6429299
 OpenBabel05082101313D

 22 22  0  0  1  0  0  0  0  0999 V2000
   -0.5971   -1.3858    0.9404 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9735    0.5158   -0.5742 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0537   -0.3222    0.1058 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1015   -1.1795   -0.2942 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4064   -0.5782   -0.4834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1764    0.7198   -0.7203 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4189   -0.5664   -0.3475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3582    1.5050    0.5681 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8668    0.3788    0.4892 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2310    0.9126    0.3159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8739    0.6865    0.4396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0619   -1.9269   -1.0631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9878   -1.2256    0.1848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3111   -1.1089   -1.4379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1595    0.4776   -1.1399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6536    1.3437   -1.4544 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0609   -0.9251   -1.1481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7468    0.8704    1.3711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4355    1.9791    0.9119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0812    2.3117    0.4047 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2844    0.7746    1.3118 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5280    1.6863    1.0419 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2 10  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 11  1  1  0  0  0
  4  7  1  0  0  0  0
  4 12  1  6  0  0  0
  5  6  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6  8  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7  9  2  0  0  0  0
  7 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 10  1  0  0  0  0
  9 21  1  0  0  0  0
 10 22  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6429299

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
23
24
11
19
14
17
2
5
18
21
7
15
25
16
20
12
10
9
13
22
8
6
4

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.3
10 0.5
11 0.1
12 0.1
17 0.15
2 -0.57
21 0.15
22 0.06
3 -0.05
4 0.09
5 0.09
7 -0.19
9 -0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 2 acceptor
1 8 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

>  <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>
00621A7300000017

>  <PUBCHEM_MMFF94_ENERGY>
13.3829

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10149128 111 18335706043725182245
10857977 72 16443925855674405085
11769659 78 8358248246600987765
12897270 3 16917063373695028451
12932764 1 17203599411124052911
14123260 362 18339935860741513821
14325111 11 18410289215940294134
14390081 3 18341326726049881893
15775835 57 18411136896767002713
170605 34 18337952286225479379
18186145 218 18337954489142749814
20211469 26 10881404257372369657
20653085 51 18201440315159794809
20828058 19 10665242466290912361
20828058 34 18413389825872191769
20871998 22 11098126722006016224
21119208 17 16415479341736912541
21293036 1 16487251109906321831
21501925 9 8070018952543625398
22485316 2 9367352521966363828
23402539 116 18264761224770301903
23500284 214 18334864913187732865
305870 269 18041552525646914115
449060 23 9151176471382649549

>  <PUBCHEM_SHAPE_MULTIPOLES>
194.06
6.5
1.39
0.86
1.8
0.07
0.04
3.6
-0.87
-0.55
0.19
-0.16
-0.03
-0.09

>  <PUBCHEM_SHAPE_SELFOVERLAP>
371.599

>  <PUBCHEM_SHAPE_VOLUME>
119.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
