18
0.37
0.03
3.2
-2.22
-0.83
-0.01
-1.53
0.08
2.17

> <PUBCHEM_SHAPE_SELFOVERLAP>
975.014

> <PUBCHEM_SHAPE_VOLUME>
241.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$