11204146
  -OEChem-04172423253D

 73 76  0     1  0  0  0  0  0999 V2000
    4.9990   -2.5557   -2.3788 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8833   -2.3235   -2.7957 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5265   -3.2928   -0.9584 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.5534    1.9957    2.3073 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.5039   -0.1168    2.7958 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.9634    0.6322    1.3684 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1961   -0.3825    0.4575 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8727   -0.7169   -2.3777 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2431    1.9746   -2.1248 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4576    0.2524    0.4249 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0505    1.6024    0.1561 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7615    1.8244   -0.0760 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9360   -0.9688   -0.2538 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9549    2.4036   -1.2331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4576    1.2959    0.6834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2375   -1.4387    0.4057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7191    0.6817    1.2779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1021    0.5903    0.3583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1384   -0.6985   -1.7487 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9293    1.2974   -0.8067 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4594    1.9758   -1.1040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4462    1.2061    0.2433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8359   -0.0536    0.6848 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2538    2.6625   -2.7376 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1383    3.7718   -0.5334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1872   -0.3752    0.7463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4389    2.1009   -0.1223 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8201    1.5195    0.2434 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9243    0.0702   -1.4694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8593   -1.0476    1.0858 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7530    1.5922    1.3858 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7060    0.5141    0.6310 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8103   -0.9352   -1.0821 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7011   -0.7133   -0.0318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3281   -1.9486    0.1628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4518   -1.0936    2.4191 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8053   -2.2476   -1.7908 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6594    0.7518    1.7533 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6106   -2.8954    0.5731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7405   -1.9289   -1.2744 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4868   -2.0406    2.8292 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0179   -2.9414    1.9064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2160   -1.7885   -0.1459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0689    2.0435    1.3854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6961    1.8105   -0.2545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0495   -1.8028    1.4237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6800   -2.2682   -0.1561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5075    1.4385    1.3414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5390    0.3073    2.2930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7414   -1.4908   -2.2048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6224    0.2618   -1.9487 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0048    1.8104   -3.3802 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3123    2.9008   -2.9010 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6675    3.5111   -3.1127 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0735    4.2443   -0.8626 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1835    3.7812    0.5512 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3251    4.4533   -0.8138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5006   -1.3472    1.1159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2033    3.1038   -0.4654 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8531    2.4657    0.7709 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2187   -0.1175   -2.2737 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3153    2.5026    1.5245 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0916    1.5450    2.2562 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4227    0.7317    1.3843 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3915   -1.4973    0.2704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0192   -0.5560   -3.3253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8659   -0.4123    3.1586 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0326   -3.6067   -0.1316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8154   -2.1119   -1.3733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4878   -0.9714   -1.7398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2294   -2.7074   -1.8521 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8017   -2.0786    3.8680 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7485   -3.6788    2.2258 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 37  1  0  0  0  0
  2 37  1  0  0  0  0
  3 37  1  0  0  0  0
  4 38  1  0  0  0  0
  5 38  1  0  0  0  0
  6 38  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 19  1  0  0  0  0
  8 66  1  0  0  0  0
  9 21  2  0  0  0  0
 10 13  1  0  0  0  0
 10 15  1  0  0  0  0
 10 18  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 11 31  1  0  0  0  0
 12 18  2  0  0  0  0
 12 27  1  0  0  0  0
 13 16  1  0  0  0  0
 13 19  1  0  0  0  0
 13 43  1  0  0  0  0
 14 20  1  0  0  0  0
 14 21  1  0  0  0  0
 14 24  1  0  0  0  0
 14 25  1  0  0  0  0
 15 17  1  0  0  0  0
 15 44  1  0  0  0  0
 15 45  1  0  0  0  0
 16 46  1  0  0  0  0
 16 47  1  0  0  0  0
 17 48  1  0  0  0  0
 17 49  1  0  0  0  0
 18 26  1  0  0  0  0
 19 50  1  0  0  0  0
 19 51  1  0  0  0  0
 20 28  2  0  0  0  0
 20 29  1  0  0  0  0
 22 23  1  0  0  0  0
 22 27  2  0  0  0  0
 23 26  2  0  0  0  0
 23 30  1  0  0  0  0
 24 52  1  0  0  0  0
 24 53  1  0  0  0  0
 24 54  1  0  0  0  0
 25 55  1  0  0  0  0
 25 56  1  0  0  0  0
 25 57  1  0  0  0  0
 26 58  1  0  0  0  0
 27 59  1  0  0  0  0
 28 32  1  0  0  0  0
 28 60  1  0  0  0  0
 29 33  2  0  0  0  0
 29 61  1  0  0  0  0
 30 35  1  0  0  0  0
 30 36  2  0  0  0  0
 31 62  1  0  0  0  0
 31 63  1  0  0  0  0
 31 64  1  0  0  0  0
 32 34  2  0  0  0  0
 32 38  1  0  0  0  0
 33 34  1  0  0  0  0
 33 37  1  0  0  0  0
 34 65  1  0  0  0  0
 35 39  2  0  0  0  0
 35 40  1  0  0  0  0
 36 41  1  0  0  0  0
 36 67  1  0  0  0  0
 39 42  1  0  0  0  0
 39 68  1  0  0  0  0
 40 69  1  0  0  0  0
 40 70  1  0  0  0  0
 40 71  1  0  0  0  0
 41 42  2  0  0  0  0
 41 72  1  0  0  0  0
 42 73  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11204146

