7130
 OpenBabel05082101303D

 29 30  0  0  0  0  0  0  0  0999 V2000
   -0.2585   -0.7458    0.6232 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4644   -0.3982   -0.1136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5289   -0.0298    1.0637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1276    0.2902    0.6613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4891    0.6961   -1.1838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0308   -1.7245   -0.7429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7921    1.5936    0.3559 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0151   -0.4954    0.2654 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4538    0.8040   -0.0648 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5210    1.8485   -0.0123 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9423   -1.5326    0.2130 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7909    1.0292   -0.4338 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2716   -1.3089   -0.1538 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6969   -0.0266   -0.4775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4778   -0.5214    0.2882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5145   -0.8558    1.7870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9567    0.8233    1.6070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5416    0.7765   -1.7257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7288    1.6698   -0.7442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2636    0.4741   -1.9267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7652   -2.0464   -1.4896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0638   -1.6477   -1.2501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9619   -2.5137    0.0132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5129    2.4023    0.4025 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8134    2.8670   -0.2570 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6340   -2.5464    0.4619 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1341    2.0293   -0.6892 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9718   -2.1387   -0.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7292    0.1513   -0.7631 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1  8  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 15  1  0  0  0  0
  3  4  1  0  0  0  0
  3 16  1  0  0  0  0
  3 17  1  0  0  0  0
  4  7  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7 10  2  0  0  0  0
  7 24  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  2  0  0  0  0
  9 10  1  0  0  0  0
  9 12  2  0  0  0  0
 10 25  1  0  0  0  0
 11 13  1  0  0  0  0
 11 26  1  0  0  0  0
 12 14  1  0  0  0  0
 12 27  1  0  0  0  0
 13 14  2  0  0  0  0
 13 28  1  0  0  0  0
 14 29  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
7130

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.62
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 -0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 0.14
4 0.17
7 -0.15
8 0.31

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
3 2 5 6 hydrophobe
6 1 4 7 8 9 10 rings
6 8 9 11 12 13 14 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <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>
00001BDA00000002

>  <PUBCHEM_MMFF94_ENERGY>
35.3427

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.329

>  <PUBCHEM_SHAPE_FINGERPRINT>
11132069 177 18342172258976198274
11206711 2 18188218580678111356
11401426 45 18408879646623767312
11769659 78 18201718452957550346
11806522 49 18271242836851040496
13296908 3 18408324388919817427
13571099 22 18410290302714648189
13705890 14 18411698820011990350
14251717 144 18411136969723197118
14289901 80 15195569004623083514
14576447 43 18271239550995811743
14993402 34 18273497879164691286
15757776 16 18409445895128006538
16945 1 18336276720577872760
18186145 218 17167580483712808943
18619055 16 18410286991426790175
200 152 18342735191601972804
201361 129 7925648712066586444
20201158 50 18260833691403806378
20645477 70 18410012100429501903
20871999 31 18409440406560781215
21501502 16 18265059024717004032
21501925 9 18335697201088834650
21634736 98 18127690645804694798
221490 88 18120941860761208059
23402539 116 18408879629744591486
23402655 69 18335702710835705524
23559900 14 18411696578761696592
25 1 17822567197368829777
2748010 2 17759820521018897840
305870 269 8213879079871157921
4028521 119 17313650556914666765
57096353 35 18337124422763094236
581208 293 18411701019462630848
63268167 104 18410295838980233873
93112 12 18408598176079050719
9882013 296 11743542323985574397

>  <PUBCHEM_SHAPE_MULTIPOLES>
283.13
6.5
1.78
0.94
0.89
0.03
0.04
-1.65
1.76
-0.18
0.12
0.61
0.01
-0.23

>  <PUBCHEM_SHAPE_SELFOVERLAP>
603.518

>  <PUBCHEM_SHAPE_VOLUME>
157.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
