24120
 OpenBabel05082101303D

 24 24  0  0  0  0  0  0  0  0999 V2000
    1.4603    1.1757    0.2658 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2670    0.3288   -0.9532 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4632   -0.1183   -0.1358 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1739    0.7512    0.1337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9911    0.3018    1.1076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6169   -0.1037   -1.2445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6727    0.7366    1.2424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2983    0.3310   -1.1098 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2629   -0.9983    0.8231 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4262    0.2088   -0.0725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8727   -0.5828   -0.2799 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3248   -2.0308    0.2231 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9609   -0.7039    1.8337 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2635   -1.4353    0.9324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6412    0.2966    1.9786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9741   -0.4254   -2.2192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3105    1.0627    2.2135 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3469    0.3461   -1.9843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9613   -1.3383   -1.0680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2339   -1.0429    0.6462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5231    0.2616   -0.5289 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3650   -2.0464   -0.8704 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6148   -3.0276    0.5752 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2907   -1.8965    0.5461 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 10  1  0  0  0  0
  2 10  2  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  3 11  1  0  0  0  0
  4  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  7  1  0  0  0  0
  5 15  1  0  0  0  0
  6  8  2  0  0  0  0
  6 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
24120

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
8
14
4
11
9
10
18
15
5
7
17
16
3
6
2
12
13

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.23
10 0.66
11 0.14
15 0.15
16 0.15
17 0.15
18 0.15
2 -0.57
3 -0.14
4 0.08
5 -0.15
6 -0.15
7 -0.15
8 -0.15
9 0.06

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 12 hydrophobe
1 2 acceptor
6 3 4 5 6 7 8 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <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>
00005E380000000E

>  <PUBCHEM_MMFF94_ENERGY>
42.6054

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 16056875845152106969
11769659 78 18338223947323465303
12138202 97 16443347627931747811
12897270 3 16226051071982956744
12932764 1 18272081704088469965
15310529 11 18261385629098023541
15775835 57 18260829332122978590
16945 1 18341323457358249553
19422 9 17988938729710145414
20201158 50 17313103033914001418
20645477 70 18114171996144690347
21501502 16 17823695270044080868
22445834 79 18059855017503694907
22802520 49 16082213978570489571
23402539 116 15936678359021387078
23552423 10 17843950666751371353
23557571 272 15502961695066839800
2748010 2 14780691489448639925
29004967 10 18186801374440305064
3248919 1 17530683195079873968
369184 2 18342171146532208729
5084963 1 15410902854985497825

>  <PUBCHEM_SHAPE_MULTIPOLES>
235.22
4.98
1.29
1.22
1.18
0.55
-0.02
0.94
-0.53
-0.66
0.21
0.18
-0.12
-0.45

>  <PUBCHEM_SHAPE_SELFOVERLAP>
482.571

>  <PUBCHEM_SHAPE_VOLUME>
134.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