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
48
1 -0.34
10 -0.84
11 -0.48
12 -0.62
13 0.37
14 0.2
15 0.37
16 0.28
17 0.28
18 0.41
19 0.28
2 -0.34
20 -0.14
21 0.57
22 0.12
26 -0.15
27 0.16
28 -0.15
29 -0.15
3 -0.34
31 0.3
32 -0.14
33 -0.14
34 -0.15
35 -0.14
36 -0.15
37 1.16
38 1.16
39 -0.15
4 -0.34
40 0.14
41 -0.15
42 -0.15
5 -0.34
58 0.15
59 0.15
6 -0.34
60 0.15
61 0.15
65 0.15
66 0.4
67 0.15
68 0.15
7 -0.56
72 0.15
73 0.15
8 -0.68
9 -0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 7 acceptor
1 8 acceptor
1 8 donor
1 9 acceptor
3 10 12 18 cation
3 14 24 25 hydrophobe
6 12 18 22 23 26 27 rings
6 20 28 29 32 33 34 rings
6 30 35 36 39 41 42 rings
6 7 10 13 15 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
42

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
00AAF63200000001

> <PUBCHEM_MMFF94_ENERGY>
160.0317

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.747

> <PUBCHEM_SHAPE_FINGERPRINT>
10675989 125 18263371428803100405
11093857 51 18195557920179450494
11578080 2 16772658000443803706
11991303 11 15213592251461476787
12156800 1 16545727575838193710
12608794 3 18042668676041188094
131258 38 16660636414959537938
1361 2 18340778069410661510
13811026 1 18409726223079261503
14725015 67 18186799158580221304
15001296 14 18409448133291368735
15183329 4 17822015319820329773
15328829 1 18269850735673448817
15849732 13 17749096825299778448
16728300 4 16589962977090472794
19315092 285 17274547508125742214
20028762 73 18334859432915062011
21781051 124 16951147147998864571
21792938 703 18200589324048529255
21814621 53 17702951314509220409
22149856 69 18129683958256288307
23559900 14 18263945352692797212
24771293 8 18411976992191005832
3178227 256 17822009826425393673
3383291 50 18113894987458844546
4093350 32 17917435285348782955
4340502 62 17561361798994229700
513532 50 18339082588817172658
57527358 35 17201935730051510976
57527452 28 16950557762901531376
6036956 94 16819124654619228453
6669772 16 18041565865730744541
77296 10 17775013327815125609

> <PUBCHEM_SHAPE_MULTIPOLES>
788.15
16.72
3.57
2.57
23.87
0.2
0.51
-0.6
-2.67
-3.23
0.68
-3.1
-0.99
0.75

> <PUBCHEM_SHAPE_SELFOVERLAP>
1706.252

> <PUBCHEM_SHAPE_VOLUME>
434.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$