4120025
 OpenBabel05082101313D

 28 28  0  0  1  0  0  0  0  0999 V2000
    1.0446    1.8098   -0.4182 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.1192   -0.6738    0.2206 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2903    0.7386    0.1685 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4982    0.8593   -0.7500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6962    0.0015   -0.3071 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2324    0.4523   -0.3506 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3813   -0.7743   -0.0649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3415   -1.4821   -0.1967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2287    0.5072    1.0357 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2477    0.6916    0.7545 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0296   -2.1301   -0.0919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5367    1.0696    1.1817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8209    1.9070   -0.8164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2249    0.5516   -1.7692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4849    0.1173   -1.0609 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7247    0.3389   -1.3207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8657   -1.7523    0.7507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7453   -1.8292   -1.0469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2717   -2.0645   -0.2203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5308    0.3276    1.8593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1636   -0.0066    1.2865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4440    1.5801    0.9946 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7964    1.6269    0.5992 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7777    0.7230    1.7445 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9853   -0.1183    0.7786 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6654   -2.2473    0.7892 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6398   -2.2264   -0.9936 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2699   -2.9166   -0.0897 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  1  0  0  0  0
  3 12  1  1  0  0  0
  4  5  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 15  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 16  1  6  0  0  0
  7 11  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
4120025

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
3
1
2
4

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
1 -0.46
11 0.06
2 -0.7
3 0.48
6 0.29
7 0.33

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.6

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

>  <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>
003EDDD900000002

>  <PUBCHEM_MMFF94_ENERGY>
22.7629

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18334850645543869056
11132069 177 18336254730403274440
12251169 10 18412552028551149905
12382932 28 18341893000065403881
12696612 119 18334861644554181148
12897270 3 18335979856564334181
12932764 1 18410015394632065951
13380535 21 18339092543886401607
14144814 61 18413390917136490553
14325111 11 18338514252409999724
15775835 57 18273218611896090145
161256 15 18266179431381468806
16945 1 18408323302045295221
17844478 74 17822304456960557229
20201158 50 18334852835697465743
20279233 1 18187641393008070591
20645477 70 18267294353347011687
21061003 4 18411131450622098200
21501502 16 18118127098013857669
23380061 330 18339070618215226284
23552423 10 18335986445112796415
2748010 2 18119240667027506260
29004967 10 18334858298774637904
3248919 1 18342172293325276605
5084963 1 18189607422608990101
57812782 119 12901544675966406033
7364860 26 18201438026406767982

>  <PUBCHEM_SHAPE_MULTIPOLES>
225.24
5.04
1.87
0.87
1.26
0.59
0.09
0.09
1.05
-0.8
-0.21
0.2
-0.17
-0.06

>  <PUBCHEM_SHAPE_SELFOVERLAP>
423.811

>  <PUBCHEM_SHAPE_VOLUME>
142.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
