54688357
  -OEChem-04192410483D

 32 34  0     0  0  0  0  0  0999 V2000
   -1.8101    1.9952   -1.2847 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7328   -2.3065    0.4669 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7240    1.0420    2.1045 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4193    0.6594    1.7073 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2119   -0.4951   -0.7013 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3975   -0.1839   -0.4948 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0774   -0.2833   -0.7975 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4750    0.6172   -0.2843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4518   -0.6736    0.2415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1284    0.9420   -0.7683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0898   -1.2024    0.1050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6253    1.3781   -0.2982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5780   -1.2629    0.7773 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2145    0.0472   -0.0892 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8907    0.0921    0.0808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7778    0.7986    0.2405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7544   -0.5078    0.7723 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1807    0.4581    0.9362 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7176   -0.4618   -1.3614 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4996    0.2859    0.7490 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0262   -0.6365   -1.5789 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0137   -0.3023   -0.5227 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1467   -0.6503   -1.7122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6448    2.3817   -0.7063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5615   -2.2661    1.1863 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4556    0.4390    1.0126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7078    1.3614    0.2508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6668   -0.9316    1.1842 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0474   -0.7175   -2.1737 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3986   -1.0218   -2.5211 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8594    1.4519    1.9447 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3036    0.4523    1.3584 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2 11  2  0  0  0  0
  3 18  1  0  0  0  0
  3 31  1  0  0  0  0
  4 20  1  0  0  0  0
  4 32  1  0  0  0  0
  5 22  2  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 15  1  0  0  0  0
  7 23  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  2  0  0  0  0
  9 11  1  0  0  0  0
  9 13  2  0  0  0  0
 12 16  1  0  0  0  0
 12 24  1  0  0  0  0
 13 17  1  0  0  0  0
 13 25  1  0  0  0  0
 14 15  2  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 15 26  1  0  0  0  0
 16 17  2  0  0  0  0
 16 27  1  0  0  0  0
 17 28  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  2  0  0  0  0
 19 29  1  0  0  0  0
 20 22  1  0  0  0  0
 21 22  1  0  0  0  0
 21 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54688357

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
10
11
12
8
4
9
5
6
2
7
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.57
10 0.54
11 0.54
12 -0.15
13 -0.15
15 -0.05
16 -0.15
17 -0.15
18 0.08
19 -0.15
2 -0.57
20 0.09
21 -0.14
22 0.54
23 0.4
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 0.45
4 -0.53
5 -0.57
6 -0.1
7 -0.52
8 0.09
9 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 2 acceptor
1 3 donor
1 4 donor
1 5 acceptor
1 7 donor
5 6 8 9 10 11 rings
6 14 18 19 20 21 22 rings
6 8 9 12 13 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
26

> <PUBCHEM_CONFORMER_ID>
03427A6500000001

> <PUBCHEM_MMFF94_ENERGY>
65.0224

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.771

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18341042008668535224
10912923 1 16950005837216613021
11089746 13 14333406753275921090
12107183 9 15506562402496188173
12236239 1 16732984214930447269
12403259 415 18271803505918624613
12596602 18 16877666776776247025
12616971 3 16225766324083131831
12788726 201 17386005027371298405
13167372 99 16056610815373103675
13402501 40 18272934916484506526
13533116 47 18200032828950691206
14341114 176 18272653463183391408
14341114 328 16950283996705314267
14386348 63 18273217495304794030
15042514 8 18117567430212717923
15183329 4 14549022078245943433
17844677 252 18411989065238534233
1813 80 15719397187598731846
19489759 90 18408606955308721155
200 152 15482672355665648763
20645477 56 18202279212772926599
20645477 70 16988567862335240614
21033648 29 17988066825421498625
21065198 48 16370720387975620572
21267235 1 17967827071696911827
21792961 116 18059584534402992278
22122407 14 16271659965776724595
2297311 6 18334584524690068132
23175994 123 17846502538913787041
23366157 5 17171253016381370285
23402539 116 18408040728205835975
23557571 272 18337959991217785676
23559900 14 18265064551981497814
2838139 119 16343430480206411305
351380 3 16877941650509322355
474 4 15698002933347380262
5104073 3 17969233381307646553
5385378 56 18265343802914079155
542803 24 18341895203420608356
57724786 102 17560521810470279944
59755656 215 18340493274698511646
602551 16 18261672674826970490
8272917 22 16056887909805003724

> <PUBCHEM_SHAPE_MULTIPOLES>
413.44
14.83
1.41
1.37
3.36
0.12
-0.33
-0.1
-2.21
-1.89
0.07
2.08
-0.21
1.28

> <PUBCHEM_SHAPE_SELFOVERLAP>
919.181

> <PUBCHEM_SHAPE_VOLUME>
219.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$