12530
 OpenBabel05082101303D

 41 40  0  0  0  0  0  0  0  0999 V2000
   -4.0897   -2.5827    0.4618 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4629   -1.6596   -0.8337 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9972    2.2944   -0.3324 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5208    1.0102    0.3153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3330    2.0504   -1.0484 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8698    1.2421    1.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4484    1.5704   -0.1153 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4061   -0.0505    1.6182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7721    1.3021   -0.8356 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5950   -1.1800    0.6009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8677    0.8952    0.1562 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5850   -0.8964   -0.5313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5012   -0.3589    0.9498 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7745   -2.0683   -1.4815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2733   -1.5684    0.0759 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8694    3.0721    0.4298 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7287    2.6690   -1.0582 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8231    0.6372    1.0712 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6034    0.2504   -0.4677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1859    1.3156   -1.8497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6464    2.9837   -1.5317 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7532    1.9905    1.7935 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5933    1.6529    0.2873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1236    0.6435    0.3602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6008    2.3116    0.6786 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3652    0.1615    2.1058 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7217   -0.3914    2.4046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0945    2.2246   -1.3351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6438    0.5647   -1.6326 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9614   -2.0548    1.1551 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6313   -1.4926    0.1845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7953    0.7190   -0.4017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0624    1.7192    0.8528 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5571   -0.6243   -0.1035 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2427   -0.0374   -1.1185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3344   -0.5719    1.6322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6270   -0.2203    1.5926 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8275   -2.3412   -1.9578 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1562   -2.9449   -0.9487 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4899   -1.8091   -2.2681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9541   -3.3879   -0.0818 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 41  1  0  0  0  0
  2 15  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 16  1  0  0  0  0
  3 17  1  0  0  0  0
  4  6  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5  7  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6  8  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7  9  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 10  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 11  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 12  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 13  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 14  1  0  0  0  0
 12 34  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
M  END
>  <PUBCHEM_COMPOUND_CID>
12530

>  <PUBCHEM_CONFORMER_RMSD>
1.2

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
61
31
34
27
32
47
28
58
24
7
36
5
14
33
49
35
50
60
21
3
20
52
43
13
11
15
12
2
59
41
16
40
56
9
39
23
29
4
6
8
22
26
57
37
55
18
10
19
54
25
44
38
30
17
42
53
51
45
48
46

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.65
13 0.06
15 0.66
2 -0.57
41 0.5

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 14 hydrophobe
1 2 acceptor
3 1 2 15 anion

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <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>
000030F20000001F

>  <PUBCHEM_MMFF94_ENERGY>
5.5943

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.354

>  <PUBCHEM_SHAPE_FINGERPRINT>
10042902 136 18337117855452364366
10968037 57 18411705408908696907
11370993 144 17774720874696245856
11552529 35 17058640983323278263
117890 22 18343018887166524334
12006461 19 18411979174002535704
12596599 1 18411417289216542856
12596602 18 14044870687148329262
12841375 7 18186800296371963060
13255334 9 18410292523365773002
13533116 47 18129093597520603937
13911882 115 18271802441642103936
14100547 121 17489018378988219887
14251710 61 18410856581251776178
14251731 5 18410015472015460115
14251740 57 18196097874292671851
14251751 18 18264485084433311538
14251757 5 18187379726473906674
14252887 29 17916852536002224744
14429115 67 17986102135950894695
14617045 38 18262806142360440235
15537594 2 17895481327691042803
17834074 16 18341326704553985392
18186145 218 8069464902095237952
18915474 69 18114187419440367580
19782 4 8862648097905442532
20291156 8 18261107508506751137
20403669 9 18409724062842846719
20621476 21 18059022666475926790
20621476 51 17915731175359122487
20765182 20 17202500913214451006
23590187 39 18272089349420108468
5352402 22 17775002350131671308

>  <PUBCHEM_SHAPE_MULTIPOLES>
296.95
10.58
2.86
1.3
4.03
0.6
-0.05
7.41
0.21
-1.14
0.64
1.19
0.13
1.63

>  <PUBCHEM_SHAPE_SELFOVERLAP>
542.235

>  <PUBCHEM_SHAPE_VOLUME>
188.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
