22226533
  -OEChem-04252405293D

 32 33  0     0  0  0  0  0  0999 V2000
    1.7317    1.9705   -1.1379 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6115   -0.1478    1.8426 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0946    1.4259    0.9069 O   0  5  0  0  0  0  0  0  0  0  0  0
   -5.2080   -0.7361    1.2703 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5590   -0.3241   -0.8029 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2009    0.9670    0.3470 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4312   -2.7247   -0.4039 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6127    0.2709    0.8162 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.4461   -0.4255   -1.7503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8859   -0.2420   -1.0728 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9999   -1.4916   -0.1693 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1306    0.9445   -0.5762 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0172   -1.4155    0.7052 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6927   -0.1455    1.0258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4406    1.0328   -0.9593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5658   -1.3467   -0.5600 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8181    2.2639    0.6058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6754    1.2028   -0.3330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8005   -1.1768    0.0662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3552    0.0980    0.1797 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4847   -1.3510   -2.3344 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5605    0.3611   -2.5086 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3878   -2.2982    1.2188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9295    1.9033   -1.3601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1753   -2.3529   -0.6565 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1794    2.6784   -0.3409 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6500    2.1939    1.3106 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0573    2.9398    1.0091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0780    2.2102   -0.2644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3047   -2.0608    0.4483 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7924   -3.5371    0.0822 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7886   -2.8694   -1.1674 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2 14  2  0  0  0  0
  3  8  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 12  1  0  0  0  0
  6 14  1  0  0  0  0
  6 17  1  0  0  0  0
  7 11  1  0  0  0  0
  7 31  1  0  0  0  0
  7 32  1  0  0  0  0
  8 20  1  0  0  0  0
  9 10  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 15  2  0  0  0  0
 10 16  1  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 23  1  0  0  0  0
 15 18  1  0  0  0  0
 15 24  1  0  0  0  0
 16 19  2  0  0  0  0
 16 25  1  0  0  0  0
 17 26  1  0  0  0  0
 17 27  1  0  0  0  0
 17 28  1  0  0  0  0
 18 20  2  0  0  0  0
 18 29  1  0  0  0  0
 19 20  1  0  0  0  0
 19 30  1  0  0  0  0
M  CHG  2   3  -1   8   1
M  END
> <PUBCHEM_COMPOUND_CID>
22226533

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.57
10 -0.14
11 0.21
12 0.69
13 -0.14
14 0.62
15 -0.15
16 -0.15
17 0.3
18 -0.15
19 -0.15
2 -0.57
20 0.13
23 0.15
24 0.15
25 0.15
29 0.15
3 -0.52
30 0.15
31 0.4
32 0.4
4 -0.52
5 -0.47
6 -0.42
7 -0.9
8 0.91
9 0.44

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 3 anion
1 4 acceptor
1 7 cation
1 7 donor
6 10 15 16 18 19 20 rings
6 5 6 11 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
3

> <PUBCHEM_CONFORMER_ID>
0153266500000002

> <PUBCHEM_MMFF94_ENERGY>
58.4616

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.753

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 14908176460732193155
11578080 2 12180386007747833934
11796584 16 13406794419873338937
12251169 10 18335137596213394839
12363563 72 15213017141717096205
12633257 1 18259977189115426026
12644460 14 17459203995998516132
12670546 177 10231754479180061209
12892183 10 18409176510848010275
13675066 3 18041284288191744471
14341114 176 18409730634443321282
14341114 328 18342457088079631169
14576447 43 10737284628405792368
14848178 5 16081940394198067851
15210252 30 14045743733408700226
15238133 3 17846783992215214400
15527383 91 18339080389651212838
1798214 20 11169910584803512872
1813 80 16588030090903285127
19050596 39 18410007762485795255
193927 3 14490191596410805185
19784866 240 14273737317871724611
19862831 5 9511458931213501759
20559304 39 18262248741372760492
20671657 53 10881394322917991198
20715895 44 17982736269103053265
20739085 24 18260831505819737076
20775530 9 14347734372969610624
20871999 31 11239705393060919429
21065199 12 18333730191507754265
21503847 285 18131358496757701668
21637258 2 14707477067586594858
21731228 192 18271235110295052670
21756936 100 17984978461079762436
22646028 28 15068622677772168011
231179 274 15841831161836610994
23402655 69 11095890375326542675
23557571 272 13254213043692679389
23559900 14 17915201047703727479
2838139 119 14690849277946959890
2871803 45 9295282859228732586
3286 77 16877941633208211636
3472631 163 15913034439603316481
4028521 119 13254796845601435779
4280585 95 8427276733671937016
49207404 50 18409741659555986635
4990 188 10231751163523122863
5104073 3 18336261331477735331
5262128 65 11098138790896000102
5374978 207 18335146379970128057
633830 44 18130785719998378356
7064713 232 18342729758442190554
7097593 13 18334007315550615022
960060 61 8646487388944520297

> <PUBCHEM_SHAPE_MULTIPOLES>
368.19
9.53
2.11
1.37
6.39
0.11
0
-2.3
6.2
-1.35
-0.11
-0.26
-0.04
-0.12

> <PUBCHEM_SHAPE_SELFOVERLAP>
787.899

> <PUBCHEM_SHAPE_VOLUME>
202.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$