60968
 OpenBabel05082101303D

 43 44  0  0  1  0  0  0  0  0999 V2000
   -1.0729   -0.1582    0.0137 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7499   -2.3240    0.4271 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2376    0.7126    0.3270 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6120   -0.0232    0.3311 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1799   -0.9179   -0.8614 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2286   -0.4653    0.4826 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1338    1.2372   -1.1332 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8671   -1.5761   -0.3718 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7749    0.1020   -1.9492 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0437    1.8104    1.3564 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8431    0.8590    0.0430 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9419   -0.8072    1.6177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9803   -1.1873    0.0383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3015   -0.7104   -0.5266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5958    0.7645   -0.2118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6102    1.0226    1.2970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5519    1.6613   -0.8798 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9232   -1.6417   -1.2037 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1488   -0.7691    1.5337 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6908    2.1708   -1.2711 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1149    1.4334   -1.4656 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2540   -1.9090   -1.2160 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0898   -2.4550    0.2430 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0749   -0.3186   -2.6789 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6467    0.4650   -2.5036 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1402    1.4207    2.3750 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7840    2.6074    1.2329 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0517    2.2640    1.2695 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7295    0.2346   -0.1184 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7469    1.4998   -0.8360 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0521    1.5201    0.8918 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1420   -0.1203    2.4478 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1564   -1.4864    1.9545 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8395   -1.4190    1.4693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2920   -0.8849   -1.6081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0912   -1.3335   -0.0906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5841    1.0035   -0.6235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6395    0.8533    1.7725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8970    2.0606    1.4992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3437    0.3757    1.7900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7470    1.9830   -0.2153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1581    1.2369   -1.8088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0470    2.5979   -1.1699 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 13  1  0  0  0  0
  2 13  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3 10  1  1  0  0  0
  4  5  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 18  1  6  0  0  0
  6  8  1  0  0  0  0
  6 19  1  1  0  0  0
  7  9  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  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 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
60968

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
13 0.66
14 0.06
2 -0.57
6 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 acceptor
3 15 16 17 hydrophobe
3 4 11 12 hydrophobe
7 3 4 5 6 7 8 9 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
17

>  <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>
0000EE2800000027

>  <PUBCHEM_MMFF94_ENERGY>
71.8986

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
10922523 26 18114464435855942079
11086676 242 17313104120530281964
12077114 3 17968365746247250013
12119455 92 16414901012127869194
12423570 1 14601680297683055974
124424 183 18343010095342024162
12633257 1 18342447128098321601
12654215 9 18201438039043386254
12969540 114 16844723283159233784
13132413 78 18333723628924456564
13134695 92 16774078449645473888
13296908 3 17632583738166703551
13464514 151 18060147517772276344
13581323 91 17967249814748374763
13675066 3 17095238094878406640
14144814 61 18260828194019779659
15775835 57 18409167693011236593
16945 1 18334017159615638006
17802600 8 18411127048665241501
1813 80 16371561459290895826
18186145 218 18059299738699136583
200 152 11887671745641058417
20233049 118 18410573989747339232
21501502 16 18338232785980798285
23402539 116 18339347687009594463
23419403 2 15523694885500716337
23557571 272 17775287218116910015
23559900 14 18272376348210344438
25 1 18271812267973551367
2748010 2 18127126605003303177
296302 2 17917712409238532656
6992083 37 17676479545161619247
74978 22 18113899411501914367
81228 2 17558851501994265376

>  <PUBCHEM_SHAPE_MULTIPOLES>
338.11
6.28
1.85
1.44
3.12
0.21
-0.1
-1.07
0.66
0.58
0.2
-0.62
-0.26
0

>  <PUBCHEM_SHAPE_SELFOVERLAP>
700.764

>  <PUBCHEM_SHAPE_VOLUME>
199.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
