5599715
  -OEChem-05072417443D

 37 40  0     0  0  0  0  0  0999 V2000
    0.7958   -0.6318   -0.1786 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1688    3.0548   -0.0646 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2585    2.9103    0.0644 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3363    0.0271   -0.3236 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7664    1.7810   -0.2007 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8516    1.1673    0.1338 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6505   -1.5071    0.4133 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2796   -0.2173    1.1430 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4097   -2.1674   -0.1853 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4911    0.7258    0.2372 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6349   -1.1935   -1.0701 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0829    0.5290   -0.2393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3251    0.6671   -0.0900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6512    0.5542   -0.0106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4598   -0.6598    0.0199 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3972    1.9712   -0.1139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7872   -0.2304    0.1080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5753    1.7350    0.0646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1553   -2.0073   -0.0194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8482   -1.1130    0.1595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2152   -2.9190    0.0318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5485   -2.4761    0.1204 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3689   -1.2836   -0.3849 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1426   -2.1986    1.1061 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6765   -0.4646    2.0258 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1868    0.2819    1.5009 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7053   -3.0457   -0.7699 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7612   -2.5215    0.6257 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1843    1.6012    0.8215 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1265    1.0900   -0.5789 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2568   -0.9215   -1.9332 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7646   -1.7000   -1.4967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7195    1.6865    0.1954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1552   -2.4081   -0.0868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8743   -0.7706    0.2277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0088   -3.9859    0.0030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3529   -3.2059    0.1587 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 13  1  0  0  0  0
  2 16  2  0  0  0  0
  3 18  2  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5 12  2  0  0  0  0
  5 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 33  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 10  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 11  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
 13 14  2  0  0  0  0
 13 16  1  0  0  0  0
 14 15  1  0  0  0  0
 14 18  1  0  0  0  0
 15 17  1  0  0  0  0
 15 19  2  0  0  0  0
 17 20  2  0  0  0  0
 19 21  1  0  0  0  0
 19 34  1  0  0  0  0
 20 22  1  0  0  0  0
 20 35  1  0  0  0  0
 21 22  2  0  0  0  0
 21 36  1  0  0  0  0
 22 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5599715

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.24
10 0.37
11 0.37
12 0.64
13 0.12
14 -0.01
15 0.03
16 0.77
17 0.12
18 0.62
19 -0.15
2 -0.57
20 -0.15
21 -0.15
22 -0.15
3 -0.57
33 0.37
34 0.15
35 0.15
36 0.15
37 0.15
4 -0.79
5 -0.66
6 -0.55

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 2 acceptor
1 3 acceptor
1 5 donor
1 6 donor
5 1 5 12 13 16 rings
5 6 14 15 17 18 rings
6 15 17 19 20 21 22 rings
6 4 7 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
4

> <PUBCHEM_CONFORMER_ID>
005571E300000001

> <PUBCHEM_MMFF94_ENERGY>
76.1384

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.81

> <PUBCHEM_SHAPE_FINGERPRINT>
10319926 262 18197479755046480458
10411042 1 18338236084932744263
10616163 171 18339364071872108406
10693767 8 17912064360553965511
12107183 9 17759517773264310434
12236239 1 17749107773271298050
12403259 226 18411696629795434481
13140716 1 18341614827771292513
13167823 11 18334856104521220410
13583140 156 17774989194609926872
13675066 3 18059852848966885316
138480 1 15527991652457045941
13862211 1 18411135879234416919
14420673 8 18051696547391028846
14790565 3 17619353104507994921
14866123 147 18339930316734741913
15042514 8 18410576145704961657
15099037 37 18342737411994530950
15196674 1 18410857663499158238
15209289 33 18187086169495405019
15352361 1 18410575114801988870
17349148 13 17385723574058783002
17492 89 18265336285909128874
17804303 29 18413393133197430781
17857418 61 18410853291185884886
1813 80 17603587430715068508
18186145 218 11674881074326941252
19141452 34 18411422774027085033
20281475 54 18408046216941970452
20403669 9 18412550919985818751
21033648 29 17274808134935319530
21267235 1 18409175423567520355
21673915 165 18410854365365643258
22122407 14 15841547466087483385
221490 88 18119536689237757331
23366157 5 17898855909308238980
23402539 116 18413101762900640669
23557571 272 18201450138267063180
23559900 14 18339354274935590249
3004659 81 18114184146759859446
316301 35 18266739070469863178
335352 9 18410293606256584165
3421961 26 18268429220823691240
3882209 13 17119130731965258822
4214541 1 18410856525491080264
4409770 3 17970616386246368069
5104073 3 18343305876701869648
559249 180 18260543373168710419
5924683 9 18201995556027143839
67856867 119 18261395615477748836
7970288 3 18265892639056982419
9709674 26 18191590967693074419

> <PUBCHEM_SHAPE_MULTIPOLES>
429.92
11.74
3.17
0.75
8.48
0.52
0.01
-7.39
1.78
-2.25
-0.05
0.6
-0.12
0.15

> <PUBCHEM_SHAPE_SELFOVERLAP>
942.581

> <PUBCHEM_SHAPE_VOLUME>
233.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$