4425
  -OEChem-05052401393D

 45 49  0     1  0  0  0  0  0999 V2000
    2.3437   -0.0508   -1.4811 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1252    2.6491   -0.1230 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6188    1.9556   -0.1947 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6815   -2.5571   -0.7989 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6100    0.3435    0.0348 N   0  0  1  0  0  0  0  0  0  0  0  0
    0.2086    0.6527   -0.5919 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4848    1.5108    0.4774 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6079    0.6129    1.1000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5559    1.1378   -1.1501 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8046    0.2918   -1.7036 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7166   -0.6057    0.0236 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5113    2.0719    1.5075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0332   -0.6759    1.7875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0802   -0.3601   -1.1377 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1444   -1.2911    1.0782 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6480    2.8343    0.8280 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3871    1.9541   -0.1548 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9001   -0.9870   -0.5760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8339   -0.2801    0.5257 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7721   -2.4724    1.4728 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5274   -2.1564   -0.2126 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9447   -2.9087    0.8178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9094   -0.2802   -0.5168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4711   -1.3890   -1.0118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1235    1.2040    1.8694 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4314    1.7443   -2.0542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3626   -0.3879   -2.4440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0802    1.2019   -2.2524 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9420    1.2762    2.1249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0042    2.7589    2.1901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8075   -1.4341    1.9372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6915   -0.3887    2.7909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8061   -0.3611   -1.9591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8818   -1.4134   -0.9027 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3557    3.1840    1.5876 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2752    3.7111    0.2883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6229    3.1129    0.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2192    0.2843    1.3839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6527   -1.3032    0.8748 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3744   -3.0568    2.2982 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4116   -3.8338    1.1490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2553    0.6839   -0.8819 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9627   -3.3968   -0.3967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2496   -1.3212   -1.7638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1668   -2.3758   -0.6814 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 18  1  0  0  0  0
  2  7  1  0  0  0  0
  2 37  1  0  0  0  0
  3 17  2  0  0  0  0
  4 21  1  0  0  0  0
  4 43  1  0  0  0  0
  5  8  1  0  0  0  0
  5 14  1  0  0  0  0
  5 19  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 25  1  0  0  0  0
  9 17  1  0  0  0  0
  9 26  1  0  0  0  0
 10 14  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 15  2  0  0  0  0
 11 18  1  0  0  0  0
 12 16  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 15  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 20  1  0  0  0  0
 16 17  1  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
 18 21  2  0  0  0  0
 19 23  1  0  0  0  0
 19 38  1  0  0  0  0
 19 39  1  0  0  0  0
 20 22  2  0  0  0  0
 20 40  1  0  0  0  0
 21 22  1  0  0  0  0
 22 41  1  0  0  0  0
 23 24  2  0  0  0  0
 23 42  1  0  0  0  0
 24 44  1  0  0  0  0
 24 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4425

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.36
11 -0.14
13 0.14
14 0.27
15 -0.14
16 0.06
17 0.45
18 0.08
19 0.41
2 -0.68
20 -0.15
21 0.08
22 -0.15
23 -0.29
24 -0.3
3 -0.57
37 0.4
4 -0.53
40 0.15
41 0.15
42 0.15
43 0.45
44 0.15
45 0.15
5 -0.81
6 0.14
7 0.28
8 0.27
9 0.34

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 1 acceptor
1 2 acceptor
1 2 donor
1 24 hydrophobe
1 3 acceptor
1 4 donor
1 5 cation
5 1 6 9 11 18 rings
6 11 15 18 20 21 22 rings
6 5 6 7 8 10 14 rings
6 6 7 8 11 13 15 rings
6 6 7 9 12 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
4

> <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>
9

> <PUBCHEM_CONFORMER_ID>
0000114900000001

> <PUBCHEM_MMFF94_ENERGY>
82.2664

> <PUBCHEM_FEATURE_SELFOVERLAP>
62.971

> <PUBCHEM_SHAPE_FINGERPRINT>
10764073 3 14136581991007552393
10863032 1 18270406117176808911
10948715 1 18120651589511997153
11578080 2 18116135697841635725
12011746 2 18334582373639361828
12716301 132 17684366543941623728
13009979 54 17202780206278832379
13083527 12 18263626425237145058
13140716 1 18052526957509915208
14787075 74 18411143515643616506
15852999 172 17822859813110930881
16945 1 17970939754243684984
1813 80 17987515918345378807
200 152 18189342264239696499
20567600 347 18119797256356057691
20645477 70 18411131446849143359
20691752 17 17241046501012817161
20905425 154 18272091548085310888
21421861 104 18336260154883718169
22112679 90 17985845738929145825
23419403 2 17317842998582054818
23559900 14 18188783858630472596
238 59 18335993063705067011
25222932 49 17626378288705231887
2748010 2 17825418363773755978
3286 77 18334858277352523327
3323516 105 18335142037742471555
404807 78 16241191622356701103
4340502 62 18264205988525058595
474 4 18126283292496659177
54040823 5 17988927829056826575
5845 1 12839981688571768752
5895379 119 17058105302792693409
70251023 43 18339649919246767651
7364860 26 18411980260639629074
7471813 234 18340764827968127626
81228 2 17187822248167561040
9981440 41 15689531471292289216

> <PUBCHEM_SHAPE_MULTIPOLES>
465.45
6.46
3.16
1.54
9.41
0.28
0.12
2.24
-2.33
-3.38
0.86
0.07
0.14
-0.13

> <PUBCHEM_SHAPE_SELFOVERLAP>
1047.703

> <PUBCHEM_SHAPE_VOLUME>
242

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$