7037
 OpenBabel05082101303D

 26 27  0  0  0  0  0  0  0  0999 V2000
    0.0298    2.2963   -0.7527 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0430    1.2671    0.2487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2697    0.4306    0.1074 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2545    0.4719    0.1750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4414    0.7933    0.7719 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7403   -0.1167    1.3238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2456   -0.7140   -0.6896 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9018    0.3654   -1.0381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5889    0.0112    0.6397 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9280   -0.8450    1.2564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3932   -1.4958   -0.8219 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0896   -0.3630   -1.1054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5648   -1.1333   -0.1571 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6026   -0.9681    0.0419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0592    1.7927    1.2123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4743    1.6838    1.3940 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2198   -0.0265    2.2725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3674   -1.0291   -1.2416 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5185    0.8135   -1.9495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5013    0.2939    1.1564 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3271   -1.3169    2.1495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3766   -2.3848   -1.4456 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6133   -0.4621   -2.0517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8755    2.5323   -1.0173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4586   -1.7415   -0.2612 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5268   -1.5362   -0.0108 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 24  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 15  1  0  0  0  0
  3  5  2  0  0  0  0
  3  7  1  0  0  0  0
  4  6  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 16  1  0  0  0  0
  6 10  1  0  0  0  0
  6 17  1  0  0  0  0
  7 11  2  0  0  0  0
  7 18  1  0  0  0  0
  8 12  2  0  0  0  0
  8 19  1  0  0  0  0
  9 13  2  0  0  0  0
  9 20  1  0  0  0  0
 10 14  2  0  0  0  0
 10 21  1  0  0  0  0
 11 13  1  0  0  0  0
 11 22  1  0  0  0  0
 12 14  1  0  0  0  0
 12 23  1  0  0  0  0
 13 25  1  0  0  0  0
 14 26  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
7037

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
2
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.68
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 -0.15
16 0.15
17 0.15
18 0.15
19 0.15
2 0.57
20 0.15
21 0.15
22 0.15
23 0.15
24 0.4
25 0.15
26 0.15
3 -0.14
4 -0.14
5 -0.15
6 -0.15
7 -0.15
8 -0.15
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

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

>  <PUBCHEM_CONFORMER_ID>
00001B7D00000001

>  <PUBCHEM_MMFF94_ENERGY>
42.4151

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
10618630 7 18411699859510289478
11471102 22 15410896236762615586
11578080 2 18189594142613114716
11769659 78 18272086149500797799
12251169 10 17346308328096317058
12346177 29 17989196041480384911
124424 183 16271930372126496121
12553582 1 18334575737150128451
12897270 3 14418132911197846475
12932764 1 18260545627926300917
13296908 3 18335974328873014593
13581323 91 17775003500797836571
13705890 14 16008748009317319026
14144814 61 18412828005716572459
15375462 189 18260551121226168690
15653759 3 17132116835681207978
15906896 17 17535182255159252589
16752209 62 18264476313724457837
16945 1 18059576845388340425
17804303 29 17775294854162437327
18186145 218 14273735122916667288
19049666 15 16485585199482242536
19107657 47 13830134953372340778
19422 9 18261684717682769963
200 152 17312821550611028762
20279233 1 17060618884550965607
20281407 28 18272091565312100746
20361792 2 18261385667721048189
21501925 9 17988635354595011055
21713013 43 16370731452085909331
21731516 1 18333724723745192226
22169311 14 16774080661089459483
2255824 54 18189058762191084812
230 275 9439134168661014496
232386 152 18271807955515085031
23402539 116 18040435452361847918
23463225 33 18411985736659693103
23559900 14 17417542328106858532
449060 23 18342736321104726414
465052 167 18262816171742482083
474 4 17826521251610135404
57812782 119 16630808798685172315
6333272 397 10159691417421749527
69090 78 16271920511319467023
7364860 26 17914334829592901648
74978 22 18263925604327557855
77492 1 18114469980627039936

>  <PUBCHEM_SHAPE_MULTIPOLES>
282.24
6.43
1.51
1.21
0.59
0.31
-0.11
-2.59
-0.71
0.57
0.33
-0.75
-0.01
-0.49

>  <PUBCHEM_SHAPE_SELFOVERLAP>
608.65

>  <PUBCHEM_SHAPE_VOLUME>
154.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
