100077
  -OEChem-10231901443D

 38 41  0     1  0  0  0  0  0999 V2000
   -2.5551    1.1358    0.7487 N   0  0  1  0  0  0  0  0  0  0  0  0
    3.2731    1.3619   -0.6279 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7632   -0.6727    0.5447 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1050    0.8598    0.7439 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4860   -1.2399   -0.6841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9901   -0.9576   -0.6062 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3851    1.8283   -0.2721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2520    0.5438   -0.4026 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7329   -0.8787    0.4232 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5046    0.1992   -0.0249 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0664    1.4957   -0.3629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6957   -1.4591   -1.8662 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8740    0.1184   -0.1877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1811    0.7526    2.0141 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4106   -2.0724    0.6912 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1837    2.2040   -0.7380 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5665   -1.0626    0.0824 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8014   -2.1565    0.5245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1013   -1.2141    1.4383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6998    1.1444    1.7282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0726   -0.8060   -1.6046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3166   -2.3223   -0.7523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4050   -1.5127    0.2448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5136    2.8668    0.0561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8189    1.7412   -1.2746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9591    1.0898   -1.3081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3316    0.7215   -0.3099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7753   -1.2883   -1.8001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3258   -0.9476   -2.7613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5340   -2.5340   -1.9996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2395    1.0367    2.0199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7162    1.2892    2.8488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1157   -0.3200    2.2215 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8609   -2.9460    1.0319 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3146    3.2231   -1.0735 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2259    1.6228   -0.8407 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6405   -1.1391   -0.0425 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3039   -3.0965    0.7425 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  8  1  0  0  0  0
  1 14  1  0  0  0  0
  2 13  1  0  0  0  0
  2 16  1  0  0  0  0
  2 36  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  3 19  1  0  0  0  0
  4  7  1  0  0  0  0
  4 20  1  0  0  0  0
  5  6  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  6 23  1  0  0  0  0
  7 11  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 10  2  0  0  0  0
  9 15  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 11 16  2  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 17  2  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 15 18  2  0  0  0  0
 15 34  1  0  0  0  0
 16 35  1  0  0  0  0
 17 18  1  0  0  0  0
 17 37  1  0  0  0  0
 18 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
100077

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
5
3
7
6
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.81
11 -0.18
13 -0.15
14 0.27
15 -0.15
16 -0.3
17 -0.15
18 -0.15
2 0.03
3 0.14
34 0.15
35 0.15
36 0.27
37 0.15
38 0.15
4 0.27
7 0.18
8 0.27
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 cation
1 2 cation
1 2 donor
5 2 10 11 13 16 rings
6 1 3 4 5 6 8 rings
6 3 4 7 9 10 11 rings
6 9 10 13 15 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

> <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>
000186ED00000001

> <PUBCHEM_MMFF94_ENERGY>
42.8311

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.798

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18343298150440890159
10967382 1 18334581252315241960
11132069 177 18269548356341522618
11578080 2 17984951917612518713
12236239 1 18272653437313107379
12553582 1 18117842101465242618
12596599 1 18201443540659382287
12788726 201 17774730861249478819
13009979 54 18129941182840304042
13140716 1 18262529198858901448
13221675 6 18263653883010560458
13538477 17 18060139816990658777
14181834 199 18259983777858904710
14250199 8 18334859411186816564
14289901 80 15697987535768232716
14576447 43 18269544112724196719
14617773 55 18201720673740394643
14787075 74 17269176655236845592
15375462 189 18342184366457428937
15442244 35 18338515214508787930
15536298 74 18342457041372982880
15852999 172 17679288926219410944
16752209 62 17703781531850820599
16945 1 18260834782494285056
17349148 13 18263345027754403658
18186145 218 17240757376519796335
18219364 16 17748828557020136723
19422 9 18272371979305386295
19433438 48 18270113513676084058
200 152 18340477937084954175
20645477 70 18113896065574678171
21267235 1 18410582755480431547
21501502 16 18341896289904824900
21634736 98 18411979199983251846
21639500 275 18260264191646299148
22112679 90 18202848742542541673
2255824 54 18334862731708200286
23184049 59 18195540189857677713
2334 1 18118975925522734576
23388829 49 18337951177976172064
23402539 116 18264197024976141954
23419403 2 17479960533410136160
23463225 33 18338800018000834910
23557571 272 16702302377280309618
23559900 14 16773806840308764812
23598291 2 18342463612103298759
25 1 18113898307642448390
2748010 2 17900557966577312672
3082319 5 18342735243183882423
312423 11 18342465862946145871
34934 24 17827916230906212232
474 4 18261395615002715428
57096353 35 18340768259651979974
603831 33 18129656542545977663
63268167 104 18335420179344467097
6992083 37 18198906894493569659
7364860 26 18412261740396551832
7615 1 18272367572747957913
77492 1 18272374165443603499
7832392 63 18339645520888760416
84936 182 18198904901792891976
90525 40 18131071532591552887
9981440 41 17690832780752580592

> <PUBCHEM_SHAPE_MULTIPOLES>
360.47
6.32
2.34
1.28
1.32
0.02
-0.15
-1.11
0.86
-1.18
0.22
1.46
-0.07
-1.77

> <PUBCHEM_SHAPE_SELFOVERLAP>
796.402

> <PUBCHEM_SHAPE_VOLUME>
193.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$