146149767
  -OEChem-06142410133D

 46 49  0     0  0  0  0  0  0999 V2000
    4.9524   -0.2501   -0.8224 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4732   -0.6999   -1.6787 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2822   -1.9543   -0.1760 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6526   -2.0838    0.8887 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4435   -0.5629    0.4331 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8425    0.3374    0.1753 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1369    1.8592   -0.0571 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3577    0.1085   -0.1472 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3383    1.4385   -0.9225 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4983    0.0336    1.6012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3419   -0.8832    0.1249 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6202   -0.3030   -0.4825 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2258   -0.2370    1.9134 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2169   -0.2949    0.8581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0518   -0.8481   -0.6338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8932    0.4162    0.6085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8483   -0.7352    0.2984 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6882   -0.4078   -1.5132 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8549   -0.3855    1.1587 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9158   -0.4773    0.1286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6204    1.1792   -0.5003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3317   -0.4894   -1.2037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5271   -0.6661   -0.4538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1895    2.4380   -0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6556    3.4678    0.4033 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3636    2.4196   -0.5912 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4173    2.4228    0.8412 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5857   -0.7717   -0.7560 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0311    0.1157    0.7184 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2334    2.0579   -0.8260 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0966    1.3249   -1.9855 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2600    0.0744    2.3725 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9303   -0.4271    2.9390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9488   -1.7539   -1.2461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0545   -0.0111   -1.3419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0902    1.0385    1.0221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5883    0.2422    1.4415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8132   -1.5989    0.9734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9289    0.1639    0.9202 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0100   -0.4241   -2.5505 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5250   -0.3868    2.1958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4222    0.5583   -0.9172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9324    1.3947   -1.3257 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6637   -0.5630   -2.0503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6668   -0.5489    1.4262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0690    4.3813    0.7621 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 12  1  0  0  0  0
  2 23  2  0  0  0  0
  3  4  2  0  0  0  0
  3 11  1  0  0  0  0
  4 11  1  0  0  0  0
  5 20  1  0  0  0  0
  5 23  1  0  0  0  0
  5 45  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  7  9  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8  9  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 13  2  0  0  0  0
 10 32  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 12 14  2  0  0  0  0
 12 18  1  0  0  0  0
 13 14  1  0  0  0  0
 13 33  1  0  0  0  0
 14 19  1  0  0  0  0
 15 17  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 16 21  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 17 23  1  0  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
 18 22  2  0  0  0  0
 18 40  1  0  0  0  0
 19 20  2  0  0  0  0
 19 41  1  0  0  0  0
 20 22  1  0  0  0  0
 21 24  1  0  0  0  0
 21 42  1  0  0  0  0
 21 43  1  0  0  0  0
 22 44  1  0  0  0  0
 24 25  3  0  0  0  0
 25 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146149767

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.34
10 -0.27
11 0.23
12 0.08
13 -0.18
14 0.03
15 0.09
16 0.09
17 0.06
18 -0.15
19 -0.15
2 -0.57
20 0.12
21 0.2
22 -0.15
23 0.57
24 -0.2
25 -0.18
3 -0.21
32 0.15
33 0.15
4 -0.21
40 0.15
41 0.15
44 0.15
45 0.37
46 0.18
5 -0.55
6 0.37

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 acceptor
1 25 hydrophobe
1 5 donor
4 6 7 8 9 rings
6 1 6 10 12 13 14 rings
6 12 14 18 19 20 22 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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>
08B6118700000001

> <PUBCHEM_MMFF94_ENERGY>
59.4259

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.572

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18260552208649661449
10693767 8 13182479724540197756
10835480 77 18201441338010825373
11315181 36 17967531307770371139
11386260 185 15267052675599218320
11646440 116 15502375629889750972
12236239 1 17967529082011954418
125118 31 18410576201798317788
12516196 113 17167857599508886470
12539765 74 18335430067050636678
12596602 18 18260545632215824954
12838862 33 15984811633223872498
13073987 5 15575260022549242174
13533116 47 17385712583517125714
13782708 43 11602816904303673145
13878862 14 15482374431380926922
14849402 71 17604157050431597044
14933364 13 18411982481026749946
15142383 8 18131630067713875024
15183329 4 15051734179132683527
1577012 14 17967529064911096219
16989713 51 17559950108259915007
16994733 274 18335700572174464744
17093844 174 18259703411505930483
21033648 29 17916851487687014409
21130935 74 18040432196191894442
21267235 1 15338850797630185754
21315763 178 17530959185810680755
21521721 280 16950282940576064384
21792961 116 17203336572622031638
221357 26 15195294131739107482
22149856 69 15285639824575960628
22224240 67 16443621411365615354
23081809 10 18261100881567639211
23522609 53 17386591114381654805
23559900 14 13479133535779462519
23576562 1 17059476561380851221
24771293 8 17458628960281248836
249057 3 15482390941419717748
3178227 256 14056724538664966108
335352 9 15410618112572552476
34797466 226 18260551165067489246
3545911 37 16486978426912685198
3663271 9 17967529077927834667
3711267 37 18337403724672002068
4073 2 18260553312193064843
4340502 62 12468629543916086712
437795 83 16845577470497334801
4938544 92 18409448077794091967
504579 68 13470687027974067953
5104073 3 15719935935458678796
54039377 194 12031491221915927277
5758199 1 17458345251399297922
58083652 198 15791735247986477247
59755656 215 16128383679276397582
59755656 520 17846213401467936198
999808 66 12757154567725023473

> <PUBCHEM_SHAPE_MULTIPOLES>
487.81
25.16
2.09
1.36
16.13
1.79
-0.13
14.76
-1.23
6.19
-0.12
-1.58
-0.19
-0.62

> <PUBCHEM_SHAPE_SELFOVERLAP>
1037.908

> <PUBCHEM_SHAPE_VOLUME>
272

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
