5371084
 OpenBabel05082101313D

 37 37  0  0  1  0  0  0  0  0999 V2000
   -4.0209    1.1833    0.6892 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4040   -1.1326    0.2511 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7346    0.2771    0.4322 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9066   -1.0117    0.5999 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6337    0.0108   -0.2728 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5593    1.4263   -0.1449 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7671   -2.1548    1.2176 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2495   -1.6818   -1.1869 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8576    1.2763   -0.4652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6885    0.2872   -0.0599 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9020    2.7751   -0.2786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7418    0.5034    0.7385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1295    0.5002    0.1924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3542   -0.3985   -1.0102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0797   -1.8603   -0.7025 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7146    0.4781    1.5155 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4078   -1.9835    0.5070 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0114   -0.7141    1.6526 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8559   -0.4191   -1.2564 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5982    0.2475    0.1915 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8546   -1.8223    2.2581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2948   -2.3125    1.0078 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2634   -3.1291    1.1403 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8633   -2.5795   -1.3265 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2170   -1.9707   -1.4065 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5552   -0.9533   -1.9445 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4133    2.1177   -0.8719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8157    0.1398   -1.1273 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1272    2.7560   -1.0514 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6179    3.5572   -0.5539 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4470    3.0720    0.6721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6307    0.7194    1.7951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7977   -0.0426   -1.8818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4148   -0.3024   -1.2771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0142   -2.0718   -0.6007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4596   -2.4903   -1.5134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5729   -2.1679    0.2257 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  6  1  0  0  0  0
  3 10  1  0  0  0  0
  3 16  1  1  0  0  0
  4  5  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5  9  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  9  2  0  0  0  0
  6 11  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 12  2  0  0  0  0
 10 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 13  1  0  0  0  0
 12 32  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5371084

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.57
10 -0.29
11 0.14
12 -0.14
13 0.49
14 0.06
27 0.15
28 0.15
3 0.28
32 0.15
5 0.14
6 -0.28
9 -0.29

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 15 hydrophobe
3 2 7 8 hydrophobe
6 2 3 4 5 6 9 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
5

>  <PUBCHEM_CONFORMER_ID>
0051F4CC00000028

>  <PUBCHEM_MMFF94_ENERGY>
29.1765

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18342734130734702479
10219947 1 18408325462772469656
10980938 120 18408322172642969460
11132069 177 18341607101414777106
11471102 20 18261391117976738701
116883 192 17980764831241249140
12932764 1 18041276582772508583
14251717 144 18335133211020019958
14993402 34 18412546530992900702
15279307 12 18342177761077464451
15375462 189 18261108517860943747
15757776 16 18408599241072736294
15775835 57 18408327695865235389
16752209 62 17631717345154215919
16945 1 18186804694956310104
18186145 218 18333450949760965926
19422 9 18343018912904744575
20606313 2 18335423447967612120
20645477 70 18337668616710456175
21501502 16 18410292549082842123
21524375 3 18048594012896719908
21634736 98 18125151886267286823
21639500 275 18262227940825332493
221490 88 18191872429394499538
2255824 54 18335702783908184572
23402539 116 18412542094471142294
23402655 69 18409166584651471333
23598291 2 18341611473897141303
25 1 18186524301841846746
2748010 2 17759537946620314480
2871803 45 18192701470390217287
3060560 45 18409162242444446294
34934 24 18339638928282831017
58051976 378 18194960970779174527
7364860 26 18200589310382385745
77492 1 18201720647828315449
7832392 63 18342178834597781441
84936 182 18057042629953459472

>  <PUBCHEM_SHAPE_MULTIPOLES>
302.82
6.27
2.4
1.04
4.23
0.34
0.03
0.22
0.57
-0.6
0.04
0.18
-0.39
-0.86

>  <PUBCHEM_SHAPE_SELFOVERLAP>
600.51

>  <PUBCHEM_SHAPE_VOLUME>
179.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
