5271574
 OpenBabel05082101313D

 48 47  0  0  0  0  0  0  0  0999 V2000
    2.9165    1.7568   -0.0654 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9078    1.7571    0.0612 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6130    1.7592   -1.9732 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6124    1.7572    1.9742 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7633   -0.4521    0.1725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7645   -0.4506   -0.1718 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2082   -1.9000   -0.0520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2101   -1.8984    0.0517 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5075    0.3131   -1.1249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5076    0.3133    1.1262 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4404   -2.6729    1.2469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4435   -2.6702   -1.2477 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0998    1.7549   -0.8521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0993    1.7551    0.8544 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9496   -4.0797    0.9711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9533   -4.0769   -0.9728 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7409    1.7588   -0.7591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7407    1.7580    0.7601 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6318    1.7586    0.2203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6318    1.7587   -0.2196 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5320    0.0699    0.7558 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8535   -0.4603    0.7851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5334    0.0723   -0.7542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8551   -0.4587   -0.7849 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1323   -1.8989   -0.6436 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4505   -2.4207   -0.6507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1339   -1.8974    0.6439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4524   -2.4201    0.6495 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4114    0.3052   -1.7445 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7180   -0.1982   -1.6883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4112    0.3053    1.7463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7179   -0.1987    1.6885 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5063   -2.7288    1.8175 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1704   -2.1424    1.8691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5098   -2.7261   -1.8188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1736   -2.1387   -1.8689 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9703    2.3126   -1.7870 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8791    2.2704   -0.2803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9661    2.3137    1.7881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8758    2.2720    0.2802 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2298   -4.6468    0.3722 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9017   -4.0540    0.4315 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1069   -4.6166    1.9118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2334   -4.6449   -0.3749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9051   -4.0511   -0.4325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1115   -4.6128   -1.9138 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8810    1.7579    1.2760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8802    1.7588   -1.2755 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 17  1  0  0  0  0
  2 14  1  0  0  0  0
  2 18  1  0  0  0  0
  3 17  2  0  0  0  0
  4 18  2  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7 11  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 12  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 13  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 14  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 15  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 16  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
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 16 45  1  0  0  0  0
 16 46  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 20  2  0  0  0  0
 19 47  1  0  0  0  0
 20 48  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5271574

>  <PUBCHEM_CONFORMER_RMSD>
1.2

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.43
13 0.28
14 0.28
17 0.71
18 0.71
19 -0.14
2 -0.43
20 -0.14
3 -0.57
4 -0.57
47 0.15
48 0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
14

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 15 hydrophobe
1 16 hydrophobe
1 3 acceptor
1 4 acceptor
4 5 7 9 11 hydrophobe
4 6 8 10 12 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
20

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <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>
1

>  <PUBCHEM_CONFORMER_ID>
0050701600000004

>  <PUBCHEM_MMFF94_ENERGY>
14.3691

>  <PUBCHEM_FEATURE_SELFOVERLAP>
30.449

>  <PUBCHEM_SHAPE_FINGERPRINT>
10571361 74 18339920519161102447
10622 236 18410568505026882863
11796584 16 18272379619999874061
11809386 21 18343024428444326409
12174731 88 18339918225817189383
12596602 18 18060140912714014120
12839892 36 17988365883793391463
13885169 86 8718284454846557535
14251751 18 18272929414541814402
15163728 17 12324508819427107993
15728490 83 18263372537453412939
17857418 61 18410296903984546960
17959699 21 8934998153298809516
20028762 73 18339359661389445514
20645477 70 17749118764372716056
20775438 99 18113616824725293618
20843269 155 18343018938764517927
21315763 87 18266733594443966826
21585483 132 18261380148652202370
21728266 224 18343306985209937861
220451 1 18339098032781239980
2838139 119 12108335036564728069
316301 35 17843120565964153595
531348 171 18261392192541755509
7062679 13 18128539456555558869
96874 4 18410567388087758247

>  <PUBCHEM_SHAPE_MULTIPOLES>
388.11
17.92
4.97
1.44
0.03
6.11
0
22.61
-0.01
-0.01
0
0
-0.09
-5.75

>  <PUBCHEM_SHAPE_SELFOVERLAP>
729.849

>  <PUBCHEM_SHAPE_VOLUME>
240.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
