4252639
  -OEChem-04232409033D

 46 48  0     1  0  0  0  0  0999 V2000
   -1.9645    2.5830   -0.8280 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9096   -2.4553    0.9469 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8809   -2.1287   -1.4711 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4614    1.4960   -0.3196 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4891   -1.2040    0.6302 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4179    1.7926    0.7122 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6570    0.7361   -0.1100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6666   -0.5319    0.3344 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7671    1.2222    0.3304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2077    0.6883   -0.2247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1974   -0.6260    0.2358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9461    1.4262   -0.4188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9238   -1.2992    0.5385 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4718    3.2894    0.9988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4266    1.3175   -0.5085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4037   -1.3151    0.4138 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1378    1.1993   -1.0028 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6004    0.7367    1.3230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6270    0.6290   -0.3309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6155   -0.6856    0.1293 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1914   -1.9618   -0.2943 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3810    0.6740   -1.3546 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8438    0.2115    0.9710 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4281   -2.5826    0.3307 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2341    0.1802   -0.3678 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2409   -3.3917   -0.6636 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1021    1.3137    1.6498 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3471    2.2195   -1.0260 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1761    3.5128    1.8075 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4855    3.6651    1.2929 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7902    3.8554    0.1156 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6996   -1.3283    1.6174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4630    2.3421   -0.8691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4207   -2.3411    0.7719 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5049    1.5925   -1.7924 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3062    0.7572    2.3682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5710    1.1186   -0.5518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5505   -1.2208    0.2672 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6867    0.6524   -2.3966 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5077   -0.1740    1.7392 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0975   -3.2444    1.1403 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0468   -1.8105    0.7786 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2020   -0.2292   -0.6418 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5921   -2.7618   -1.4875 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1145   -3.8320   -0.1731 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6443   -4.2036   -1.0926 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2 13  2  0  0  0  0
  3 21  2  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 28  1  0  0  0  0
  5  8  1  0  0  0  0
  5 21  1  0  0  0  0
  5 32  1  0  0  0  0
  6  9  1  0  0  0  0
  6 14  1  0  0  0  0
  6 27  1  0  0  0  0
  7  8  2  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 17  2  0  0  0  0
  9 18  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 15  2  0  0  0  0
 11 13  1  0  0  0  0
 11 16  2  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 15 19  1  0  0  0  0
 15 33  1  0  0  0  0
 16 20  1  0  0  0  0
 16 34  1  0  0  0  0
 17 22  1  0  0  0  0
 17 35  1  0  0  0  0
 18 23  2  0  0  0  0
 18 36  1  0  0  0  0
 19 20  2  0  0  0  0
 19 37  1  0  0  0  0
 20 38  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  2  0  0  0  0
 22 39  1  0  0  0  0
 23 25  1  0  0  0  0
 23 40  1  0  0  0  0
 24 26  1  0  0  0  0
 24 41  1  0  0  0  0
 24 42  1  0  0  0  0
 25 43  1  0  0  0  0
 26 44  1  0  0  0  0
 26 45  1  0  0  0  0
 26 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4252639

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
21
12
32
4
20
17
10
31
29
16
19
27
11
6
37
8
33
3
35
38
24
23
5
15
13
7
9
25
28
2
18
34
26
30
14
22
36

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
35
1 -0.57
10 0.09
11 0.09
12 0.47
13 0.47
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.57
20 -0.15
21 0.57
22 -0.15
23 -0.15
24 0.06
25 -0.15
28 0.4
3 -0.57
32 0.37
33 0.15
34 0.15
35 0.15
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.87
40 0.15
43 0.15
5 -0.54
6 0.51
7 0.11
8 0.12
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 2 acceptor
1 26 hydrophobe
1 3 acceptor
1 4 cation
1 4 donor
1 5 donor
6 10 11 15 16 19 20 rings
6 7 8 10 11 12 13 rings
6 9 17 18 22 23 25 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
19

> <PUBCHEM_CONFORMER_ID>
0040E3DF00000001

> <PUBCHEM_MMFF94_ENERGY>
96.5214

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.769

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 18409452517899011849
11578080 2 16807271520002822927
11963148 33 18262512723144113483
12011746 2 18409730668344026180
12236239 1 17022618697501218972
12592029 89 18412828009874506874
13140716 1 18123747814308451681
13402501 40 18409729568821809768
14790565 3 17475238994516708377
14866123 147 17261879849355614082
15196674 1 18336264540303646807
1601671 61 18410573993936753128
16112460 7 18197510541192417857
17349148 13 18114462352939104951
17804303 29 18335982064135819849
17909252 39 18057049012891636638
19591789 44 18195808698270255047
20028762 73 17915736681317376415
20691752 17 17169563912716692620
20905425 154 18339644408972005958
21267235 1 18261397801742053243
21279426 13 18265895757239285853
21285901 2 18113898208673669269
22182313 1 18115296788076136285
23559900 14 18335703771904033278
23566358 2 18265046947063083645
3004659 81 18114181926546441416
3298306 158 18411980273492934630
335352 9 18335698369082796133
3680242 22 18115587037080306210
4093350 32 17560244618213889575
460360 51 18191039919051598769
463206 1 18342172297705263734
465052 167 17967535713346286712
484985 159 14719264656855095474
5104073 3 18337677400076761211
5265222 85 18194126442155708876
59755656 215 18410292497295185007
6138700 20 18411421679311552046
9709674 26 18408605864171153003

> <PUBCHEM_SHAPE_MULTIPOLES>
507.5
11.14
3.23
1.09
5.72
1.01
-0.06
-0.23
-0.67
-1.89
0.02
-0.88
-0.09
1.14

> <PUBCHEM_SHAPE_SELFOVERLAP>
1102.864

> <PUBCHEM_SHAPE_VOLUME>
275.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$