10364
 OpenBabel05082101303D

 25 25  0  0  0  0  0  0  0  0999 V2000
   -2.3506    1.8084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3367    0.4539    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8854    0.1112    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0619   -0.0544   -1.2605 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0621   -0.0544    1.2604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0714    1.1262    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4847   -1.2250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8294   -0.5312   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8050   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8726   -1.5462   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2778   -0.8934    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4431    1.5473    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0782   -1.1485   -1.3107 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0999    0.2953   -1.2733 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5710    0.3158   -2.1674 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5714    0.3158    2.1675 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1000    0.2953    1.2731 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0784   -1.1485    1.3107 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2301    2.1709    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2128   -2.0315    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1678   -2.5921   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7727   -0.5033    0.8961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7739   -0.5027   -0.8941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4228   -1.9795    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2531    1.4532   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 25  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2 12  1  0  0  0  0
  3  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6  9  1  0  0  0  0
  6 19  1  0  0  0  0
  7 10  2  0  0  0  0
  7 20  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 10 21  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
10364

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.53
10 -0.15
11 0.14
19 0.15
2 0.14
20 0.15
21 0.15
25 0.45
3 -0.14
6 -0.15
7 -0.15
8 -0.14
9 0.08

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <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>
9

>  <PUBCHEM_CONFORMER_ID>
0000287C00000002

>  <PUBCHEM_MMFF94_ENERGY>
27.067

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18342169007411564185
11206711 2 18409444795716541077
12032990 46 18267313203953335007
12716758 59 18271812276420989702
12932764 1 17632295679110655574
13380535 21 18196949772570601163
13380535 76 18265605490670040399
14325111 11 18410855438838110528
14993402 34 17895199934397890278
15219456 202 17775283855173100884
15310529 11 16660638591779936134
15775835 57 18113904827550789084
16945 1 18410574023964607239
20510252 161 18272653458482287953
20645464 45 17917419943603918602
20645476 183 17459197433209554486
20715346 28 17775001293306037180
20871998 184 18129101289242944679
21040471 1 18338798905556780480
21501502 16 18265899055600244927
22802520 49 17773608121852893244
23402539 116 18270381893376688983
23402655 69 18268129987196533205
23463225 33 18187921734060914514
23552423 10 18115309951681757058
23559900 14 18200601285895718022
2748010 2 18267590100346929471
3248919 1 17458345243036099514
369184 2 15554451811758199466
5084963 1 18130798874976588874
53812653 166 18272363140363002593
6333449 129 18343578521368321637
77492 1 17676206870825910532
8030462 33 17967535700751398402

>  <PUBCHEM_SHAPE_MULTIPOLES>
220.51
4.91
1.48
0.9
0.81
0.17
0
-0.15
0
-0.99
0
0.91
-0.05
0

>  <PUBCHEM_SHAPE_SELFOVERLAP>
450.756

>  <PUBCHEM_SHAPE_VOLUME>
130.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
