10781721
  -OEChem-04192409033D

 31 33  0     0  0  0  0  0  0999 V2000
   -0.7725   -0.6614    1.1950 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9317    0.5893   -0.3850 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.0343   -0.4941   -0.4508 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5620    0.4582    0.3605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4825    0.6721   -0.7789 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7055   -0.4189   -0.8219 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4599    1.5813    0.4533 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7414    1.5761    0.8560 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9330   -1.4354   -0.8025 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8793    0.1051    0.5400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2940   -0.0789    0.2469 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1089   -1.0743   -0.1845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7783   -0.1089    0.0982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3477    0.5493   -0.9680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5211   -0.7940    1.0326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7353    0.5212   -1.1073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9087   -0.8222    0.8932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5158   -0.1646   -0.1768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7845    1.7238   -0.8213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6028    0.2119   -1.7654 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2741   -1.1694   -1.4645 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7856    2.3677    0.7752 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1575    2.3363    1.5037 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6312   -2.2415   -1.4435 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6165    0.6354    1.1327 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0525   -1.6053   -0.2437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7808    1.0916   -1.7158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0688   -1.3122    1.8723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2087    1.0324   -1.9406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5168   -1.3562    1.6175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5961   -0.1868   -0.2854 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  9  1  0  0  0  0
  4  8  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7  8  2  0  0  0  0
  7 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 12  2  0  0  0  0
  9 24  1  0  0  0  0
 10 12  1  0  0  0  0
 10 25  1  0  0  0  0
 11 13  1  0  0  0  0
 12 26  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 27  1  0  0  0  0
 15 17  2  0  0  0  0
 15 28  1  0  0  0  0
 16 18  2  0  0  0  0
 16 29  1  0  0  0  0
 17 18  1  0  0  0  0
 17 30  1  0  0  0  0
 18 31  1  0  0  0  0
M  CHG  1   2   1
M  END
> <PUBCHEM_COMPOUND_CID>
10781721

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
12
39
21
40
19
32
23
33
9
24
44
28
11
41
31
25
22
43
16
14
37
10
15
2
34
13
38
7
36
3
18
30
8
5
45
17
46
20
47
27
48
26
29
42
35
6
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.57
10 -0.15
11 0.42
12 -0.15
13 0.09
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
2 -0.68
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.61
30 0.15
31 0.15
4 0.32
5 0.55
6 0.61
7 0.19
8 -0.12
9 0.2

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
3 2 3 6 cation
5 3 4 9 10 12 rings
6 13 14 15 16 17 18 rings
6 2 3 4 6 7 8 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
2

> <PUBCHEM_CONFORMER_ID>
00A4841900000001

> <PUBCHEM_MMFF94_ENERGY>
49.6834

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.477

> <PUBCHEM_SHAPE_FINGERPRINT>
10912923 1 16486972925138284489
11545043 162 18113621209590950953
11796584 16 17749387027702892714
12107183 9 15765307166635689034
12236239 1 16487534753894310028
12403259 415 18259699012884757405
12596602 18 16056873650271240610
12616971 3 17060339647674313165
12670546 56 17275101721556196337
128620 24 11024109849845001633
13134695 92 18060134374998699608
13167823 11 17775280595097972223
13533116 47 16917071023485879454
13675066 3 18261672670584438697
13911852 28 17700421282514410142
14252887 29 17989211408910501030
14386348 63 18333733515643610334
14528608 73 12324246082828083611
14573314 32 18187362099658559589
15242439 84 18259982669688698781
15788980 27 17846778503415548181
17349148 13 17060342928649324331
17804303 29 17530966916915187813
17834072 8 18040429988999910767
17844677 252 17894634759804871077
18186145 218 18260827107577748233
19050596 39 16415481566745950775
19141452 34 18340207483580160295
19489759 90 17821726126855648215
200 152 17775000176662038985
20374829 77 17967531268023454026
20645477 70 18343302557029889286
20681677 155 15936412255590314609
21033648 29 18340470223614282593
21065201 7 17749383793507726281
21267235 1 18060425673530343654
2215653 11 18334288756420879439
22224240 67 17775272890696880314
22646028 1 17060338526350043933
2297311 6 17603590720902668469
23175994 123 18409450302054894913
23402539 116 17632857508446942633
23536379 177 17989486308402895185
23559900 14 18040999578598602140
239999 70 18260550030995578170
26918003 58 18202003243928627523
2838139 119 17631734856137393265
300161 21 14908185218592424581
3004659 81 16660640710048321434
33824 294 18343018866177393774
345986 75 17488177093911192218
351380 180 18344143691925343073
4047638 21 9151170957240506668
42 15 18343024397556758929
465052 167 18202006521257894830
4990 188 18040152911531712394
5104073 3 18129940058170302496
542803 24 18261114075569710565
59755656 215 17894627037933597203
633830 44 17822003259419969149
67856867 119 16414903270737504345
69090 78 18343017830741966367
90127 26 17240488035000172941

> <PUBCHEM_SHAPE_MULTIPOLES>
354.6
12.72
1.28
1.11
3.8
0.19
-0.02
-2.94
-0.13
-1.25
-0.09
0.73
-0.04
1.25

> <PUBCHEM_SHAPE_SELFOVERLAP>
782.195

> <PUBCHEM_SHAPE_VOLUME>
191.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$