12531
 OpenBabel05082101303D

 50 49  0  0  0  0  0  0  0  0999 V2000
    5.2418   -0.4105    0.3163 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4853   -1.2877   -1.4219 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3287    0.3387    0.9931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2960   -0.5559    0.2101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3805    1.1411    0.0984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2523   -1.4037    1.0566 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5449    2.0332    0.9291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1525   -2.3186    0.2230 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5256    2.8504    0.0810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1033   -1.5528   -0.7035 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5070    1.9850   -0.7154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0195   -0.5325   -0.0191 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    1.1445    0.1706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9830    0.1642   -0.9807 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4651    0.3439   -0.6056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8627    1.1699   -0.2541 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2243   -1.1885   -0.2306 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9565   -1.9209    0.8527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7400   -0.2865    1.6758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9108    1.0277    1.6173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8770    0.0904   -0.4578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7110   -1.2244   -0.4344 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2034    0.4355   -0.5015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9611    1.7585   -0.5971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6538   -2.0356    1.7251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8491   -0.7578    1.7094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0711    2.7373    1.5032 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0845    1.4337    1.6701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5369   -3.0002   -0.3758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7447   -2.9421    0.9037 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0868    3.5260    0.7378 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9626    3.4832   -0.6157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7305   -2.2909   -1.2202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5282   -1.0516   -1.4909 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1270    2.6551   -1.3246 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9753    1.3413   -1.4238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5924   -1.0382    0.7678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4130    0.2369    0.4717 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9433    1.7913    0.8924 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8407    0.4405    0.7714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4164    0.6794   -1.7648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6173   -0.5810   -1.4743 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9652   -0.3359   -1.3054 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1180    1.0223   -1.1671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4643    0.6794    0.5177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2581    1.9476    0.2234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5448    1.6552   -0.9592 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4253   -1.2048    1.5323 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7388   -2.5416    0.4064 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2639   -2.5698    1.3945 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 17  1  0  0  0  0
  2 17  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 19  1  0  0  0  0
  3 20  1  0  0  0  0
  4  6  1  0  0  0  0
  4 21  1  0  0  0  0
  4 22  1  0  0  0  0
  5  7  1  0  0  0  0
  5 23  1  0  0  0  0
  5 24  1  0  0  0  0
  6  8  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7  9  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 10  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 11  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 12  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 13  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 14  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 15  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 16  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 15 44  1  0  0  0  0
 16 45  1  0  0  0  0
 16 46  1  0  0  0  0
 16 47  1  0  0  0  0
 17 18  1  0  0  0  0
 18 48  1  0  0  0  0
 18 49  1  0  0  0  0
 18 50  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
12531

>  <PUBCHEM_CONFORMER_RMSD>
1.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
51
10
52
33
6
37
36
18
43
34
11
14
7
32
12
28
27
8
44
39
22
15
13
38
25
41
47
40
48
56
54
21
20
49
16
35
42
31
26
4
3
53
19
9
23
29
55
5
45
50
46
30
17
24
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
15 0.28
17 0.66
18 0.06
2 -0.57

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
14

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 16 hydrophobe
1 2 acceptor

>  <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>
000030F30000000A

>  <PUBCHEM_MMFF94_ENERGY>
4.2664

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
10 15 11887949960806208622
10753850 27 18407755928950551960
11724838 91 10735872876507589313
11796584 16 17968655046501302714
11858739 19 18341895229000559992
12596602 18 8141820395138325511
13177829 20 12103843466708048471
13885169 86 10015568529061077386
14168556 18 9367047970747823157
14251732 16 9727639410383472517
14251752 14 18260827086060544685
14251764 75 9295285037309992514
14461889 52 11024106559752782701
15052358 14 18260266365158454211
15183329 4 18334009489284147105
15188451 53 17846499210461416330
15475509 8 17458344147956946725
15728490 51 8574418830356784705
16126227 98 8358242744885213542
20567600 234 12967127233211960064
21279426 13 18334573585867151539
21315764 119 17458346342326544830
21365058 27 14418135106701966097
22224240 67 11167938065359965605
23272321 79 8790891774300766585
23559900 14 18267579281635878689
3004659 81 18259983795091501688
3014063 24 17917712405107251958
3246875 12 9583515421587499757
328311 84 18187651340753864507
32948 21 18263644121003875937
444769 64 18410582765003686033
5207 123 18409731785246740508
531348 171 18271524312703964447
559249 180 18342178847772509025
57307002 182 14836111192131065850
57583515 39 18409451414392941208
59682541 35 9151165472820562125

>  <PUBCHEM_SHAPE_MULTIPOLES>
358.69
22.68
2.74
1.05
3.55
0.63
0.04
-10.84
5.27
-1.53
-0.23
-0.29
-0.13
0.15

>  <PUBCHEM_SHAPE_SELFOVERLAP>
652.232

>  <PUBCHEM_SHAPE_VOLUME>
228.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
