667476
 OpenBabel05082101313D

 38 39  0  0  0  0  0  0  0  0999 V2000
    3.8197    2.9642   -0.3969 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8196    2.9643    0.3970 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7008   -1.6519    0.2184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7007   -1.6518   -0.2185 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5252   -0.4309    0.0552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5251   -0.4310   -0.0553 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2988   -2.7095    0.8081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2992   -2.7092   -0.8082 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2669   -0.2730   -1.0990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2668   -0.2729    1.0990 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5287    0.5138    1.0627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5286    0.5139   -1.0627 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0431    0.8759   -1.2519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0431    0.8759    1.2519 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3049    1.6627    0.9097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3048    1.6627   -0.9097 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0621    1.8437   -0.2476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0621    1.8438    0.2476 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7035   -2.7956    1.3193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7039   -2.7951   -1.3194 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7191   -3.6173    0.9696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7197   -3.6172   -0.9697 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2590   -1.0197   -1.8882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2588   -1.0196    1.8883 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9464    0.3835    1.9707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9462    0.3837   -1.9707 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6283    1.0052   -2.1584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6283    1.0051    2.1585 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3160    2.4127    1.6958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3159    2.4127   -1.6958 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6868   -3.0123    2.3924 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2213   -3.6200    0.8182 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3028   -1.8948    1.1740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2219   -3.6193   -0.8183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3030   -1.8940   -1.1741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6872   -3.0118   -2.3924 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2763    2.9240   -1.2549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2761    2.9240    1.2550 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 37  1  0  0  0  0
  2 18  1  0  0  0  0
  2 38  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  2  0  0  0  0
  4  6  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  5 11  1  0  0  0  0
  6 10  2  0  0  0  0
  6 12  1  0  0  0  0
  7 19  1  0  0  0  0
  7 21  1  0  0  0  0
  8 20  1  0  0  0  0
  8 22  1  0  0  0  0
  9 13  1  0  0  0  0
  9 23  1  0  0  0  0
 10 14  1  0  0  0  0
 10 24  1  0  0  0  0
 11 15  2  0  0  0  0
 11 25  1  0  0  0  0
 12 16  2  0  0  0  0
 12 26  1  0  0  0  0
 13 17  2  0  0  0  0
 13 27  1  0  0  0  0
 14 18  2  0  0  0  0
 14 28  1  0  0  0  0
 15 17  1  0  0  0  0
 15 29  1  0  0  0  0
 16 18  1  0  0  0  0
 16 30  1  0  0  0  0
 19 31  1  0  0  0  0
 19 32  1  0  0  0  0
 19 33  1  0  0  0  0
 20 34  1  0  0  0  0
 20 35  1  0  0  0  0
 20 36  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
667476

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 -0.53
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 0.08
18 0.08
19 0.14
2 -0.53
20 0.14
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.03
30 0.15
37 0.45
38 0.45
4 -0.03
5 0.03
6 0.03
7 -0.29
8 -0.29
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 donor
1 19 hydrophobe
1 2 donor
1 20 hydrophobe
6 5 9 11 13 15 17 rings
6 6 10 12 14 16 18 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
20

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <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>
3

>  <PUBCHEM_CONFORMER_ID>
000A2F5400000002

>  <PUBCHEM_MMFF94_ENERGY>
64.6274

>  <PUBCHEM_FEATURE_SELFOVERLAP>
30.447

>  <PUBCHEM_SHAPE_FINGERPRINT>
10006869 2 18410576223605567803
10165383 225 18265640756135383140
10498660 4 18265890448564814453
10871710 139 18120098539769494709
12173636 292 18343023306883297685
12403259 327 17245001328542408331
12633257 1 17757286889951951769
12788726 201 18049998097586917337
128993 33 18410583885051425697
13132413 78 18193545689224988538
13134695 92 17684356261658164702
13140716 1 18336261219935445539
13294875 104 18342449314753347472
133893 2 17604968408809313122
13583140 156 17678735627648691819
14142880 1 18263641934527782565
14386348 128 18410867559051352929
14955137 171 18121226381081092218
15238133 3 17543644032105867673
15490181 7 18410862070083122663
17134986 127 18340493253059709509
18785283 64 18120386366971142161
18981168 100 18411410713500221169
20510252 161 17977381960379700338
20600515 1 17913193270831448954
20671657 1 18337106757235427820
20739085 24 17333944053485743907
21501502 16 18410846668335888334
21524375 3 18410866459539738155
21731516 1 9439123203514698676
23175994 123 17686341971046985691
23402539 116 17691678305199400270
23419403 2 16753048068871033330
23557571 272 17910396422065558286
23558518 356 18264495151155716718
23559900 14 17241623723295277667
238 59 17975673031811592117
283562 15 18049436242824133538
350125 39 18410290311220615459
469060 322 17971757932992674819
495365 180 18196641896604657961
5252454 2 18410864256221898564
5939293 188 17977387135657114416
6442390 28 18191892186328451051
6992083 37 17979048523528851018
7097593 13 18043804282363857315
74978 22 18271237231686948398
7808743 9 18267311000445630392
7832392 63 18339635629964530802
81228 2 17907583879742875474

>  <PUBCHEM_SHAPE_MULTIPOLES>
399.85
6.13
3.85
1.36
0
0.89
0
-4.35
0
0
0
0
0.27
-1.69

>  <PUBCHEM_SHAPE_SELFOVERLAP>
858.474

>  <PUBCHEM_SHAPE_VOLUME>
222.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
