98478
 OpenBabel05082101313D

 30 32  0  0  1  0  0  0  0  0999 V2000
    2.0690    0.6347   -1.0345 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0290   -1.0615    0.2059 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4589   -1.4437    0.2542 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0847    0.7532    0.3928 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7291   -0.6653   -0.1264 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4456    0.7351    0.4404 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2850   -0.5325    1.2474 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6911    0.3021   -0.9558 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5017   -1.2396   -0.9494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1856   -0.8423    0.2315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5972    1.4339   -0.1804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6292    0.5603   -0.1914 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8640    0.1249   -0.0442 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5212    1.2409    0.7100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6050   -2.4842    0.5447 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5242    1.6522    0.8288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7507   -0.6514   -1.2329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6865    0.8111    1.5171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2373   -0.4872    2.2120 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2926   -0.8440    1.4916 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1842    0.7747   -1.8035 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3900   -1.8633   -0.8794 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0260   -1.5570   -1.8867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3706   -1.0208    1.2945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6628   -1.6180   -0.3730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6594    2.4837   -0.4184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6386    0.8041   -0.4888 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8337    1.6508    1.4520 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8458    2.0237    0.0189 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4110    0.8555    1.2164 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 13  1  0  0  0  0
  2 13  2  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3  9  1  0  0  0  0
  3 15  1  1  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 16  1  1  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 17  1  6  0  0  0
  6 11  1  0  0  0  0
  6 18  1  1  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8  9  1  0  0  0  0
  8 21  1  6  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 12  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 12  2  0  0  0  0
 11 26  1  0  0  0  0
 12 27  1  0  0  0  0
 13 14  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
98478

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.43
10 0.14
11 -0.29
12 -0.29
13 0.66
14 0.06
2 -0.57
26 0.15
27 0.15
6 0.14
8 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
5 5 6 10 11 12 rings
7 3 4 5 6 7 8 9 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
5

>  <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>
000180AE00000011

>  <PUBCHEM_MMFF94_ENERGY>
104.4859

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.277

>  <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 13551192186379124107
10608611 8 18341330011389036233
10922523 26 18336267851180158894
11132069 177 18333446547504071837
12138202 97 17346030181645460126
12423570 1 17771357649020753943
12491281 212 18340500962367789337
12932764 1 18272660077174323862
13571099 22 18334298630434602718
13571099 52 18408605829426026437
13581323 91 18334016128828774471
14325111 11 18410293605396799153
14943859 89 18412263926508401865
14993402 34 17748831821195320862
15219456 202 18272654532234375143
15775835 57 18335140890463983520
16945 1 18262810690577747807
18186145 218 18059585671525125656
200 152 15554455072065651788
21028194 46 18410578370318348109
23402539 116 18337381734338200031
23402655 69 18199174102523009165
23419403 2 14761793138908575439
23463225 33 18261393312794522374
23559900 14 18272088288869180378
2748010 2 18267039279439206887
296302 2 16845293860224966785
305870 269 17822853061533312531
369184 2 18343866636385447546
4047638 21 18342743992079808497
5084963 1 17967535687666147013
528886 8 18342736304088173163
57812782 119 18408884031516325116
69090 78 18343014518952747127
7364860 26 18124314904605422087

>  <PUBCHEM_SHAPE_MULTIPOLES>
276.37
5.54
1.44
0.99
0.65
0.06
0.01
-1.38
-0.27
-0.09
-0.02
0.3
0.04
0.23

>  <PUBCHEM_SHAPE_SELFOVERLAP>
604.763

>  <PUBCHEM_SHAPE_VOLUME>
156.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
