146152579
  -OEChem-06142410143D

 44 46  0     0  0  0  0  0  0999 V2000
   -0.5220    2.8630   -1.2253 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5309   -1.6981   -0.4606 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2165   -0.9478    0.4801 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0252    2.0365    0.3413 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6984   -0.8787   -0.0503 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3977   -0.5431   -0.2699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2642    0.5968   -1.2237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7391   -0.7677    0.3570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1682    1.9518   -0.5264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6908   -1.5027   -0.5853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7803    2.4905   -0.0837 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2398    2.4650    1.0383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9917   -1.7426    0.0534 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4221    1.5781    0.7497 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6125   -0.0646    0.2150 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3923    0.2337    1.1199 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5470    2.1013    0.1122 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4875   -0.5877    0.8525 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6422    1.2799   -0.1552 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7840   -2.2098    0.2651 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8541   -0.4781   -0.6686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0564   -1.9399    0.5718 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0130   -2.6656   -0.1584 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6900   -1.5701   -0.7490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3744    0.4561   -1.8518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1176    0.6119   -1.9110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1796    0.1891    0.6623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6260   -1.3485    1.2828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0539    2.1424    0.0877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1062    2.7464   -1.2782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2521   -2.4607   -0.8887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8394   -0.9231   -1.5034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1474    1.7345    1.3032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2171    2.1623    1.9883 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5754    3.4980    1.1968 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5213   -0.1840    1.6177 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5807    3.1470   -0.1821 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3978   -1.6214    1.1667 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4824    1.7505   -0.6530 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0030   -2.7688    0.7594 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0399    0.5270   -1.0178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0008   -2.1149    1.0318 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3805   -3.6767   -0.0528 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6789   -1.5756   -1.1855 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2  3  2  0  0  0  0
  2  6  1  0  0  0  0
  3  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 11  1  0  0  0  0
  4 33  1  0  0  0  0
  5 15  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 10  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 13  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 12  1  0  0  0  0
 12 14  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 22  3  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 15 18  2  0  0  0  0
 15 19  1  0  0  0  0
 16 18  1  0  0  0  0
 16 36  1  0  0  0  0
 17 19  2  0  0  0  0
 17 37  1  0  0  0  0
 18 38  1  0  0  0  0
 19 39  1  0  0  0  0
 20 23  2  0  0  0  0
 20 40  1  0  0  0  0
 21 24  2  0  0  0  0
 21 41  1  0  0  0  0
 22 42  1  0  0  0  0
 23 24  1  0  0  0  0
 23 43  1  0  0  0  0
 24 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146152579

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
7
60
33
49
65
58
32
24
16
72
75
52
31
71
30
18
73
48
44
53
63
77
68
69
74
54
11
66
41
35
13
27
29
76
45
9
57
4
38
26
34
55
50
5
3
59
19
28
6
43
12
46
40
42
61
39
23
17
8
62
22
51
14
56
78
15
21
37
10
36
67
47
25
70
64
20

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
34
1 -0.57
10 0.2
11 0.57
12 0.2
13 -0.2
14 -0.14
15 -0.02
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.21
20 -0.3
21 -0.3
22 -0.18
23 -0.15
24 -0.15
3 -0.21
33 0.37
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.73
40 0.15
41 0.15
42 0.18
43 0.15
44 0.15
5 0.33
6 0.23
7 0.09
8 0.09
9 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 22 hydrophobe
1 4 donor
1 5 cation
5 5 20 21 23 24 rings
6 14 15 16 17 18 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
-1

> <PUBCHEM_CONFORMER_ID>
08B61C8300000001

> <PUBCHEM_MMFF94_ENERGY>
42.9085

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.446

> <PUBCHEM_SHAPE_FINGERPRINT>
11273773 42 12829481516300034503
11273773 46 18338511929359934407
117089 54 18411146818026009591
11756154 67 18410858802125226767
11828532 37 18116162245388212011
12107183 9 18201451233763773153
12166972 35 17967253113325541255
12592606 108 18341610469598117207
12633257 1 16343419604483891397
12760667 363 18413671322967102811
12892183 10 11383823892319664492
13402501 40 18341892974158774910
13533116 47 18198341952271811849
13551218 46 18342174509929315015
13673619 4 18342739619592117673
13685833 64 18341613732649363075
13690498 29 18333726897405170789
14114211 68 15864062166396516139
14211702 104 17841994391554827878
14216079 64 18413388748510685751
14251764 30 18412261744274839775
14347332 77 18336260141924956410
14347424 109 17846217812900086665
14420673 8 18411703205991621403
14866123 147 18270122297628412233
14931854 50 17968090893725475035
15188451 53 15122922102855783181
15519825 34 14476378501088492917
16120349 21 18342183228971720241
17492 54 13479131298259685389
20403669 9 18272374169849522702
20465049 17 18187363259363709035
20775530 9 18338783572565770935
21267235 1 18410577296945945187
21279426 13 18261940904746883269
21365058 113 17676772076096488845
21682296 61 18410294753187269395
221357 26 18408038524233504634
221490 88 18410293623294418104
22393880 68 18042114380721525252
23379529 103 18413110563294268598
23522609 53 18125475026769955793
23559900 14 18341881966827930656
25122255 55 17558554604676185598
270888 7 8718824288562778668
2748736 6 8430321233807453895
2838139 119 10737580435392938056
3004659 81 18260261953936838776
329604 57 18409451367238101678
3472631 163 8286203855213510665
4107672 100 17822287917506043141
437815 12 18412545427270740675
439807 62 18335422361351539775
44880168 125 17417806210724160318
46194498 28 17459183148148315725
465052 167 18272934950670230351
484985 159 18200314308506809889
5104073 3 17917706873337302056
54039377 194 18341619196396558958
56633871 153 18201716297522700439
6138700 20 18410292506639785715
70251023 43 18408323289492982296
7970288 3 18412542149921141023

> <PUBCHEM_SHAPE_MULTIPOLES>
468.12
18.67
3.35
0.99
12.68
1.07
0.03
-20.7
1.62
-0.38
0.12
0.07
0.23
0.95

> <PUBCHEM_SHAPE_SELFOVERLAP>
985.477

> <PUBCHEM_SHAPE_VOLUME>
262.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
