3024003
 OpenBabel05082101313D

 29 30  0  0  1  0  0  0  0  0999 V2000
   -1.2916    1.5794    0.5297 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3612   -1.0397   -0.1279 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6127   -0.7450    1.1800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6292    0.4406    1.1068 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9163    0.2621   -0.7100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8565    1.3508   -0.7604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5096   -1.7978   -1.1464 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7587    0.2063    0.5230 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4249    1.2428   -0.1316 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3641   -1.0450    0.6423 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6952    1.0282   -0.6665 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6344   -1.2596    0.1077 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2999   -0.2230   -0.5467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2113   -1.6917    0.1136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1580   -1.6545    1.5826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3848   -0.4615    1.9109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4296    0.7340    2.1467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7336    0.6038   -0.0617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3424    0.0975   -1.7059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0713    1.1152   -1.4856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3154    2.2906   -1.0848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6765   -1.2015   -1.5265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1022   -2.7138   -0.7058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1199   -2.0901   -2.0080 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9855    2.2316   -0.2269 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8873   -1.8697    1.1603 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151    1.8361   -1.1729 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1076   -2.2324    0.2045 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2897   -0.3897   -0.9615 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2  7  1  0  0  0  0
  2 14  1  1  0  0  0
  3  4  1  0  0  0  0
  3 15  1  0  0  0  0
  3 16  1  0  0  0  0
  4  8  1  0  0  0  0
  4 17  1  1  0  0  0
  5  6  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  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
  9 25  1  0  0  0  0
 10 12  2  0  0  0  0
 10 26  1  0  0  0  0
 11 13  2  0  0  0  0
 11 27  1  0  0  0  0
 12 13  1  0  0  0  0
 12 28  1  0  0  0  0
 13 29  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
3024003

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
4
5
6
3

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.56
10 -0.15
11 -0.15
12 -0.15
13 -0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
4 0.42
6 0.28
8 -0.14
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
6 1 2 3 4 5 6 rings
6 8 9 10 11 12 13 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <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>
002E248300000004

>  <PUBCHEM_MMFF94_ENERGY>
34.8196

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
11206711 2 18261682540271533524
12202030 40 16056613018844339628
12897270 3 18261955244729892240
12932764 1 18342183288510191208
13024252 1 16950288416416526729
13299463 15 18335701680032894305
13764800 53 11314309408340790903
14128692 85 18272651289766155802
15310529 11 18260830410122710099
15775835 57 18334863804980565044
16945 1 18341889684239810091
17844478 74 17823433732558623203
18619055 16 18341607122610051662
20201158 50 18334856108430935786
20361792 2 16702015396261143793
20645476 183 18261947458244724855
20653085 51 17822291228287264245
20711983 138 16558755641211583935
22802520 49 18187086165142233273
23552423 10 18333726918489506315
23559900 14 17988071198457529770
25 1 17604427375572219619
2748010 2 17182797991356631680
353137 74 18334011734992795826
63268167 104 18260549987576426352
8030462 33 18334863813807863240
81228 2 16127827239892037024

>  <PUBCHEM_SHAPE_MULTIPOLES>
261.66
4.82
1.72
1.13
1.66
0.04
-0.06
0.32
1.29
-0.26
0.25
-0.39
0.13
-0.25

>  <PUBCHEM_SHAPE_SELFOVERLAP>
543.271

>  <PUBCHEM_SHAPE_VOLUME>
148.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
