5463906
 OpenBabel05082101313D

 42 41  0  0  0  0  0  0  0  0999 V2000
   -2.6756   -0.2433   -0.3878 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8521   -2.0968    0.3325 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3814   -0.8384   -0.9747 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4343   -1.5121    0.0219 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4219    0.6867   -0.8414 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9846   -1.0732   -0.2121 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8119    1.1649    0.5576 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9839   -1.7423    0.7360 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8507    2.6838    0.6333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4265   -1.2567    0.5541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5781    1.8502   -1.1471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7245    2.6423   -0.1608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9011    0.4592   -0.6202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4514   -2.0688    0.2624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4499    2.8550    1.1582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8095   -1.5105    0.0884 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3914   -1.2377   -0.8213 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0923   -1.1020   -1.9993 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7359   -1.3197    1.0563 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5020   -2.5981   -0.1187 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4601    1.1222   -1.1343 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1543    1.0694   -1.5639 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7000   -1.2909   -1.2496 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8973    0.0113   -0.0809 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7934    0.7610    0.8305 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0925    0.8142    1.3040 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2797   -1.5373    1.7724 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0377   -2.8302    0.6051 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1323    3.0060    1.6407 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5821    3.0930   -0.0709 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8712    3.1135    0.4004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5671   -0.1865    0.6824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0191    1.7610   -2.0863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5071    2.3886   -1.3661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7628    2.1490    0.0176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4996    3.6204   -0.6023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4790   -0.0816   -1.3791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4956    0.4985    0.2984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3377   -3.1439    0.1884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5398    1.9259    1.7284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8884    3.5605    1.7797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4507    3.2698    1.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 16  1  0  0  0  0
  2 16  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4  6  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5  7  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 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7  9  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 10  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 14  2  0  0  0  0
 10 32  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 15  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 16  1  0  0  0  0
 14 39  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5463906

>  <PUBCHEM_CONFORMER_RMSD>
1.2

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.43
10 -0.29
13 0.28
14 -0.14
16 0.71
2 -0.57
32 0.15
39 0.15
8 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 15 hydrophobe
1 2 acceptor
1 9 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <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>
00535F6200000029

>  <PUBCHEM_MMFF94_ENERGY>
10.148

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18335414647347442589
10968037 57 9439403562031956317
12596602 18 16444183308677684744
14123250 116 18199754630896689337
14123260 362 18261400987980208263
14187579 7 18060133241122078344
14251757 17 18273210932764013104
14251764 38 18412545435840290648
14251764 75 17693945090196984889
14848178 96 18408319961067348852
17834072 32 18266180534935161441
20398071 114 18337099064944564020
20645477 56 18336273353350165647
21095088 737 18412541007433291161
21315763 129 18339076094852527002
21388113 180 17700674423702749640
22182937 141 18337962203210052929
235170 7 17489595579705867478
23557571 272 18337121141245043375
23559900 14 18269833113111720778
23590187 138 18194969543602631513
312425 83 17632016351728389348
341906 21 18187358861712154088
5104073 3 18186801353181955018
8199 26 18263363603319315847

>  <PUBCHEM_SHAPE_MULTIPOLES>
317.53
11.96
3.6
1.03
8.51
2.01
-0.05
6.8
-1.11
-1.76
0.92
-0.05
0.37
0.82

>  <PUBCHEM_SHAPE_SELFOVERLAP>
586.538

>  <PUBCHEM_SHAPE_VOLUME>
199.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
