289964
  -OEChem-04152408513D

 42 43  0     1  0  0  0  0  0999 V2000
    2.8462   -1.3143    0.5617 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8038    0.1672   -0.3253 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4095    0.2632    0.6591 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6363    0.6186   -0.1895 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1521    0.3639   -1.7247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8337    1.3217   -0.0476 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3225    0.0256   -1.5544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4719   -1.2111   -0.1411 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9397    0.1042    0.3981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5934    1.0627    1.2655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3626   -0.2542    1.2327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8386    1.5461   -1.1939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6151   -1.3613    0.5565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8058   -2.4351   -0.7164 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2128    0.7278    1.7694 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1099    0.3749   -0.5500 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5504   -0.6764    1.2057 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2641    1.0370    1.4215 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6837    1.7128   -0.2888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2078    1.4153   -2.0343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6232   -0.2257   -2.5171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2795    2.2630    0.0725 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4803   -1.0563   -1.5907 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9180    0.4779   -2.3539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2867    1.8862    1.4766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8882    1.0436    2.1053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3190   -0.1153    0.7147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6029   -0.5528    2.2597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3470    1.9504   -2.0837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3487    0.6241   -1.4884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6026    2.2739   -0.8987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0534   -2.3511    0.6620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7525   -2.3794   -1.8071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3507   -3.3540   -0.4723 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2049   -2.5514   -0.3148 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1662    0.3707    2.1761 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2533    1.8206    1.7138 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4501    0.4413    2.5014 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0224   -0.1968   -1.4802 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0565    0.0563   -0.0971 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1933    1.4389   -0.7945 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6830   -1.6292    0.9444 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 42  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  8  1  0  0  0  0
  3  4  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  4 19  1  0  0  0  0
  5  7  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6 10  1  0  0  0  0
  6 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 13  2  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
 10 11  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 13  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 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
 14 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
289964

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.68
11 0.14
13 -0.29
14 0.14
2 0.14
32 0.15
42 0.4
8 -0.28
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 1 donor
3 9 15 16 hydrophobe
5 2 3 4 5 7 rings
6 2 6 8 10 11 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

> <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>
00046CAC00000002

> <PUBCHEM_MMFF94_ENERGY>
44.9934

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.375

> <PUBCHEM_SHAPE_FINGERPRINT>
11578080 2 17607221436772649149
11769659 78 16443067243955650161
12251169 10 18270686475166552208
124424 183 17846214419669817064
12500047 106 18411128117906291948
12932764 1 18411133658451066104
13024252 1 15936405654805660169
13214271 11 16950281801945533276
13296908 3 17385721366266114450
13296909 8 18334286591535867981
13299463 15 12757421786935008715
13571099 52 17632304415190154009
13581323 91 18335144206157390161
14144814 61 18186521020608158288
14289901 80 18333731338364372768
14817 1 9892399836035933663
15219456 202 17345773913736792478
15309172 13 18411421691442014978
15375462 478 17458354043619371661
15653759 3 18272937145598978584
15775835 57 18410302401537294475
15852999 172 18190454961891279487
16945 1 18335979877933714470
18186145 218 17846495915899948216
19049666 15 17701841898195833318
19422 9 17312824857714734592
19862831 5 11815901128216747392
200 152 16153989152849690857
20281475 54 13912612640708210536
20361792 2 16443341005076203446
20645464 45 17846790606427575567
20871998 184 18260832587813378831
22112679 90 18045519744088562471
22445834 79 18041000656550763506
23402539 116 17917989516776848479
23493267 7 17917444120106676960
23559900 14 18200889387421202702
25 1 16629977520328245080
27216 239 16844151549406257770
2748010 2 18193854651728584823
5262128 65 8718542874101109250
74978 22 18272081721415993312
77492 1 17749682881754914517
81228 2 18055347191750038919
9981440 41 12101548795175087966

> <PUBCHEM_SHAPE_MULTIPOLES>
323.4
6.08
1.7
1.57
3.64
0.84
0.16
-1.05
-1.76
-1.09
0.07
0.03
-0.34
0.44

> <PUBCHEM_SHAPE_SELFOVERLAP>
662.012

> <PUBCHEM_SHAPE_VOLUME>
188.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$