71544
 OpenBabel05082101303D

 44 44  0  0  0  0  0  0  0  0999 V2000
   -1.7762   -0.5140   -1.3935 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1220    1.1731   -1.1941 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5649   -0.1156   -0.7456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5287   -1.7454    0.5466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4259    2.2970    0.5042 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5609   -1.1294   -1.0146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2514   -1.7808   -0.9589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0991    2.1846   -0.9874 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8795   -0.7591   -0.3739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5982   -0.7069    0.8920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9502   -3.1266    1.0433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1876    2.6766    1.3190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5422    3.3144    0.7298 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7815    0.0175   -1.0818 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1580   -1.2035    0.9078 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9978    0.3593   -0.4909 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3743   -0.8613    1.4987 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2942   -0.0800    0.7993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6662   -0.0625    0.3349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6288   -1.5056    1.1171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7972    1.3658    0.9246 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3022   -2.1351   -0.6674 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7047   -1.2315   -2.0990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5790   -2.5911   -1.2534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1879   -1.9662   -1.4988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6832    3.1261   -1.3629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9940    1.9688   -1.5821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6128   -0.5146    1.9699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5936   -1.0684    0.6087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4544    0.2420    0.3746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1448   -3.1105    2.1211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1618   -3.8635    0.8565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8606   -3.4708    0.5407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4374    2.7728    2.3812 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2273    3.6337    0.9847 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5982    1.9197    1.2343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7948    3.3885    1.7930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4496    3.0218    0.1910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2477    4.3108    0.3830 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5606    0.3642   -2.0871 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4462   -1.8094    1.4608 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7140    0.9678   -1.0352 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6048   -1.2024    2.5037 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2411    0.1867    1.2596 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  2  8  1  0  0  0  0
  3  6  1  0  0  0  0
  3 19  1  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 20  1  0  0  0  0
  5  8  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 21  1  0  0  0  0
  6  9  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 14  2  0  0  0  0
  9 15  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 16  1  0  0  0  0
 14 40  1  0  0  0  0
 15 17  2  0  0  0  0
 15 41  1  0  0  0  0
 16 18  2  0  0  0  0
 16 42  1  0  0  0  0
 17 18  1  0  0  0  0
 17 43  1  0  0  0  0
 18 44  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
71544

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.56
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
2 -0.56
3 0.56
40 0.15
41 0.15
42 0.15
43 0.15
44 0.15
6 0.14
7 0.28
8 0.28
9 -0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 acceptor
3 4 10 11 hydrophobe
3 5 12 13 hydrophobe
6 9 14 15 16 17 18 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
18

>  <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>
000117780000001A

>  <PUBCHEM_MMFF94_ENERGY>
48.9212

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.408

>  <PUBCHEM_SHAPE_FINGERPRINT>
108231 29 18044657735415062490
11578080 2 17825086354517679365
12788726 201 18411419488535209961
12824470 246 17676767673116608955
13275264 69 18410852174578439851
13764800 53 18059289838599390464
14081887 123 18412260631762129395
14251757 17 14273730815196475459
14787075 74 17683530906888943694
15295992 7 17272282445141421026
15375462 189 17822863115925483115
18186145 218 11242239783983942166
18981168 100 17560239094537605090
20097449 115 18267306615230370649
20388701 513 18271257040371237439
20510252 161 18409162221122876078
20600515 1 18335148617521541271
21041028 32 18195818577006051305
21069387 34 13840529758282405010
21524375 3 17480859723431498605
21731228 192 17905884773595582617
23419403 2 18121191407061823373
23557571 272 18272657814132740892
23558518 356 18052250696576055207
23598288 3 18341044147161347910
23598294 1 18410573946818537986
238078 22 18042417995959215326
312423 11 18114187415398705278
392239 28 18190454064306639488
427121 178 17696773068383416769
4340502 62 17834119646131960785
6049 1 17632302237889492814
69474 34 18201998888884550017
7097593 13 17898563177612232962
81228 2 18338800009595419583
9981440 41 17485331562108018114

>  <PUBCHEM_SHAPE_MULTIPOLES>
358.69
6.77
3.48
1.51
4.89
1.95
0.02
-2.33
2.03
-4.71
1.22
0.15
-0.05
-0.16

>  <PUBCHEM_SHAPE_SELFOVERLAP>
708.404

>  <PUBCHEM_SHAPE_VOLUME>
214.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
