85782
  -OEChem-05062421213D

 21 21  0     1  0  0  0  0  0999 V2000
    2.1140   -0.0432    1.8293 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2382    2.1286   -0.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7693   -0.1642   -0.3540 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4263   -0.3679   -1.7589 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3857    1.0605   -0.2842 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3178   -0.4661    0.3108 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7854   -0.5795    0.5501 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2867    0.7902    0.2658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4506   -1.6166    0.1329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6595    0.8960    0.0428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8235   -1.5108   -0.0900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4278   -0.2544   -0.1351 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6262    0.1272   -0.5094 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1025   -1.6295    0.5614 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3039    1.6925    0.4054 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0057   -2.6023    0.1651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4102   -2.4151   -0.2271 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0460   -0.2583    2.0057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1905    2.0137   -0.1633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1349   -1.0599   -0.4540 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9625    0.1060   -2.4298 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 18  1  0  0  0  0
  2 10  1  0  0  0  0
  2 19  1  0  0  0  0
  3 12  1  0  0  0  0
  3 20  1  0  0  0  0
  4 13  1  0  0  0  0
  4 21  1  0  0  0  0
  5 13  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 10  1  0  0  0  0
  8 15  1  0  0  0  0
  9 11  2  0  0  0  0
  9 16  1  0  0  0  0
 10 12  2  0  0  0  0
 11 12  1  0  0  0  0
 11 17  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
85782

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
9
7
3
8
6
4
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.68
10 0.08
11 -0.15
12 0.08
13 0.66
15 0.15
16 0.15
17 0.15
18 0.4
19 0.45
2 -0.53
20 0.45
21 0.5
3 -0.53
4 -0.65
5 -0.57
6 -0.14
7 0.48
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 1 donor
1 2 donor
1 3 donor
1 4 acceptor
1 5 acceptor
3 4 5 13 anion
6 6 8 9 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
10

> <PUBCHEM_CONFORMER_ID>
00014F1600000001

> <PUBCHEM_MMFF94_ENERGY>
23.9302

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.666

> <PUBCHEM_SHAPE_FINGERPRINT>
11206711 2 18339913845203112125
12716758 59 18342182132874006990
12897270 3 18412269462346842934
12932764 1 17632569453042264175
13380535 21 18055363435732609529
13380536 127 18260824899531827112
13538477 17 18041271157801870818
15310529 11 14405180694619927211
15775835 57 17821728355600907076
16945 1 18411693301269243403
19786989 88 16414612986840618746
20201158 50 17704079503422375174
20645464 45 17774985912759190274
20645476 183 17749392602243433711
21040471 1 18267578018450867043
22802520 49 18199209328990053054
23402539 116 18340758338667916174
23552423 10 18118118070109081467
23557571 272 18125453152753873710
2748010 2 18123747552737342135
369184 2 15864066568278882091
5084963 1 18202568345349395211
53812653 8 18335138683135396195
7364860 26 18336259055741556658
77492 1 17749102296850437642
8030462 33 18113622270020578834

> <PUBCHEM_SHAPE_MULTIPOLES>
238.19
5.05
1.53
1.06
0.37
0.22
0.03
0.92
-0.92
-0.9
0.01
0.99
-0.09
-0.11

> <PUBCHEM_SHAPE_SELFOVERLAP>
501.211

> <PUBCHEM_SHAPE_VOLUME>
133.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$