17198
 OpenBabel05082101303D

 26 26  0  0  0  0  0  0  0  0999 V2000
    1.3387   -2.4012    0.4392 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5521    2.3038   -0.4275 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8352   -0.1082    0.0233 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3733    0.9695   -0.7445 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3139    0.0703   -0.0277 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7225   -1.2065    0.2176 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8300    1.1671   -0.2206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5634    1.2271   -0.2380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6710   -1.1465    0.2001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4731   -0.0497    0.0072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7670    0.1329   -0.0462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5886   -0.8348    0.7983 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6358   -3.1992   -0.7049 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8898    3.0754    0.7235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0539    2.1818   -0.4134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2374   -2.0614    0.3542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0630   -1.0855    1.7238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7956   -1.7392    0.2212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5315   -0.3540    1.0760 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1864    0.7749   -0.1838 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3090   -2.6656   -1.3833 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7154   -3.4754   -1.2290 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1327   -4.1123   -0.3659 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4704    2.4797    1.4349 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9842    3.4572    1.2055 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4982    3.9245    0.4002 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 13  1  0  0  0  0
  2  7  1  0  0  0  0
  2 14  1  0  0  0  0
  3 10  1  0  0  0  0
  3 20  1  0  0  0  0
  4 11  2  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  2  0  0  0  0
  8 15  1  0  0  0  0
  9 16  1  0  0  0  0
 11 12  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  0  0  0  0
 12 19  1  0  0  0  0
 13 21  1  0  0  0  0
 13 22  1  0  0  0  0
 13 23  1  0  0  0  0
 14 24  1  0  0  0  0
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
17198

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
7
6
3
4
8
5
1
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.36
10 0.08
11 0.42
12 0.06
13 0.28
14 0.28
15 0.15
16 0.15
2 -0.36
20 0.45
3 -0.53
4 -0.57
5 0.09
6 0.08
7 0.08
8 -0.15
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 acceptor
1 3 donor
1 4 acceptor
6 5 6 7 8 9 10 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <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>
7

>  <PUBCHEM_CONFORMER_ID>
0000432E00000003

>  <PUBCHEM_MMFF94_ENERGY>
58.2486

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.373

>  <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18338801220470352159
116883 192 17406268833101659391
12423570 1 10647049873456064454
13140716 1 18265897041128422419
13380535 76 17979914140011724360
14648413 74 18335135367563263385
14817 1 12932966772583585892
15490181 7 18193837265252544855
16945 1 18412263926054727567
17990270 104 18336264548725003803
18186145 218 18200041788009572165
193761 8 17833833046810048106
20511035 2 17970635314261400410
20588541 1 18334017159636853734
20645477 70 18409161134986767319
20711985 344 17330273866502933539
20871998 184 17327748803563036841
20871998 22 18123754149306390514
21524375 3 18049159161656729288
2334 1 17977385258714149589
23419403 2 17319248148841451228
23530152 11 18122913293478010583
23557571 272 17693095167729234782
241688 4 17833552297360869082
2748010 2 18119536684689426500
3071541 250 18194697972482888894
458136 41 18120684527869144505
7364860 26 18412545405215642211
81228 2 17401203370126539714

>  <PUBCHEM_SHAPE_MULTIPOLES>
264.64
4.44
3.28
0.78
4.17
0.84
0.02
-0.78
0.3
-3.32
-0.07
0.14
-0.02
0.66

>  <PUBCHEM_SHAPE_SELFOVERLAP>
548.375

>  <PUBCHEM_SHAPE_VOLUME>
153.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
