5284499
 OpenBabel05082101313D

 55 54  0  0  0  0  0  0  0  0999 V2000
   -4.2527   -2.5246    0.2733 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1925    1.8909    0.9377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4433    2.6318   -0.3787 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6002   -2.0210    0.5681 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2852   -2.7746    0.3592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4304    1.8215    1.8390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1798    2.7721   -1.2364 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4303   -0.7155    1.3546 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2541   -1.9937   -0.4634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6310    1.0664    1.2612 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7540    0.0042    1.6285 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4774    1.4512   -1.6487 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7156   -1.5445   -1.8536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3492   -0.4196    1.0235 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4733    0.4539    0.3542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4126    0.5963   -2.5036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3103   -0.7378   -2.5978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5631   -1.1520    0.4645 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7748    1.1953    0.6184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8289    0.8791    0.7512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3969    2.4077    1.4890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8271    3.6358   -0.1601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2176    2.1206   -0.9602 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0775   -1.8413   -0.3989 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2821   -2.6772    1.1240 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5011   -3.7223   -0.1490 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8481   -3.0310    1.3317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1424    1.3564    2.7900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7477    2.8435    2.0807 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7646   -0.0292    0.8315 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9539   -0.9397    2.3171 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5578    3.3693   -0.6853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4319    3.3498   -2.1350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0831   -1.1313    0.1180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6335   -2.6301   -0.5793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4639    1.1571    1.9700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9678    1.5384    0.3319 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4131   -0.6532    2.2085 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5516    0.8813    2.2553 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3713    1.6969   -2.2359 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8200    0.9268   -0.7596 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9563   -2.4294   -2.4561 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6490   -0.9758   -1.7914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0298   -0.8997    1.9565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5197   -0.5464    0.3194 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8082    1.1007   -0.2303 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7095   -0.4118   -0.2731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1685    1.0936   -3.1066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0009   -1.2756   -3.2414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4085   -1.0823    1.1566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8605   -0.7266   -0.4995 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4801    0.5623    1.1660 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5951    2.0995    1.2084 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2431    1.4914   -0.3255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0506   -2.9508   -0.0836 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 55  1  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  2 20  1  0  0  0  0
  2 21  1  0  0  0  0
  3  7  1  0  0  0  0
  3 22  1  0  0  0  0
  3 23  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4 24  1  0  0  0  0
  4 25  1  0  0  0  0
  5  9  1  0  0  0  0
  5 26  1  0  0  0  0
  5 27  1  0  0  0  0
  6 10  1  0  0  0  0
  6 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7 12  1  0  0  0  0
  7 32  1  0  0  0  0
  7 33  1  0  0  0  0
  8 11  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 13  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
 10 14  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 11 15  1  0  0  0  0
 11 38  1  0  0  0  0
 11 39  1  0  0  0  0
 12 16  1  0  0  0  0
 12 40  1  0  0  0  0
 12 41  1  0  0  0  0
 13 17  1  0  0  0  0
 13 42  1  0  0  0  0
 13 43  1  0  0  0  0
 14 18  1  0  0  0  0
 14 44  1  0  0  0  0
 14 45  1  0  0  0  0
 15 19  1  0  0  0  0
 15 46  1  0  0  0  0
 15 47  1  0  0  0  0
 16 17  2  0  0  0  0
 16 48  1  0  0  0  0
 17 49  1  0  0  0  0
 18 50  1  0  0  0  0
 18 51  1  0  0  0  0
 19 52  1  0  0  0  0
 19 53  1  0  0  0  0
 19 54  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5284499

>  <PUBCHEM_CONFORMER_RMSD>
1.4

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.68
12 0.14
13 0.14
16 -0.29
17 -0.29
18 0.28
48 0.15
49 0.15
55 0.4

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
15

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 1 donor
1 19 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
19

>  <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>
0050A2930000001F

>  <PUBCHEM_MMFF94_ENERGY>
4.2742

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
12400796 359 18342182146017313295
12403259 327 16820521549866494212
12633257 1 17839182905065444099
13083527 12 18187372059899150829
13828863 39 18131350795792156776
14123250 116 17630580454278506064
14251751 93 9439400233827901635
14251764 3 16343434971992901488
17834072 14 14273743945074794956
19777482 4 14419261985170007825
20465049 17 9583519815797888539
20600515 1 16153719699423131794
21421861 104 18120968168079104465
23419403 2 17241307200958411021
2637199 183 16056593210544964368
3459 110 18043520617396515034
3797600 57 17917431995213534232
445580 13 17603874441651630340
469060 322 18120062169954387256
6442390 28 18341899589062707078

>  <PUBCHEM_SHAPE_MULTIPOLES>
385.14
8.65
3.38
2.41
4.72
0.22
1.52
0.11
-6.11
-1.21
0.24
-0.3
-0.38
-0.19

>  <PUBCHEM_SHAPE_SELFOVERLAP>
699.004

>  <PUBCHEM_SHAPE_VOLUME>
245.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
