240122
 OpenBabel05082101313D

 47 48  0  0  1  0  0  0  0  0999 V2000
   -2.8413   -0.9484    0.0035 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2132    0.6802    1.5991 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8809    0.3729   -0.4095 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4429   -0.7133    0.0455 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1141    0.4010    0.3883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0102   -0.8928   -0.2817 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3532   -1.9182   -0.0095 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5429    1.7870    0.5355 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2451    1.3967   -1.3608 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8345    2.2915   -0.7367 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5663    0.0956    0.6289 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5902   -1.4250    0.7435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2702   -0.0272   -0.9228 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6885   -2.3340   -1.4399 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5758    2.8408    0.9661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1655   -0.7021   -2.2868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1822    1.1928   -0.9888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0055   -0.4816    1.2764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8943   -1.6159    2.2497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9700    0.8275    0.5820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0188   -1.4449   -1.2247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4328   -1.5644    0.4731 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9134   -2.7677    0.5257 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8129    1.7515    1.3548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9785    2.0718   -1.8118 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2167    0.8694   -2.2067 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5780    2.5241   -1.5113 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3589    3.2516   -0.4911 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1721    0.4422   -0.2152 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9509    0.5383    1.5517 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5282   -1.8499    0.3706 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5090   -1.7087    1.8018 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4242   -3.1455   -1.4407 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7990   -2.6959   -1.9657 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1053   -1.5023   -2.0190 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0160    2.5916    1.9375 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3851    2.9364    0.2339 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1043    3.8244    1.0723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1756   -0.8516   -2.6917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6162   -0.1194   -3.0305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7523   -1.7138   -2.2338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9331    1.9742   -0.2630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2349    0.9206   -0.8450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1242    1.6782   -1.9709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8510   -1.9215    2.3509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5096   -2.4564    1.9176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2670   -1.2908    3.2253 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 18  1  0  0  0  0
  2 18  2  0  0  0  0
  3  6  1  0  0  0  0
  3  9  1  0  0  0  0
  3 13  1  0  0  0  0
  3 20  1  1  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 11  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7 12  1  0  0  0  0
  7 14  1  0  0  0  0
  7 23  1  1  0  0  0
  8 10  1  0  0  0  0
  8 15  1  0  0  0  0
  8 24  1  1  0  0  0
  9 10  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 12  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  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
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 18 19  1  0  0  0  0
 19 45  1  0  0  0  0
 19 46  1  0  0  0  0
 19 47  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
240122

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
5
24
16
21
18
11
15
14
22
13
9
19
2
8
20
23
17
12
7
6
10
4
1
3

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.43
11 0.14
13 0.28
18 0.66
19 0.06
2 -0.57
4 -0.28
5 -0.28
6 0.14
7 0.14
8 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 acceptor
3 13 16 17 hydrophobe
5 4 5 7 11 12 rings
7 3 4 5 6 8 9 10 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
19

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

>  <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>
0003A9FA00000010

>  <PUBCHEM_MMFF94_ENERGY>
59.0405

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.322

>  <PUBCHEM_SHAPE_FINGERPRINT>
10764073 3 11953583954617471126
11471102 22 18408881866942446312
11578080 2 13480513487392088838
11582403 64 15952932525346431277
11640471 11 17275109465466542497
12202030 40 17676488371366729235
12553582 1 18270961250495454022
12596599 1 17632852040705655470
12633257 1 18263668211369535833
12714826 92 16878235173117328395
12759256 9 18341884225726721494
13083527 12 16665707521115397339
13296908 3 17894909624504672215
13965767 371 16772698540713795225
14022347 108 17975136435587139596
14115302 16 17096367228726935294
14223421 5 18263085564332110465
14251764 30 17770814271476674006
14844126 61 16901565465524480878
15527383 91 18410018714642052232
15653759 3 17748823020691221793
16752209 62 15864061092638828019
16945 1 18272928336731817644
17357990 137 16988019269977493465
1813 80 17630347258970959374
19049666 15 18114453462135288457
20600515 1 17896033257180505228
20645477 70 18340186570830157724
21061003 4 18336270041676886959
21427221 339 17488760990092613520
22721475 48 18335692794051546676
23557571 272 16298375881606167452
23559900 14 17604700068200984658
2748010 2 18187354454516552524
31174 14 18263373636373313163
3797600 57 17269789040511588635
4175511 71 18058744485137413456
576247 118 18265632986781884622
6049 1 18113904866052208567
6992083 37 17774997930156753623
7097593 13 17775289330707978530
7364860 26 18271793666623342252
7615 1 17274814792102875153
77492 1 17489582411072412588
81228 2 17834674890464971600
8809292 202 17968931977122993194

>  <PUBCHEM_SHAPE_MULTIPOLES>
379.27
6.35
2.61
1.83
0.78
0.88
-0.04
-1.6
-1.79
-2.19
-0.08
1.71
-0.53
1.39

>  <PUBCHEM_SHAPE_SELFOVERLAP>
779.517

>  <PUBCHEM_SHAPE_VOLUME>
219

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
