14328
 OpenBabel05082101303D

 25 25  0  0  0  0  0  0  0  0999 V2000
    1.7765   -1.6621    0.4020 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6374    0.9802    0.4615 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3177   -1.2207    0.4197 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4027    0.1098    0.0640 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8816   -0.6400    0.3014 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3137    0.6859    0.3309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4765   -0.9281    0.1680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9706    1.4357    0.0936 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3876    1.7238    0.2272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8189   -0.1902   -0.0751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7346    0.7604   -0.8387 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3294   -2.1617   -0.8141 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3947    1.1068   -0.7404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8014   -1.9657    0.1426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6711    2.2636    0.0277 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7173    2.7590    0.2529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1949    1.2472   -1.6555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1406    1.5074   -0.1524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5542    0.1870   -1.2823 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3812   -1.8695   -0.8747 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7953   -1.7992   -1.6994 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2732   -3.2537   -0.7940 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4719    2.1665   -1.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9471    0.5625   -1.5783 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3995    0.7158   -0.5589 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 12  1  0  0  0  0
  2  6  1  0  0  0  0
  2 13  1  0  0  0  0
  3 10  2  0  0  0  0
  4  7  2  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  6  9  1  0  0  0  0
  7 14  1  0  0  0  0
  8  9  2  0  0  0  0
  8 15  1  0  0  0  0
  9 16  1  0  0  0  0
 10 11  1  0  0  0  0
 11 17  1  0  0  0  0
 11 18  1  0  0  0  0
 11 19  1  0  0  0  0
 12 20  1  0  0  0  0
 12 21  1  0  0  0  0
 12 22  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
14328

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
8
11
10
6
9
12
5
7
4
2
3

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.36
10 0.42
11 0.06
12 0.28
13 0.28
14 0.15
15 0.15
16 0.15
2 -0.36
3 -0.57
4 0.09
5 0.08
6 0.08
7 -0.15
8 -0.15
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <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>
000037F80000000B

>  <PUBCHEM_MMFF94_ENERGY>
57.3921

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.302

>  <PUBCHEM_SHAPE_FINGERPRINT>
107287 299 18341054098389458850
11031198 65 18409733997022788876
11206711 2 17975135344496596191
11471102 20 18410849954323096717
12897270 3 18411418431577778464
12932764 1 17418085538274451777
13296908 3 18335139769931141539
13380535 21 18409737265735572115
13380535 76 18336825381248966298
13571099 22 18341325613748395309
14128692 85 18125728894033523086
14325111 11 18335416885310240425
14576447 43 17986371490650988047
14617773 55 17773604823244352169
15219456 202 18407760326701754619
161256 15 18340487768518204660
16945 1 18271802470889476721
18186145 218 17968938578920237437
193761 8 18123189004772211736
20201158 50 18408599284038188169
20588541 1 18336550528768694322
20645476 183 17605844848572706316
20645477 70 18341605980724075983
20871998 22 18127692634548820690
21501502 16 18198347260112690360
23114952 82 18188489051863954276
2334 1 18411418367216546681
23402539 116 18269547390353929588
23402655 69 18339342099589360997
23552423 10 18263084314406995466
23557571 272 17167856474438347837
23559900 14 18264485088490797954
2748010 2 18338230462398281349
3312278 4 18410857689648991121
528886 8 18339355383010382696
63268167 104 18412825785318675049
68250623 7 18127423258362847784
7364860 26 18272928293940367722
8030462 33 18131067121649453625
81228 2 17620474610393547554
81539 233 18334574672483366942

>  <PUBCHEM_SHAPE_MULTIPOLES>
249.93
5.51
1.99
0.81
2.31
0.46
-0.11
0.02
-1.34
-1.24
-0.13
-0.07
0.02
0.37

>  <PUBCHEM_SHAPE_SELFOVERLAP>
514.628

>  <PUBCHEM_SHAPE_VOLUME>
145.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
