167133724
  -OEChem-04242409543D

 71 74  0     1  0  0  0  0  0999 V2000
   -9.7533    0.8928   -0.5105 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0279    2.0987    1.1806 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2918    1.7337   -0.0486 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8004    1.1606   -1.9126 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8954    1.7122   -1.7081 N   0  3  0  0  0  0  0  0  0  0  0  0
    7.8987    2.2241   -1.5286 N   0  5  0  0  0  0  0  0  0  0  0  0
   -0.2434    0.3924    0.7876 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1440   -0.7002    0.1729 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1007   -0.1499    1.2961 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8645   -0.7990    0.0924 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2609   -1.3825    0.5340 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3889    0.1605   -0.1554 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1043   -0.2506    1.2100 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4148   -1.2664   -1.0519 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9762   -1.8115   -0.6832 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9423    0.9340    1.9960 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1674    1.1068    1.7703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5477    1.0638    1.0894 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3450    0.4403    2.3612 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0729   -1.9646   -0.6608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5027   -1.8507    1.1461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6643   -0.5910   -0.5085 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6434    0.7847    0.1979 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0860   -2.5559    1.5353 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5649   -0.9158   -1.6512 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4165    0.1297   -0.9428 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8936    0.3111   -0.2763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5897   -1.1027   -1.9508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2223   -0.3543   -0.6372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4102    0.5693   -0.4261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7660   -0.0196   -0.7173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0133    1.1260   -0.0029 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9020   -0.9190    2.0487 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0579    0.0121   -0.6228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1409    0.8314   -0.9927 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9927   -0.7178    1.6608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9610   -2.0986   -1.4995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3036   -0.4963   -1.8253 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8538   -2.7317   -0.1037 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4701   -2.0987   -1.6179 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4336    1.2397    2.9181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8494    2.1379    1.9556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1991    0.5912    2.7368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2502    0.6610    1.8264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8794    2.0699    0.8108 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2569   -0.2655    3.1962 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9465    1.2791    2.7336 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4979   -2.7289   -1.1943 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9557   -2.4904   -0.2695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1182   -1.5145    1.9863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6192   -2.3302    1.5757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0537   -2.6444    0.6294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8049   -1.4580    0.1447 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8323    1.3823   -0.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2962    1.4956    0.7209 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5009   -2.2857    2.4171 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0604   -2.9047    1.8984 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -3.4163    1.0661 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1575   -1.4046   -2.4344 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7167   -0.4446   -2.1622 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3113   -0.3648   -0.5385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9807    0.6125    0.7716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7842    1.2338   -0.8617 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5353    2.7664    1.6727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4472   -0.2806   -2.6601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5006   -1.6355   -2.2372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7948   -1.8284   -2.0993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2482   -0.6347   -1.6938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3708   -1.2510   -0.0262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8134   -0.3358   -1.7621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9478   -0.8693   -0.0548 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 31  1  0  0  0  0
  2 16  1  0  0  0  0
  2 64  1  0  0  0  0
  3 30  2  0  0  0  0
  4  5  2  0  0  0  0
  4 26  1  0  0  0  0
  5  6  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 17  1  0  0  0  0
  7 32  1  0  0  0  0
  8 12  1  0  0  0  0
  8 14  1  0  0  0  0
  8 21  1  0  0  0  0
  9 10  1  0  0  0  0
  9 16  1  0  0  0  0
  9 33  1  0  0  0  0
 10 11  1  0  0  0  0
 10 15  1  0  0  0  0
 10 34  1  0  0  0  0
 11 13  1  0  0  0  0
 11 20  1  0  0  0  0
 11 24  1  0  0  0  0
 12 18  1  0  0  0  0
 12 22  1  0  0  0  0
 12 35  1  0  0  0  0
 13 19  1  0  0  0  0
 13 23  1  0  0  0  0
 13 36  1  0  0  0  0
 14 15  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 19  1  0  0  0  0
 16 41  1  0  0  0  0
 17 18  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 19 46  1  0  0  0  0
 19 47  1  0  0  0  0
 20 25  1  0  0  0  0
 20 48  1  0  0  0  0
 20 49  1  0  0  0  0
 21 50  1  0  0  0  0
 21 51  1  0  0  0  0
 21 52  1  0  0  0  0
 22 27  1  0  0  0  0
 22 28  1  0  0  0  0
 22 53  1  0  0  0  0
 23 26  1  0  0  0  0
 23 54  1  0  0  0  0
 23 55  1  0  0  0  0
 24 56  1  0  0  0  0
 24 57  1  0  0  0  0
 24 58  1  0  0  0  0
 25 26  1  0  0  0  0
 25 59  1  0  0  0  0
 25 60  1  0  0  0  0
 26 61  1  0  0  0  0
 27 29  1  0  0  0  0
 27 62  1  0  0  0  0
 27 63  1  0  0  0  0
 28 65  1  0  0  0  0
 28 66  1  0  0  0  0
 28 67  1  0  0  0  0
 29 30  1  0  0  0  0
 29 68  1  0  0  0  0
 29 69  1  0  0  0  0
 30 31  1  0  0  0  0
 31 70  1  0  0  0  0
 31 71  1  0  0  0  0
M  CHG  2   5   1   6  -1
M  END
> <PUBCHEM_COMPOUND_CID>
167133724

