2161
  -OEChem-04242405273D

 36 38  0     0  0  0  0  0  0999 V2000
    0.0840    1.8679   -0.0533 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3811   -2.2068    0.0750 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5450   -2.2877   -0.5526 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7137   -0.6665    0.5303 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2067    1.7767   -0.0503 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5771    1.7725   -0.0502 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2573   -0.4190    0.0196 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8830    0.1605    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4885   -0.1287    0.0098 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7714   -0.6817    0.0273 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3119    1.2536   -0.0341 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7124    1.5445   -0.0434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0028   -0.3046    0.0152 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2967   -0.9884    0.0370 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5430   -1.2969   -1.2134 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5421   -1.2166    1.3062 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4287    2.0914   -0.0608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0457    1.0821   -0.0285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1991   -1.0186    0.0378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4023   -0.3247    0.0159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3528    1.0585   -0.0276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6550   -1.0677    0.0393 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9885    0.4005   -0.0063 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9000   -1.7600    0.0617 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5695    2.2124   -0.0645 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9112   -2.1913   -1.2352 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5876   -1.6269   -1.2156 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3651   -0.7377   -2.1387 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3634   -0.5997    2.1939 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5866   -1.5457    1.3302 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9103   -2.1079    1.3844 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3069    3.1709   -0.0950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1783   -2.1040    0.0850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5094    2.7828   -0.0765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3792    1.3456   -0.4969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3927   -2.7810   -0.5327 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 18  1  0  0  0  0
  2 14  2  0  0  0  0
  3 22  1  0  0  0  0
  3 36  1  0  0  0  0
  4 22  2  0  0  0  0
  5 18  2  0  0  0  0
  5 21  1  0  0  0  0
  6 21  1  0  0  0  0
  6 34  1  0  0  0  0
  6 35  1  0  0  0  0
  7  8  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 23  1  0  0  0  0
  8 10  2  0  0  0  0
  8 12  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  9 14  1  0  0  0  0
 10 24  1  0  0  0  0
 11 17  1  0  0  0  0
 12 17  2  0  0  0  0
 12 25  1  0  0  0  0
 13 14  1  0  0  0  0
 13 18  1  0  0  0  0
 13 19  2  0  0  0  0
 15 26  1  0  0  0  0
 15 27  1  0  0  0  0
 15 28  1  0  0  0  0
 16 29  1  0  0  0  0
 16 30  1  0  0  0  0
 16 31  1  0  0  0  0
 17 32  1  0  0  0  0
 19 20  1  0  0  0  0
 19 33  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2161

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.17
10 -0.15
11 0.08
12 -0.15
13 0.09
14 0.4
17 -0.15
18 0.39
19 -0.15
2 -0.57
20 0.09
21 0.41
22 0.63
24 0.15
25 0.15
3 -0.65
32 0.15
33 0.15
34 0.4
35 0.4
36 0.5
4 -0.57
5 -0.62
6 -0.9
7 0.14
8 -0.14
9 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 6 cation
1 6 donor
3 3 4 22 anion
3 7 15 16 hydrophobe
6 1 9 11 13 14 18 rings
6 5 13 18 19 20 21 rings
6 8 9 10 11 12 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
6

> <PUBCHEM_CONFORMER_ID>
0000087100000001

> <PUBCHEM_MMFF94_ENERGY>
76.6404

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.863

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 17312822679934428144
11578080 2 16807844335522665887
12107183 9 17759516673198599872
12166972 35 17748830743021477372
12403259 226 18410567418226421349
12403259 415 18410849979819094000
12403260 363 18409727391305247093
12715332 25 17988641930042508374
13140716 1 18410853265569179128
13167823 11 18411698819943431655
13288520 33 18412266124998874973
13533116 47 17703793626541925498
13675066 3 17989199348462855624
13862211 1 18409443700183745834
14251764 18 18334009506769828554
14341114 176 18335989756696072841
15196674 1 18410574006721622940
15536298 74 18341330076256585888
15788980 27 18261112971604703905
17349148 13 18407759248406500522
17804303 29 18410294705251500220
17862501 102 18410008844822744274
1813 80 17312817191393790756
19141452 34 17917992814573565535
19591789 44 18410854395002893038
200 152 18202563981657412649
20028762 73 18201434821945096934
20645477 70 18411139156351992454
21033648 29 17131251477407374138
21150785 3 17240775016282946702
21267235 1 18410019848824557003
21279426 13 18338234847776103804
21682296 61 18130235835198776030
21709351 56 18260825995049415093
22393880 68 18335130973553191877
23402539 116 18412257328863674342
23522609 53 18119844419076125397
23559900 14 18342171172581977232
2871803 45 18261104205855975621
3004659 81 18333455327202974788
3286 77 18410008870793411012
335352 9 18410292467341482797
350125 39 18410013242859179965
351380 180 18409447011655856370
3545911 37 18410856517381440469
4214541 1 18410855451944727405
4340502 62 14764352651711516916
465052 167 18334580157109468890
5104073 3 18411982485327389153
559249 180 18335133150953924339
59755656 215 18409167680000117687
6138700 20 18337112242531722134
7495541 125 17417246666394213907
9709674 26 18337113491601755634

> <PUBCHEM_SHAPE_MULTIPOLES>
419.31
12.56
2.19
0.77
0.55
0.28
0.02
-4.44
0.3
-0.55
-0.12
0.79
-0.22
-0.13

> <PUBCHEM_SHAPE_SELFOVERLAP>
930.117

> <PUBCHEM_SHAPE_VOLUME>
224

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$