43699902
  -OEChem-08082410243D

 32 33  0     0  0  0  0  0  0999 V2000
   -5.2696   -0.4854   -0.2402 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7556   -1.4251   -0.3600 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5204    0.0282    0.0384 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3426   -0.8676   -0.1987 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9539    0.7214    0.1802 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0677   -1.2922    0.3793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3309    0.8182   -0.8949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5315   -1.1545    0.7822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7810    0.8429   -0.4246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1322    0.1961    0.0714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6532    1.4581    0.3841 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7248    1.6403    0.4220 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5697    0.5699    0.1500 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9913   -0.6524   -0.1522 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9367   -0.2489   -0.0677 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3125    0.3122    0.0649 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3845   -0.4612   -0.1343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5139   -1.7478    1.2087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9831   -1.9486   -0.4955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2703    0.3535   -1.8867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9716    1.8487   -0.9865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9746   -2.1452    0.9241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6364   -0.6054    1.7258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8878    1.4041    0.5117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4089    1.3305   -1.1770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3112    2.2904    0.6115 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    2.6195    0.6679 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5471   -1.5507   -0.3796 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2745    1.6593    0.4126 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4350    1.3579    0.3254 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3806   -0.0426   -0.0352 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3084   -1.5107   -0.3959 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  2 15  2  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3 10  1  0  0  0  0
  4 10  2  0  0  0  0
  4 14  1  0  0  0  0
  5 13  1  0  0  0  0
  5 15  1  0  0  0  0
  5 29  1  0  0  0  0
  6  8  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7  9  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 26  1  0  0  0  0
 12 13  1  0  0  0  0
 12 27  1  0  0  0  0
 13 14  2  0  0  0  0
 14 28  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 30  1  0  0  0  0
 17 31  1  0  0  0  0
 17 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
43699902

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
12
21
20
23
3
13
28
4
30
17
10
26
29
11
24
14
6
19
5
27
9
18
16
7
25
8
22
15
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.56
10 0.41
11 -0.15
12 -0.15
13 0.12
14 0.16
15 0.62
16 -0.14
17 -0.3
2 -0.57
26 0.15
27 0.15
28 0.15
29 0.37
3 -0.84
30 0.15
31 0.15
32 0.15
4 -0.62
5 -0.55
6 0.37
7 0.37
8 0.28
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 17 hydrophobe
1 2 acceptor
1 5 donor
3 3 4 10 cation
6 1 3 6 7 8 9 rings
6 4 10 11 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
029ACEBE00000001

> <PUBCHEM_MMFF94_ENERGY>
57.7567

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.52

> <PUBCHEM_SHAPE_FINGERPRINT>
10968037 39 18412546526687468220
11287383 113 18040436624650711772
11315181 36 18413110571367219137
11401426 45 18272366477383623780
12032990 46 18411984667170488849
12236239 1 17676205767261915120
124424 183 18410574007101041361
12815109 37 18344144787231505420
13288520 33 18408324397631012757
13533116 47 14548747162712754014
13675066 3 18341045310875828281
13690532 89 18412545414048364856
13740256 8 18339364170518757947
13760787 19 17603578621341537787
13862211 1 18343579651002879318
1420 363 18272937115914041414
14251718 22 18040155128056531934
14251731 8 18260828198035042148
14252887 29 17560810913798991974
14386348 63 18413110567230416146
15048467 5 17240481390310823740
17834072 33 18040720302971928348
17834072 8 18335133190041140277
17834076 25 15647053763375900128
187816 3 17603587426225032472
19489759 90 17603303743387094605
200 152 17846495920020764121
20374829 77 18334855021872677864
20645477 70 18270681961726110734
21236236 1 18129946672045976113
21267235 1 18412271648358621938
21279426 13 18194683670246938199
221490 88 18191592058503595163
23035841 295 18333732403426422482
23402539 116 18131346418829565716
23536379 177 17023181609158273368
23557571 272 17967530142752890892
23559900 14 18338512040844954800
26918003 58 18412826893103674146
2871803 45 18410858716478523046
3004659 81 18113900421515782090
314173 85 17561092397007265760
4214541 1 18334575741788006541
42788 4 18334857221091086140
4463277 17 18413389843447699888
5104073 3 18057885754267311810
542803 24 15719392828280194316
59755656 215 18411986824009508486

> <PUBCHEM_SHAPE_MULTIPOLES>
323.17
13.04
1.41
0.74
8.41
0.09
0
-2.86
-0.89
-0.53
0.13
-0.36
0.03
0.75

> <PUBCHEM_SHAPE_SELFOVERLAP>
671.764

> <PUBCHEM_SHAPE_VOLUME>
181.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
