19090
 OpenBabel05082101303D

 55 58  0  0  1  0  0  0  0  0999 V2000
   -3.4976    0.0174    1.9261 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7635    1.8437   -0.1633 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1818    0.5953    0.8651 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2877    0.3555   -0.1816 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3797   -0.8685    0.1113 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0087   -0.7355   -0.5313 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6985    0.5204    0.0756 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5899   -0.1213    0.5111 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6082    1.6014    0.4123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2643   -2.0560   -0.2637 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1888    0.6410   -0.4013 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1729    1.7863   -0.1197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6862   -1.6192    0.1457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5438    0.5866   -1.6981 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8737   -1.9520   -0.3496 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9423   -0.6483   -0.0040 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8422    1.8652    0.2974 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1967   -1.9200   -0.0989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8185    0.6529    0.1404 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2889    0.8244   -1.9347 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3504    1.9336    0.1183 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2195   -0.6176    0.4237 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0034    0.6384    0.5143 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9392   -3.2252    0.0497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1220   -0.0985    0.1554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2197   -0.9403    1.1999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1144   -0.6183   -1.6125 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7399    0.3666    1.1677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5543    1.5248    1.5054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1914    2.5039    0.1962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9684   -2.9700    0.2615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2216   -2.2639   -1.3390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2046    2.0681   -1.1772 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2652    2.6353    0.4157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3498   -1.8207   -0.7012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0296   -2.2249    0.9920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6193    0.6722   -2.2744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1254   -0.2206   -2.1545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0883    1.5191   -1.8776 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3846   -2.9166   -0.4633 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6227    1.8307    1.3738 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4147    2.8016   -0.0801 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3309    0.8562   -2.2721 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8169    0.0064   -2.4876 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8162    1.7583   -2.2561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2406   -0.4592    2.3334 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7486    2.7305    0.7565 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6251    2.1611   -0.9163 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7623   -1.5095    0.7179 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3367   -3.3329    1.0646 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7650   -3.2873   -0.6675 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2940   -4.0920   -0.1338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2440   -0.6662   -0.7694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1830   -0.7568    1.0254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9435    0.6210    0.2303 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 46  1  0  0  0  0
  2 19  2  0  0  0  0
  3 23  2  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 14  1  6  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 26  1  1  0  0  0
  6  7  1  0  0  0  0
  6 15  1  0  0  0  0
  6 27  1  6  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 28  1  1  0  0  0
  8  1  1  1  0  0  0
  8 13  1  0  0  0  0
  8 19  1  0  0  0  0
  9 12  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 13  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 11 20  1  6  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 18  2  0  0  0  0
 15 40  1  0  0  0  0
 16 18  1  0  0  0  0
 16 22  2  0  0  0  0
 17 21  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 24  1  0  0  0  0
 19 25  1  0  0  0  0
 20 43  1  0  0  0  0
 20 44  1  0  0  0  0
 20 45  1  0  0  0  0
 21 23  1  0  0  0  0
 21 47  1  0  0  0  0
 21 48  1  0  0  0  0
 22 23  1  0  0  0  0
 22 49  1  0  0  0  0
 24 50  1  0  0  0  0
 24 51  1  0  0  0  0
 24 52  1  0  0  0  0
 25 53  1  0  0  0  0
 25 54  1  0  0  0  0
 25 55  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
19090

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.68
11 0.14
15 -0.29
16 -0.14
18 -0.14
19 0.45
2 -0.57
21 0.06
22 -0.14
23 0.49
24 0.14
25 0.06
3 -0.57
40 0.15
46 0.4
49 0.15
6 0.14
8 0.34

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 1 donor
1 2 acceptor
1 3 acceptor
5 4 5 8 10 13 rings
6 11 16 17 21 22 23 rings
6 4 5 6 7 9 12 rings
6 6 7 11 15 16 18 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
25

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
6

>  <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>
4

>  <PUBCHEM_CONFORMER_ID>
00004A9200000002

>  <PUBCHEM_MMFF94_ENERGY>
81.6709

>  <PUBCHEM_FEATURE_SELFOVERLAP>
40.691

>  <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18261388988232155536
10411042 1 17763465015582151038
10906281 52 18114479919566517236
11089746 13 17632571673456083824
11578080 2 17025138641256421798
12107183 9 17694227668773315355
12236239 1 17632858607752640607
12403814 3 17894628175893832261
12596602 18 17632581552334376619
12633257 1 16950564427899489578
12788726 201 17203051777113667849
12838862 33 18269253768982995336
13073987 5 18341336596296379961
13140716 1 18196371639702352648
13224815 77 18412266146447370046
13533116 47 18201155464729426523
13583140 156 18201718500629367683
13675066 3 18113905957010838043
14223421 5 18337669698915412806
14341114 176 18411140208365947754
14790565 3 18121224435661282556
15163728 17 15050352012055769249
15196674 1 18411418440199303086
15375358 24 18408044009175585043
15788980 27 18040715900140027728
1601671 61 18409446995050896172
16945 1 18339641148970664862
17349148 13 18040998470818539544
1813 80 16950569848053285262
19591789 44 18124030397682013082
19784866 170 18409731772361585242
19784866 9 18412261748843918866
200 152 18273209799018740181
20157964 124 18340203004008080047
20511986 3 18201141196789884387
20645477 70 18340487772570760991
20715895 44 18192708939322585589
21033648 29 18189032292070814884
21267235 1 18411428284253945478
21421861 104 18115298969798411530
21452121 103 18410854326557703506
21859007 373 17387960985753418501
22182313 1 17968931981402117455
23402539 116 18130218354486280044
23559900 14 18341048498079548674
239999 70 18201446865670769310
26918003 58 17822012025147669969
296302 2 18202563977425748863
335352 9 18411981365110797846
34797466 226 15195288680592425185
34934 24 18341609313238778767
350125 39 18409451354353108876
3545911 37 18410856559645070838
3633792 109 18341326679285497517
3680242 22 18336827494372681514
392239 28 18201156654509208104
4340502 62 18341897406580504127
474 4 18341051899687826896
5104073 3 18336555906769363083
59755656 215 18410016507624941558
633830 44 18130789022891649356
7364860 26 18341897342752418590
9709674 26 18408891723892923283

>  <PUBCHEM_SHAPE_MULTIPOLES>
496.88
11.54
2.48
1.08
2.09
1.25
-0.25
-2.48
2.66
-1.47
-0.03
0.16
-0.22
0.15

>  <PUBCHEM_SHAPE_SELFOVERLAP>
1074.095

>  <PUBCHEM_SHAPE_VOLUME>
271.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
