101989
 OpenBabel05082101313D

 50 53  0  0  1  0  0  0  0  0999 V2000
   -4.4684    0.2882    1.6122 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0076   -0.4760    0.2616 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4479   -0.4348   -0.3349 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8955    0.6889   -0.2947 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2691    0.5865    0.3695 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0415    0.9749   -0.0128 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9806   -0.7415    0.0275 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7091   -1.8608    0.1661 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2407    2.0538   -0.0479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1889    2.1153   -0.5834 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1658   -1.8640    0.6775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3523   -1.4961    0.3524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5156    1.1134   -0.4307 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3326    1.6599    0.1519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4256   -0.7227   -1.8581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8353   -1.3727   -0.0203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3876    0.0326    0.2100 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3362   -0.4258    0.6070 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1822   -1.0203   -1.4790 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5438    0.9014    0.6261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997   -0.2896    1.3426 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0181    0.5807   -1.3770 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0725    0.6024    1.4584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0188    1.0961    1.0814 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6962   -2.2229   -0.8661 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1511   -2.5982    0.7543 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8319    2.8458   -0.5223 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2294    2.2713    1.0279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6261    3.0817   -0.3041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1805    2.0850   -1.6788 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1601   -1.7491    1.7694 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6222   -2.8408    0.4752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2562   -1.4077    1.4425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0213   -2.5090    0.0939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8801    2.0994   -0.1154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6121    1.0741   -1.5212 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1445    2.5403    0.7733 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4371    1.9650   -0.8934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7571   -0.0541   -2.4057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1000   -1.7478   -2.0634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4123   -0.6158   -2.3172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9782   -1.6546   -1.0694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4006   -2.0963    0.5797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4056    0.1031   -0.1890 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0746   -1.1660    0.8792 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7227   -0.2110   -1.9834 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7666   -1.9374   -1.6236 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2407   -1.1524   -2.0186 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4662    1.3716    0.9340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0485   -0.3885    2.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 50  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  8  1  0  0  0  0
  2 21  1  1  0  0  0
  3  6  1  0  0  0  0
  3 12  1  0  0  0  0
  3 15  1  6  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  4 22  1  6  0  0  0
  5  7  1  0  0  0  0
  5 14  1  0  0  0  0
  5 23  1  1  0  0  0
  6 10  1  0  0  0  0
  6 13  1  0  0  0  0
  6 24  1  1  0  0  0
  7 11  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  6  0  0  0
  8 11  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 10  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 16  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 17  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 20  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 17  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 17 44  1  6  0  0  0
 18 20  2  0  0  0  0
 18 45  1  0  0  0  0
 19 46  1  0  0  0  0
 19 47  1  0  0  0  0
 19 48  1  0  0  0  0
 20 49  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
101989

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.68
14 0.14
17 0.28
18 -0.29
20 -0.29
45 0.15
49 0.15
50 0.4
7 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 1 donor
5 5 7 14 18 20 rings
6 2 3 4 6 9 10 rings
6 2 4 5 7 8 11 rings
6 3 6 12 13 16 17 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
20

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
7

>  <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>
00018E6500000001

>  <PUBCHEM_MMFF94_ENERGY>
69.3909

>  <PUBCHEM_FEATURE_SELFOVERLAP>
30.544

>  <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18335698321468838740
10618630 7 18334856116978704916
10967382 1 18408881836998955496
11132069 177 18408885139823537837
11552529 35 17560515226696903831
12011746 2 18408599250084631903
12236239 1 17988921184969272679
12251169 10 18411986871132192513
12403814 3 18272079505144160533
12553582 1 18333739013365195197
12596599 1 18129959930340811379
128620 24 17530684307497268786
13140716 1 18264211498609487937
13214271 11 18411130359779071791
13221675 6 18412259523607793231
13224815 77 18410569587120783782
13296908 3 18341892978659184630
13675066 3 18342454863286688544
14178342 30 18120362173731652216
14223421 5 18191583060272803310
14252887 29 18272939310373291286
14289901 80 15792012229609828164
14787075 74 18338234997773060680
14790565 3 18120100743051385308
15196674 1 18409444791025817544
15209294 21 18060147509583171281
15309172 13 18410012122157409555
15375358 24 18408317791623262347
15536298 74 18342739611223488654
15848702 151 18060426798036451599
16945 1 18194682570656071908
17349148 13 17312822675739544626
1813 80 17167868564612978509
18186145 218 18341615893149664814
18785283 64 17752502098620903013
19141452 34 18272653471868323439
200 152 18272076237064393039
20510252 161 18271524191416212545
20645477 70 18272926085873718238
21267235 1 18408891736708987059
21421861 104 17897155836798138250
21637258 2 15647061520936156929
22854114 111 18334573521242253314
22854114 59 18408323289218214203
23184049 59 18273218590526690285
23402539 116 18340193185554598766
23463225 33 18335419071153201501
23557571 272 18413111649873222836
23559900 14 18266733593895456666
2748010 2 18410283710013779924
2871803 45 18334569131643265038
296302 2 17632292389091795172
335352 9 18120931711547291852
34934 24 18410002217994200533
350125 39 18335700495407813242
474 4 18337951315610564216
5104073 3 18410290319752021979
633830 44 17988929924958805447
69090 78 18131626789983960958
7097593 13 17320969850543053083
7495541 125 15936985140019291161
9709674 26 18410576184370307798

>  <PUBCHEM_SHAPE_MULTIPOLES>
405.72
8.55
2.09
1.11
0.55
0.28
0.29
0.07
-1.91
-0.2
0.03
0.22
-0.21
0.25

>  <PUBCHEM_SHAPE_SELFOVERLAP>
865.602

>  <PUBCHEM_SHAPE_VOLUME>
225

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
