219105
  -OEChem-04242406333D

 24 24  0     1  0  0  0  0  0999 V2000
    2.7651    1.8343    0.1582 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8849   -0.0640    0.1765 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5068   -0.0334   -0.3225 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5386   -0.3832    0.8222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0896   -0.4184    0.3991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2399    1.3511   -0.9135 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6686    0.7387    0.4771 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4551   -1.6075   -0.0588 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0074    0.7061    0.0868 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7937   -1.6402   -0.4490 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5699   -0.4835   -0.3762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4134   -0.7781   -1.1224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8054   -1.3603    1.2490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6538    0.3316    1.6491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2814    1.3843   -1.4403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2392    2.1276   -0.1405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0074    1.6156   -1.6507 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2307    1.6636    0.8430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1420   -2.5126   -0.1212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0997   -0.9955    0.5301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5324    0.1071   -0.5918 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2317   -2.5662   -0.8101 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6122   -0.5155   -0.6816 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2165    2.5616    0.4987 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 24  1  0  0  0  0
  2  3  1  0  0  0  0
  2 20  1  0  0  0  0
  2 21  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3 12  1  0  0  0  0
  4  5  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7  9  1  0  0  0  0
  7 18  1  0  0  0  0
  8 10  2  0  0  0  0
  8 19  1  0  0  0  0
  9 11  2  0  0  0  0
 10 11  1  0  0  0  0
 10 22  1  0  0  0  0
 11 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
219105

> <PUBCHEM_CONFORMER_RMSD>
0.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.53
10 -0.15
11 -0.15
18 0.15
19 0.15
2 -0.99
20 0.36
21 0.36
22 0.15
23 0.15
24 0.45
3 0.27
4 0.14
5 -0.14
7 -0.15
8 -0.15
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 donor
1 2 cation
1 2 donor
6 5 7 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
9

> <PUBCHEM_CONFORMER_ID>
000357E100000001

> <PUBCHEM_MMFF94_ENERGY>
17.143

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18412825793840193630
10608611 8 18335135363162963469
11031198 65 18341337768120766573
12423570 1 12136765623819403954
12897270 3 18410008815005873543
12932764 1 18114465565590752267
13839132 238 17894906274651747197
14325111 11 18411701019167056323
14390081 3 18187361013221744013
15219456 202 18335980891714833781
15310529 11 18202278087623448197
15775835 57 18201157753672480925
16945 1 18341903943832172898
17844478 74 18187658981120784825
19973954 147 18336826373238763989
20201158 50 18410013191366798339
20645477 70 18271523105359101471
21028194 46 18260266351909444845
21040471 1 18197782313510919498
21947302 44 18408038502890289978
22802520 49 18191302672155167653
230 275 17603301540105704157
23402539 116 17967800691691320743
23402655 69 18342452608972248789
2748010 2 18126018289067279006
5084963 1 17967542233138238279

> <PUBCHEM_SHAPE_MULTIPOLES>
215.52
4.91
1.65
0.83
3.04
0.13
0.02
0.87
0.5
-1.03
0.16
0.21
0.04
0.57

> <PUBCHEM_SHAPE_SELFOVERLAP>
438.27

> <PUBCHEM_SHAPE_VOLUME>
126

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$