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
46
43
30
27
11
48
44
34
29
4
31
6
25
41
36
16
8
35
5
28
39
37
32
13
15
10
3
17
21
33
9
20
22
26
38
23
47
12
2
7
42
19
40
45
14
24
18

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.34
16 0.28
2 -0.68
26 0.25
29 0.06
3 -0.57
30 0.45
31 0.4
4 -0.56
5 0.69
6 -0.37
64 0.4

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 2 acceptor
1 2 donor
1 28 hydrophobe
1 3 acceptor
5 7 8 12 17 18 rings
6 11 13 20 23 25 26 rings
6 7 8 9 10 14 15 rings
6 9 10 11 13 16 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
9

> <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>
-1

> <PUBCHEM_CONFORMER_ID>
09F6421C00000001

> <PUBCHEM_MMFF94_ENERGY>
98.7855

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.719

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 12252190683618612646
10165383 225 18186519921724265254
10533779 47 14562517463250559344
10666366 153 15626227880055678577
10816530 90 18411414055476187080
11115154 58 17203339909200237456
11135609 201 17022900176783459572
11181472 205 18118402840143268717
11386260 185 16343412986087319753
11578821 258 17967529048660539437
11607047 141 16878776094215033978
11607047 74 14260482808119981978
11638347 137 12031785877756476453
117089 54 14978580312463386708
11796584 16 16773502369650247455
11961588 58 18335427893775637314
13540713 4 17344056644516229058
13617811 41 18342176670119341992
13673619 4 14333136256383123688
13685833 64 13183029506096891404
13692114 37 11674884389636486681
13782708 43 13182734853812532397
13835254 42 15430866619102723047
14114211 68 18412551989591165078
14117953 113 16415759717903596405
14251757 52 17894632552223063085
14461889 52 13045948997267973521
14747281 78 18114463452667712192
14904525 67 17313934235157515941
14931854 50 17988657293820858860
15082195 135 18272374170065988776
15183329 4 17275102817706487699
15188451 53 11743845758971781454
15361156 5 18412825820269387023
15439362 3 17977950408594127948
15475509 35 11743845716708041212
15840311 113 16877944936507548102
16728433 281 17985270673760368737
16994733 274 17749107760529470909
17492 54 18201168723783832670
20105231 36 17346321518679914295
2026 5 13829588483662700692
20771845 171 18342463595224825102
21057603 130 12679458669744589636
21130935 74 14851878103122058385
21150785 3 18408888434343295165
21267235 1 17418093200970822499
21307412 95 16199881651691456150
21344244 181 15267344024125155855
21521721 280 17603587409498713939
21781051 124 17846499283708521327
221357 26 17203610371964715816
22149856 69 13768488584289747205
23522609 53 18199207108708629025
23559900 14 16845002520061720938
23576562 1 18058166314110351429
249057 3 17561072619067651903
25269216 80 18262236759200754543
255183 451 16915390878981337670
29717793 49 15985098626436798137
3004659 81 17775560944988215577
335352 9 17632854235697434157
34797466 226 17385721366182004215
4073 2 18339913922797795371
4093350 32 17168142308443119867
4112364 45 17095794508614491328
445580 126 15791448253491890076
474113 269 11527955530357218509
5104073 3 13335279941635361461
5372103 7 18116722996840507428
54076057 255 18411982481317361516
59755656 215 17275106111276432463
9962374 69 12391503179482899900
9980921 221 17417264125811669969

> <PUBCHEM_SHAPE_MULTIPOLES>
604.01
20.88
2.06
1.93
36.74
0.18
0.21
1.63
15.54
-1.06
-0.31
-4.3
0.01
-0.45

> <PUBCHEM_SHAPE_SELFOVERLAP>
1259.573

> <PUBCHEM_SHAPE_VOLUME>
341.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
