6430321
 OpenBabel05082101313D

 26 27  0  0  1  0  0  0  0  0999 V2000
    0.8169   -1.3521    0.0536 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8371   -1.1616   -1.0116 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2965    0.9213    0.3117 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0285   -0.4788    0.8161 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7720    0.8040   -0.0581 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5621    1.2888   -0.9083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0545    1.1513   -0.6018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4569   -0.9046    0.6678 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8988   -0.6569   -0.4137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3946   -0.1605    0.0571 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7058    1.1362    1.0972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8306   -0.5871   -0.0102 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1206    1.6713    1.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2585   -0.5821    1.8700 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0134    1.4183   -0.9319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3120    0.6429   -1.7608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3452    2.3167   -1.2227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6078    1.2506   -1.5434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3787    1.9700    0.0519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7309   -1.8557    1.1174 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5290    0.4920    1.9654 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7507    0.9979    0.7987 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5780    2.1770    1.4117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0036   -1.5377    0.5052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1421   -0.7112   -1.0523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4717    0.1670    0.4575 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  9  1  0  0  0  0
  2  9  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 13  1  1  0  0  0
  4  8  1  0  0  0  0
  4 14  1  1  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  5 15  1  6  0  0  0
  6  7  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 10  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 10  2  0  0  0  0
  8 20  1  0  0  0  0
 10 12  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 11 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
M  END
>  <PUBCHEM_COMPOUND_CID>
6430321

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
2
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.43
10 -0.28
12 0.14
2 -0.57
20 0.15
4 0.42
5 0.06
7 0.14
8 -0.29
9 0.66

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.8

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <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>
2

>  <PUBCHEM_CONFORMER_ID>
00621E7100000001

>  <PUBCHEM_MMFF94_ENERGY>
11.9498

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.382

>  <PUBCHEM_SHAPE_FINGERPRINT>
10353120 184 17749111101739077293
10857977 72 18114177575111600361
11206711 2 18040999492899346213
11769659 78 17847057800880964783
12032990 46 18188218679773588963
12423570 1 13032509679399377608
12897270 3 18260549996071428455
12932764 1 18335421223174468459
13380536 53 18261103132056421684
15219456 202 18341606010477441448
15310529 11 17060337435533982393
161256 15 18410011013744324868
16945 1 17967535679171118929
17844478 74 18187378618477319841
19026448 5 16988847194123120507
20201158 50 18409729573148516595
20645476 183 15864361284487032691
20645477 70 18060134319701720959
21040471 1 17823691971456423877
22802520 49 18265612074517347205
23402539 116 18116130329195103975
23419403 2 14218743040727869833
23552423 10 17315069957253110643
23559900 14 17833823873325042970
2748010 2 18334851676135482253
29004967 10 18130785663694272160
369184 2 17489870440390802073
5084963 1 18334584511799793668
581208 293 18341326803169421701
8030462 33 17458625579735706899

>  <PUBCHEM_SHAPE_MULTIPOLES>
235.22
4.75
1.46
0.99
1.9
0.09
-0.02
-0.53
0.07
-0.25
0.16
-0.45
0.04
0.8

>  <PUBCHEM_SHAPE_SELFOVERLAP>
491.668

>  <PUBCHEM_SHAPE_VOLUME>
134.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
