5568
  -OEChem-04262411093D

 43 45  0     0  0  0  0  0  0999 V2000
   -1.6947    3.1524    0.1221 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8583    1.7724   -0.3395 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2971    0.2439    1.0932 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.0550   -0.1244   -1.0361 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9856    0.1578    0.5636 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0991   -4.5701   -0.3902 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6950   -1.1406    1.1854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4407   -2.2057    0.1194 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1115    1.0179    0.3048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3324    0.4252    0.2100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1823   -3.6111    0.6711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0841    2.3925    0.0651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7703    1.7411   -0.0389 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4381    0.5386    0.2391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2841   -0.6066    0.0560 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5184    1.3841   -0.0279 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0068    3.2396   -0.1984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1055    1.9999   -0.3965 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3029    2.7367   -0.2436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6086   -0.3442   -0.3045 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4039   -5.8870    0.1723 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2091   -4.1054   -1.2241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0206    0.9607   -0.5276 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9036    0.8323   -0.0748 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1575   -1.0744    1.8744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5196   -1.4511    1.8412 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4119   -1.8744   -0.4760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2627   -2.2642   -0.6012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0714   -3.9326    1.2279 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6484   -3.5651    1.3880 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6808   -0.5042    0.4157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0500   -1.6496    0.2391 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8574    4.3036   -0.3716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4474    3.0172   -0.5770 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1259    3.4146   -0.4498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3160   -1.1626   -0.4027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4327   -6.2480    0.7811 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3045   -5.8721    0.7970 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5491   -6.6233   -0.6261 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5394   -4.9053   -1.8988 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0788   -3.7937   -0.6340 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9052   -3.2920   -1.8903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0492    1.1703   -0.8042 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 13  1  0  0  0  0
  2 24  1  0  0  0  0
  3 24  1  0  0  0  0
  4 24  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7  8  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 11  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 12  2  0  0  0  0
  9 14  1  0  0  0  0
 10 13  1  0  0  0  0
 10 15  2  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 17  1  0  0  0  0
 13 18  2  0  0  0  0
 14 16  2  0  0  0  0
 14 31  1  0  0  0  0
 15 20  1  0  0  0  0
 15 32  1  0  0  0  0
 16 19  1  0  0  0  0
 16 24  1  0  0  0  0
 17 19  2  0  0  0  0
 17 33  1  0  0  0  0
 18 23  1  0  0  0  0
 18 34  1  0  0  0  0
 19 35  1  0  0  0  0
 20 23  2  0  0  0  0
 20 36  1  0  0  0  0
 21 37  1  0  0  0  0
 21 38  1  0  0  0  0
 21 39  1  0  0  0  0
 22 40  1  0  0  0  0
 22 41  1  0  0  0  0
 22 42  1  0  0  0  0
 23 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5568

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.2
10 0.1
11 0.27
12 0.1
13 0.1
14 -0.15
15 -0.15
16 -0.14
17 -0.15
18 -0.15
19 -0.15
2 -0.34
20 -0.15
21 0.27
22 0.27
23 -0.15
24 1.16
3 -0.34
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
4 -0.34
43 0.15
5 -0.57
6 -0.81
7 0.37
9 0.1

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 5 cation
1 6 cation
6 1 5 9 10 12 13 rings
6 10 13 15 18 20 23 rings
6 9 12 14 16 17 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
1

> <PUBCHEM_CONFORMER_ID>
000015C000000001

> <PUBCHEM_MMFF94_ENERGY>
74.7907

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.402

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 17473542448490975907
10693767 8 18201425936074005927
10940486 97 18045223992962982692
12553582 1 16751847758760983978
12788726 201 17613708640948604627
12839892 36 18194098756036350744
13140716 1 18412267268120429489
13690498 29 17615716337002442326
138480 1 17906170646555799663
14251757 5 18193295197946939036
14790565 3 18409455794991486625
15196674 1 18335982073137548737
15403338 16 16880173530428726706
15961568 22 17616808834965656138
16719943 64 18410011048721696406
16728300 4 17534592985809512778
19591789 44 18265332992269950075
19930381 70 18266179430965075150
20028762 73 18199466735481902335
20775438 99 16544640356354136855
21267235 1 18336834177727402537
21478907 32 17473262557856349467
22033318 11 16679546034841582627
22849339 104 18121806047109851390
23366157 5 17900828145500157443
23402539 116 18412256263849552077
23559900 14 17979344262043842274
23566358 2 18047462327927451261
266924 87 18194403294708437340
283562 15 18343023268123597361
3084891 72 18410853278385301257
3084891 8 18263924341232990301
3298306 158 18410014303821454575
3380486 145 17471308712882639305
34934 24 18261950877455566880
352729 6 18336275633914119801
4017518 198 18201434767139079174
4280585 95 17328291455633542195
43471831 8 18338515218682494505
532947 4 18340210665634059382
57307002 85 17460057226086274547
59755656 215 18337954489828818541
6138700 20 18265897960884809286
7164475 11 17400077968398908556
9709674 26 18050850214783007545

> <PUBCHEM_SHAPE_MULTIPOLES>
465.97
7.72
6.61
0.87
2.75
11.06
0
-3.91
-1.46
-5.72
-0.6
-0.27
0.35
0.25

> <PUBCHEM_SHAPE_SELFOVERLAP>
982.652

> <PUBCHEM_SHAPE_VOLUME>
266.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$