5991
 OpenBabel05082101303D

 46 49  0  0  1  0  0  0  0  0999 V2000
   -4.6386    0.7554   -1.1201 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2927    0.2345   -0.1534 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2464    0.3876   -0.5904 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5687   -0.7806    0.1613 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0661   -0.8643   -0.1173 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7375    0.1400   -0.2097 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6102    0.4559    0.3603 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6073    1.7016   -0.1072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4468   -1.9816   -0.1806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0745    1.6968   -0.2712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8704   -1.4017   -0.3128 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5960   -2.0468    0.5939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0889    0.3105   -2.1382 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1258    0.3961    0.1867 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0537   -2.1623    0.1589 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7934   -0.8471    0.1353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0856    0.5812    1.1554 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9024    1.5682    0.1634 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1933   -0.8862    0.0085 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2932    1.5150    0.0473 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9386    0.2882   -0.0357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3686    0.9396    2.2656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6751   -0.6191    1.2458 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1007   -0.9951   -1.1941 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4521    0.5358    1.4471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8179    1.8701    0.9553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0325    2.5574   -0.6452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4047   -2.7493    0.5989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1387   -2.4503   -1.1220 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1924    1.7711   -1.3320 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2982    2.6144    0.1986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3021   -1.7048   -1.2747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5249   -1.8161    0.4636 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0835   -2.9874    0.3636 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5400   -1.9109    1.6817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0457    0.3255   -2.4632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5373   -0.5936   -2.5614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5782    1.1672   -2.6165 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0920   -2.5875   -0.8523 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5642   -2.8639    0.8298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5334    0.4229   -0.9326 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4432    2.5489    0.2432 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6974   -1.8487   -0.0531 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8649    2.4390    0.0258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6188    1.2575    3.2507 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5693   -0.6970   -0.1965 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 41  1  0  0  0  0
  2 21  1  0  0  0  0
  2 46  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  3 13  1  6  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  4 23  1  1  0  0  0
  5  7  1  0  0  0  0
  5 12  1  0  0  0  0
  5 24  1  6  0  0  0
  6 11  1  0  0  0  0
  6 17  1  1  0  0  0
  7 10  1  0  0  0  0
  7 14  1  0  0  0  0
  7 25  1  1  0  0  0
  8 10  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 11  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 15  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 16  2  0  0  0  0
 14 18  1  0  0  0  0
 15 16  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 19  1  0  0  0  0
 17 22  3  0  0  0  0
 18 20  2  0  0  0  0
 18 42  1  0  0  0  0
 19 21  2  0  0  0  0
 19 43  1  0  0  0  0
 20 21  1  0  0  0  0
 20 44  1  0  0  0  0
 22 45  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5991

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.68
14 -0.14
15 0.14
16 -0.14
17 -0.2
18 -0.15
19 -0.15
2 -0.53
20 -0.15
21 0.08
22 -0.18
41 0.4
42 0.15
43 0.15
44 0.15
45 0.18
46 0.45
6 0.48
7 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 1 donor
1 2 donor
1 22 hydrophobe
5 3 4 6 9 11 rings
6 14 16 18 19 20 21 rings
6 3 4 5 7 8 10 rings
6 5 7 12 14 15 16 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
22

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

>  <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>
9

>  <PUBCHEM_CONFORMER_ID>
0000176700000001

>  <PUBCHEM_MMFF94_ENERGY>
75.3654

>  <PUBCHEM_FEATURE_SELFOVERLAP>
40.689

>  <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18334565854482978588
10616163 171 18412261769892000550
10906281 52 18268729332496851400
10967382 1 18409163299196382730
11132069 177 18260823830106114581
11315181 36 17846777438100329984
11552529 35 18058445585631877095
11578080 2 16952518088400902894
11796584 16 15123796154675551020
12107183 9 17697047933183828707
12236239 1 17917992754997443209
12403259 415 18260540148118003532
12403814 3 17531241756051219503
12633257 1 18411416168188185458
12644460 14 18260827060354363322
12788726 201 17059505002047033793
128620 24 17385724690407290772
13140716 1 18264499557760559337
13224815 77 18408318891198213202
13675066 3 17749393654488776519
14790565 3 18338806709892665688
15163728 17 15481289097577292713
15183329 4 18408605830407435614
15196674 1 18337388339818468438
15209289 33 18341332270467662817
15209294 21 18059584555192331817
15309172 13 18409451371427638915
15536298 74 18341610425830279326
15788980 27 17749105603943632888
16945 1 18265320738190372627
17349148 13 18114176445825312880
1813 80 17530976782159466655
18186145 218 18409161126111612646
19489759 90 15410896249631894657
19591789 44 18193273216009210722
200 152 17918273168974754922
21033648 29 17968079933063946356
21267235 1 18338240469814837151
21623110 236 18263368155990106261
23402539 116 18410566319162361766
23402655 69 18201721773563375622
23559900 14 18341325700027887232
335352 9 18410007719541319564
34934 24 18335695014618288215
350125 39 18408603674022772468
3545911 37 18408602569419241710
3680242 22 18335416829913620042
4214541 1 18412824715549947695
474 4 18408605889666299408
5104073 3 18339077194179428906
542803 24 17561084709247609168
59755656 215 18335983078396721054
633830 44 18202282537272954908
9709674 26 18410014338397756278

>  <PUBCHEM_SHAPE_MULTIPOLES>
441.01
10.64
2.03
1.22
7.18
0.55
-0.05
-1.94
-1.01
0.21
-0.15
-1.94
-0.33
-0.49

>  <PUBCHEM_SHAPE_SELFOVERLAP>
961.464

>  <PUBCHEM_SHAPE_VOLUME>
238.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
