5365872
 OpenBabel05082101313D

 55 54  0  0  1  0  0  0  0  0999 V2000
   -5.2706    1.0862    0.2184 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8961    1.4719    0.1528 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0344    0.2121   -0.0896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1455   -0.8465    1.0186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1022   -3.3753    0.8772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9466   -2.1508    1.1550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2231   -2.0045    0.7484 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6113   -3.3481   -0.4833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5303    2.0997    1.5036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6831    2.5011   -0.9374 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6865   -1.2684   -1.5308 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6195   -2.2376   -0.5969 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6865   -0.1311   -1.5295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2871   -1.0775    1.9808 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6622   -0.1355   -0.3449 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6577   -1.2244   -2.6328 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6356    1.0090   -0.3774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3572    2.5934   -2.0905 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8893    1.9175    0.5834 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1465    1.8680    1.8923 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8809    3.0410    0.4827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3416   -0.2541   -1.0365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9834    0.5076   -0.2125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9415   -0.4334    2.0095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1688   -1.2377    1.0648 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6258   -3.5170    1.6864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7471   -4.2638    0.9065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6577   -2.8058    0.1524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1455   -3.3102   -1.2722 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1437   -4.2985   -0.6137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8561    1.4883    2.3516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4536    2.2822    1.5927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0444    3.0610    1.6322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8569    3.1963   -0.7950 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3648   -2.2654    0.1939 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2573   -0.1692   -2.4662 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1322    0.8166   -1.5280 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7138   -0.8524    1.6023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8231   -0.1258    1.9925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1836   -1.4191    3.0163 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2603   -1.0561   -0.3753 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1043   -0.1587    0.5949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4161    0.5817    1.0360 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3919   -2.2179   -3.0048 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0504   -0.6778   -3.4977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2446   -0.7068   -2.2916 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2099    1.0882   -1.2999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1689    1.9159   -2.3303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0984    3.3544   -2.8186 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1010    2.8649    2.3459 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6601    1.2050    2.5956 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1068    1.5473    1.7845 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4130    3.0223   -0.4742 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6263    2.9646    1.2809 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3751    4.0084    0.5647 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 43  1  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3  4  1  0  0  0  0
  3 22  1  0  0  0  0
  3 23  1  0  0  0  0
  4  7  1  0  0  0  0
  4 24  1  0  0  0  0
  4 25  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 26  1  0  0  0  0
  5 27  1  0  0  0  0
  6  7  2  0  0  0  0
  6 14  1  0  0  0  0
  7 28  1  0  0  0  0
  8 12  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 18  2  0  0  0  0
 10 34  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 11 16  1  0  0  0  0
 12 35  1  0  0  0  0
 13 15  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 17  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  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  2  0  0  0  0
 17 47  1  0  0  0  0
 18 48  1  0  0  0  0
 18 49  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 50  1  0  0  0  0
 20 51  1  0  0  0  0
 20 52  1  0  0  0  0
 21 53  1  0  0  0  0
 21 54  1  0  0  0  0
 21 55  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5365872

>  <PUBCHEM_CONFORMER_RMSD>
1.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
98
75
100
51
18
70
28
87
101
25
91
6
23
39
13
29
49
48
57
105
11
33
32
31
17
84
86
10
41
59
53
56
99
94
89
63
95
79
73
52
69
97
21
9
88
58
77
90
3
62
85
40
45
104
42
74
7
67
76
81
93
24
14
71
35
55
12
80
38
36
68
82
65
26
22
102
16
72
50
103
61
44
64
27
66
15
2
5
37
8
83
20
78
92
60
96
19
30
34
54
4
46
47
43

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.68
10 -0.29
11 -0.28
12 -0.29
13 0.14
14 0.14
15 0.14
16 0.14
17 -0.29
18 -0.3
19 -0.28
2 0.42
20 0.14
21 0.14
28 0.15
34 0.15
35 0.15
4 0.14
43 0.4
47 0.15
48 0.15
49 0.15
5 0.14
6 -0.28
7 -0.29
8 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 1 donor
1 14 hydrophobe
1 16 hydrophobe
1 18 hydrophobe
3 19 20 21 hydrophobe
4 11 13 15 17 hydrophobe
4 5 6 8 12 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
21

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
0051E0700000004B

>  <PUBCHEM_MMFF94_ENERGY>
32.1775

>  <PUBCHEM_FEATURE_SELFOVERLAP>
40.62

>  <PUBCHEM_SHAPE_FINGERPRINT>
10577160 103 12462994598764392090
11725454 13 18201722872764124598
11954058 11 8430014465841871905
12422481 6 16371836358070886604
12596602 18 16662334137916104096
12633257 1 17530966933905231356
12769317 202 18271239422415441264
13103583 49 14779553369937847116
13965767 371 17314223363227454295
14251764 30 9871465452175707260
14251764 38 18272094851194282064
14347329 18 18189641447988769156
14932701 244 18199175369105702279
14951699 99 18116156752520283236
15163728 17 18341898493381492314
19752476 56 18056491546983191715
20567600 299 17324361814324152655
21304303 282 18190161538274360183
21401589 2 18410858788854533993
23379529 103 9367351435740538540
238 59 17275110518155529794
2838139 119 18272369746059386708
312425 83 17273424863540229997
3459 39 17967817119677458492
57124632 79 18042970873961041858
9981440 41 18260835924908782843

>  <PUBCHEM_SHAPE_MULTIPOLES>
426.3
11.67
4.43
2.15
5.81
0.9
0.66
-15.82
-1.05
-0.03
-0.26
-0.23
-0.08
3.1

>  <PUBCHEM_SHAPE_SELFOVERLAP>
809.043

>  <PUBCHEM_SHAPE_VOLUME>
263.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
