82143
  -OEChem-04192422273D

 30 33  0     0  0  0  0  0  0999 V2000
    0.5995   -1.0903    0.1431 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4354    1.9061    0.1038 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4930   -0.2275    0.0796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2506    1.2138    0.1076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8185   -0.4119   -0.0134 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9285   -0.5684    0.0337 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1284    0.8390    0.0282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3357    0.9765    0.0255 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9752    1.7443    0.1013 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4771   -2.5331    0.3450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7209   -1.5164   -0.1382 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0710   -1.3826   -0.0852 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4177    1.3839   -0.0621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8026    1.1586   -0.0219 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3526   -0.8303   -0.1786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0415   -1.2784   -0.1881 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5261    0.5489   -0.1620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5781    0.0676   -0.1184 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1354    2.8165    0.1104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4883   -2.8067    0.7763 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5965   -3.0678   -0.6031 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2086   -2.9071    1.0709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3522   -2.5302   -0.2148 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9976   -2.4662   -0.1204 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5684    2.4609   -0.0622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2120    2.1597    0.0229 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2162   -1.4835   -0.2675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7470   -2.0959   -0.2918 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5229    0.9735   -0.2350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6579    0.1701   -0.1551 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  6  1  0  0  0  0
  1 10  1  0  0  0  0
  2  4  1  0  0  0  0
  2  8  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  4  9  2  0  0  0  0
  5  8  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6 12  2  0  0  0  0
  7  9  1  0  0  0  0
  7 13  2  0  0  0  0
  8 14  1  0  0  0  0
  9 19  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 16  2  0  0  0  0
 11 23  1  0  0  0  0
 12 15  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 18  2  0  0  0  0
 14 26  1  0  0  0  0
 15 17  2  0  0  0  0
 15 27  1  0  0  0  0
 16 18  1  0  0  0  0
 16 28  1  0  0  0  0
 17 29  1  0  0  0  0
 18 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
82143

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.57
10 0.37
11 -0.15
12 -0.15
13 -0.15
14 -0.14
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 0.15
2 -0.62
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 0.1
30 0.15
4 0.17
5 0.01
6 0.1
7 0.03
8 0.42
9 -0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 cation
1 2 acceptor
5 2 3 4 5 8 rings
6 1 3 4 6 7 9 rings
6 5 8 11 14 16 18 rings
6 6 7 12 13 15 17 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>
1

> <PUBCHEM_CONFORMER_ID>
000140DF00000001

> <PUBCHEM_MMFF94_ENERGY>
63.313

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.695

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18410847763657862011
10616163 171 18412827984252629887
10967382 1 18410573985162013666
11132069 177 18411132537090055520
11458722 379 18409451370952885078
11471102 20 18410289211655759468
11578080 2 16880749635592623358
11806522 49 18410855490214044973
12236239 1 17917996087976428427
13140716 1 18411136913635376161
13221675 6 18411980252107638799
13288520 33 18342179934267346582
13862211 1 18410568496225899626
14790565 3 17981332184043109737
15196674 1 18410855468718096398
15442244 35 18122906434583920490
15536298 74 18343020003937116416
16945 1 18193833739100128169
17804303 29 18342740732252430233
18186145 218 18114175337196229886
19591789 44 18339079392791707587
200 152 18131348622495986837
20510252 161 18272090487238685416
20645477 70 18342175535804396566
21029758 11 18342737446359920841
21267235 1 18411428305818433207
21421861 104 17825666647126925131
221490 88 18263932209628478667
2334 1 18410292557461624312
23402539 116 18412819205523762038
23402655 69 18411981347245249644
23463225 33 18409166597594103020
23559900 14 18342174471395967584
2748010 2 18337952393193427913
2871803 45 18408599249409534919
3312278 4 18412263926387167017
335352 9 18339079263968595157
34934 24 18338230471415373391
4214541 1 18411700959043152629
43471831 8 18335135350220234378
474 4 17313955263359217508
4921388 177 16371017351052599219
4990 188 18131077017401582540
5104073 3 18411699885079406737
69090 78 18342736334110921710
7364860 26 18196372524486961390
77779 3 18411702088392405885
8809292 202 18261396680291781155
9709674 26 18411707590462257694

> <PUBCHEM_SHAPE_MULTIPOLES>
360.47
8.6
2.14
0.63
0.05
0.42
0
0.25
-0.8
-0.02
0.12
-0.01
0.02
-0.09

> <PUBCHEM_SHAPE_SELFOVERLAP>
820.901

> <PUBCHEM_SHAPE_VOLUME>
187.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$