6433214
 OpenBabel05082101313D

 29 29  0  0  0  0  0  0  0  0999 V2000
   -1.1547   -1.5046   -0.1283 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3670   -1.4152    0.4760 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4646   -0.2054   -0.7079 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0531    0.2972   -1.0181 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5941   -0.6264    0.7563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2418   -0.4895   -0.3873 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0240   -0.7551   -0.7282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8665    0.7882   -0.2305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1384    0.6013    0.1184 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3422    0.5417    1.6964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3208   -0.8578    0.1835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1492    2.0770   -0.4392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2396    1.5487    0.4089 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1933    0.5807   -0.9406 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7084   -1.0612   -1.3498 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9638    1.2122   -0.4501 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0103    0.5487   -2.0844 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6175   -0.9872    0.9169 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9322   -1.4618    1.0068 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3187   -1.7963   -0.8417 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9317    1.4193    1.4129 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6286    0.2629    2.7162 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2856    0.8221    1.7279 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5506    2.2879    0.3743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8586    2.9129   -0.4211 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3195    2.1430   -1.4249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6315    1.3786    1.4169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0579    1.4112   -0.3050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9187    2.5920    0.3523 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 11  1  0  0  0  0
  2 11  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4  7  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5 10  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  7 20  1  0  0  0  0
  8  9  2  0  0  0  0
  8 12  1  0  0  0  0
  9 11  1  0  0  0  0
  9 13  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
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6433214

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
4
2
7
6
3

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.23
11 0.71
12 0.14
13 0.14
2 -0.57
20 0.15
4 0.14
6 0.08
7 -0.29
8 -0.14
9 -0.12

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.2

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
006229BE00000004

>  <PUBCHEM_MMFF94_ENERGY>
18.6369

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.325

>  <PUBCHEM_SHAPE_FINGERPRINT>
10130415 120 18113623408091927821
10857977 72 18413111679510687036
11132069 177 18411421670141284309
12382932 28 18411706443489321937
12824470 246 16806175495972932723
12932764 1 17632579348952895702
13214271 11 18343863307574868356
14144814 61 18113340816713903062
15219456 202 17847059978360467482
15375462 189 17675930893280952824
16945 1 18341904046921859767
17804303 29 18268995298088466390
17846911 113 18341047398261770941
18175812 5 17989488502572105468
18186145 218 15769781251663902878
20645464 45 17918273138498631118
20645477 70 15068610604804092538
20715346 28 17846504729024958262
21501502 16 18263940988895423461
21501925 9 18337388352370996071
22169311 14 18271800182204586506
23402539 116 18342166774698723943
23463225 33 18260836990017720140
23532345 42 18340204189049820960
23552423 10 17683536391266950517
23559900 14 18269000795583061798
2748010 2 18196954192192533303
369184 2 17022627472103190829
53812653 166 18272374122451842921
6333449 129 18343586209517874821
77492 1 17530971280285293558
90316 7 18114175290025975380

>  <PUBCHEM_SHAPE_MULTIPOLES>
255.8
6.37
1.65
1.11
2.39
0.34
0.26
-0.28
2
-1.28
0
1.13
0.14
0.26

>  <PUBCHEM_SHAPE_SELFOVERLAP>
517.199

>  <PUBCHEM_SHAPE_VOLUME>
152.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
