161413
  -OEChem-05112417123D

 33 34  0     0  0  0  0  0  0999 V2000
   -4.6593    1.1617    0.3832 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9773    2.2363   -1.3520 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1894    0.3031   -0.3778 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4832    2.2917    0.8661 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1563   -0.5662   -0.5784 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7178   -0.5636    0.6901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6133   -0.7609   -0.3107 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1815   -0.3316    0.4043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4586    0.3258   -0.0868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1245   -2.0586   -0.2872 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0069   -1.4182    0.1632 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6733    0.9640    0.3881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8151    0.1148    0.1607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4807   -2.2697   -0.0397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3261   -1.1829    0.1841 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3597   -1.2038   -0.1007 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0261    1.1785    0.1241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9298    1.6852   -0.1099 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8693    0.0945   -0.1205 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1929   -1.3636   -1.2500 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0136    0.3524   -1.1540 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5987   -1.5155    1.2253 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3627    0.2020    1.3923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4774   -2.9153   -0.4572 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6187   -2.4327    0.1743 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0234    1.8141    0.5750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8785   -3.2802   -0.0207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3807   -1.3626    0.3760 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0116   -2.0522   -0.2909 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4106    2.1948    0.1111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5569    0.8197    0.5354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6180    3.1491   -1.3604 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3682    1.2589   -0.3519 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 31  1  0  0  0  0
  2 18  1  0  0  0  0
  2 32  1  0  0  0  0
  3 19  1  0  0  0  0
  3 33  1  0  0  0  0
  4 18  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6  8  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 18  1  0  0  0  0
 10 14  2  0  0  0  0
 10 24  1  0  0  0  0
 11 16  1  0  0  0  0
 11 25  1  0  0  0  0
 12 17  2  0  0  0  0
 12 26  1  0  0  0  0
 13 15  2  0  0  0  0
 14 15  1  0  0  0  0
 14 27  1  0  0  0  0
 15 28  1  0  0  0  0
 16 19  2  0  0  0  0
 16 29  1  0  0  0  0
 17 19  1  0  0  0  0
 17 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
161413

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.53
10 -0.15
11 -0.15
12 -0.15
13 0.08
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 0.63
19 0.08
2 -0.65
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.53
30 0.15
31 0.45
32 0.5
33 0.45
4 -0.57
5 0.14
6 0.14
7 -0.14
8 -0.14
9 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 donor
1 2 acceptor
1 3 donor
1 4 acceptor
3 2 4 18 anion
6 7 9 10 13 14 15 rings
6 8 11 12 16 17 19 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>
26

> <PUBCHEM_CONFORMER_ID>
0002768500000001

> <PUBCHEM_MMFF94_ENERGY>
55.6972

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.578

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18260818293856437925
10616163 171 18413108381055600550
11552529 35 17631731715698511295
12011746 2 18343293774275267621
12107183 9 17760644764003253410
12236239 1 17967532376135715286
12390115 104 17985560961471270249
13214271 11 18272651264423730607
13897977 58 18410014333785680229
14341114 176 18410862031850286782
15196674 1 18412262873745788984
20279233 1 11891333119356225872
20510252 161 18411698772973163107
20645477 70 17632304415723385366
21267235 1 18337961198325134931
21652331 79 18408602565308975084
2297311 6 18342749536808734734
23175994 123 16773802519091689035
23402539 116 18410288137956360966
23402655 69 18411700989471680250
23557571 272 18343027721819339182
23559900 14 18341888610793567128
3268164 11 17676196970546563575
3545911 37 18411700976386149356
4028521 119 18187638081430094845
4214541 1 18411418393265775770
474 4 17531814683409043028
5104073 3 18411979169828823570
5281201 14 18412831270403355702
542803 24 17748828531540535246
58051976 100 18342458153548252478
77779 3 18412263956293909770
9709674 26 18411986857936827270

> <PUBCHEM_SHAPE_MULTIPOLES>
367.53
11.24
2.22
0.79
9.96
0.36
-0.06
-0.66
-0.16
-1.97
-0.12
-0.14
0.2
0.04

> <PUBCHEM_SHAPE_SELFOVERLAP>
791.353

> <PUBCHEM_SHAPE_VOLUME>
202

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$