78653
 OpenBabel05082101303D

 43 43  0  0  0  0  0  0  0  0999 V2000
    2.1040    0.0818   -0.0609 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7068    1.7378    0.0983 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7313    0.6466   -0.0749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5934    1.8258    0.8921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1915   -0.6187    0.6521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1204    3.1245    0.2261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2525   -1.8511   -0.2566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8543    3.0178   -0.6319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9215   -2.2861   -0.8855 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3450    2.4205    0.1058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8456   -2.6532    0.1445 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5324    2.2260   -0.8342 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4043   -3.1571   -0.5228 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5879    1.3487   -0.2081 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1675   -2.0864    0.9882 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6756   -2.8998   -0.1764 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9869   -0.8770    0.5441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7682    0.4551   -0.5546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4453    0.8986   -0.8677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9016    1.5596    1.7003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5615    2.0166    1.3720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1927   -0.4452    1.0662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5379   -0.8197    1.5084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9579    3.8747    1.0099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9297    3.5106   -0.4061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9709   -1.6609   -1.0638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6571   -2.6890    0.3247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5917    4.0203   -0.9921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0749    2.4228   -1.5263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5469   -1.5058   -1.5582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1240   -3.1586   -1.5210 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0731    1.4588    0.5521 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6359    3.0733    0.9379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2301   -3.4423    0.8011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6268   -1.7805    0.7653 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9819    3.1935   -1.0844 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2296    1.7603   -1.7794 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2541   -3.8158   -1.3770 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3408   -1.7553    1.6238 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8011   -2.7366    1.6031 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4548   -3.3605   -0.7820 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4681   -0.4308    1.4223 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7576   -1.1597   -0.1820 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 17  1  0  0  0  0
  2 14  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 18  1  0  0  0  0
  3 19  1  0  0  0  0
  4  6  1  0  0  0  0
  4 20  1  0  0  0  0
  4 21  1  0  0  0  0
  5  7  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6  8  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7  9  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 10  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 11  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 12  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 13  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 14  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 16  2  3  0  0  0
 13 38  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 41  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
78653

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.43
11 0.14
12 0.06
13 -0.29
14 0.66
15 0.14
16 -0.29
17 0.28
2 -0.57
38 0.15
41 0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
1
1 2 acceptor

>  <PUBCHEM_HEAVY_ATOM_COUNT>
17

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
0001333D00000001

>  <PUBCHEM_MMFF94_ENERGY>
10.2249

>  <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

>  <PUBCHEM_SHAPE_FINGERPRINT>
10616163 171 18409733923929450857
1100329 8 17690280834198870039
12038231 1 18266178327247936375
12156800 1 12954804671334035087
12539773 59 17559126586470959027
12553582 1 18194403514031045297
12838862 33 18123450929226621909
13122387 1 18194402182422131615
13402501 40 16825308810566503647
14081887 123 18128239280822289168
14114207 22 15603898112564632787
1420 336 18192713345499621211
14251705 54 17689161110281036321
14251757 17 17628670512280933302
14251757 5 17760111883353300340
14765038 42 17766306505535580921
14931854 50 17473544032616165975
15006816 218 17258496643803965173
15635459 17 16825025140856366389
19591789 44 18410297974169700228
19734167 9 17840278065907134826
19930381 70 17761774366087904803
20621476 13 16968008944405078757
20621476 7 18338808831632377275
20645477 70 17901103018938677901
21141583 151 17693105466654225684
22113638 7 17979065312666098831
238 59 16173947092943750237
3524813 1 17479721733281486235
44154327 71 18411425050518156971
5282274 181 18051699845234101233
58250162 1 17835507589923201080
59345606 82 17474387976699987275

>  <PUBCHEM_SHAPE_MULTIPOLES>
338.11
5.7
5.26
0.9
0.03
0.28
-0.03
-0.54
-1.18
-0.15
1.02
-0.06
0.08
-0.4

>  <PUBCHEM_SHAPE_SELFOVERLAP>
642.185

>  <PUBCHEM_SHAPE_VOLUME>
205.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
