104513
 OpenBabel05082101313D

 26 26  0  0  0  0  0  0  0  0999 V2000
   -1.0432    1.7203    0.1616 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1942   -0.6966   -0.1862 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6045   -0.1648   -0.2594 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6069    0.9938   -0.0628 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1656    0.5418   -0.0476 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4892   -1.2207    0.8431 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0333    0.3836   -0.2973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2093    0.4668    0.0599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5732   -0.7430   -0.1237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6487    0.7779    0.1694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2309   -2.0592   -0.2570 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4064   -0.6533   -1.2224 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7393    1.7211   -0.8744 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8282    1.5126    0.8792 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3373   -1.9139    0.7968 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4980   -0.7585    1.8364 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5939   -1.8394    0.7613 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1444    1.1235   -1.0971 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3002    0.8646    0.6499 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7546   -0.4189   -0.4852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8771    1.2273    1.1417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9576    1.4773   -0.6147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2659   -0.1205    0.0694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8209   -2.2889    0.6359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8953   -2.0728   -1.1268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4934   -2.8580   -0.3858 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  8  1  0  0  0  0
  2  5  2  0  0  0  0
  2  9  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3 12  1  0  0  0  0
  4  5  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  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
  9 11  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
104513

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
5
4
3
6

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.08
10 0.18
11 0.18
2 -0.57
4 0.18
5 0.2
8 -0.14
9 0.05

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
3 3 6 7 hydrophobe
5 1 2 5 8 9 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>
2

>  <PUBCHEM_CONFORMER_ID>
0001984100000005

>  <PUBCHEM_MMFF94_ENERGY>
11.6764

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 17561082492643720064
12932764 1 18113892762845112868
13024252 1 16153429450197656129
13380535 76 18271808982434534879
14144814 61 18410575041803239296
14325111 11 18337673014166272781
14993402 34 18410852144862016725
15279307 12 18334295349048323474
15310529 11 17240479165507247020
15669948 3 18413384345536074726
15775835 57 18334861601810009008
16945 1 18340199704882430801
20201158 50 18131917039768650894
20510252 161 18058453105876863665
20645476 183 17968678080226528415
20871998 184 18131073774495818639
23402539 116 18130499769787174733
23463225 33 18335700486190280514
23552423 10 18189897697915596621
23559900 14 18272932718189342068
2748010 2 18197771309498888365
3312278 4 18409732888984568978
369184 2 18408319973514101921
75552 356 18413390955421931069

>  <PUBCHEM_SHAPE_MULTIPOLES>
225.24
5.99
1.75
0.71
2.68
0.43
-0.06
-0.08
0.06
-0.97
-0.04
0.18
0.07
-0.48

>  <PUBCHEM_SHAPE_SELFOVERLAP>
434.74

>  <PUBCHEM_SHAPE_VOLUME>
140.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
