5281485
  -OEChem-04192405143D

 50 51  0     1  0  0  0  0  0999 V2000
   -1.9861    2.0974   -0.7637 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2277    0.5340   -0.0501 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0262    1.5142    1.6464 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1578    4.2207   -0.9918 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0262   -3.9822    0.2844 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1778   -0.6877   -1.7547 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1355    1.0203    0.3520 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5679    0.8446   -0.1851 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8980    0.1212   -0.3898 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5737    0.3886    0.8918 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0598    2.4896    0.1592 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8239   -1.3873   -0.0336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0592    3.0735   -0.5949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7320   -0.3944    0.2888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4720   -2.0840   -0.3784 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0278    3.2710    0.6479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7624   -1.7319    0.0945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9307    0.4266   -0.1272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3414   -2.3747    0.6055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6984   -2.3653   -1.8397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7285   -2.7922    0.3295 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2308   -0.1597   -0.6530 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4241   -0.1873    0.2463 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6618    0.9864    1.1497 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2134   -1.2724    0.1417 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4530   -1.5690    0.9245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0755    0.7978    1.4250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5780    0.1449   -1.0221 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7715    0.2619   -1.4720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0858   -0.2460    1.6326 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0321   -1.4868    1.0419 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6188   -1.9751   -0.5041 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8277    2.8554    1.2511 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0469    4.3413    0.4724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2443    1.9440    2.0325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6765   -2.1612   -0.3169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4000    0.8901    0.7465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6964   -0.1749   -0.6289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6305    1.2151   -0.8244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1016   -2.1915    1.6480 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0938   -3.0207   -2.2172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6825   -1.4423   -2.4262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6510   -2.8649   -2.0370 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6955    1.0515    1.4983 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4546    1.9231    0.6205 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0065    0.9321    2.0248 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9469   -2.0573   -0.5646 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3745   -2.5676    1.3667 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6328   -0.8659    1.7405 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3227   -1.5587    0.2607 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 13  1  0  0  0  0
  2  9  1  0  0  0  0
  2 22  1  0  0  0  0
  3 10  1  0  0  0  0
  3 35  1  0  0  0  0
  4 13  2  0  0  0  0
  5 21  2  0  0  0  0
  6 22  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  7 27  1  0  0  0  0
  8 10  1  0  0  0  0
  8 28  1  0  0  0  0
  9 12  1  0  0  0  0
  9 29  1  0  0  0  0
 10 14  1  0  0  0  0
 10 30  1  0  0  0  0
 11 13  1  0  0  0  0
 11 16  2  0  0  0  0
 12 15  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 19  2  0  0  0  0
 15 20  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
 17 21  1  0  0  0  0
 17 36  1  0  0  0  0
 18 37  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
 19 21  1  0  0  0  0
 19 40  1  0  0  0  0
 20 41  1  0  0  0  0
 20 42  1  0  0  0  0
 20 43  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 24 44  1  0  0  0  0
 24 45  1  0  0  0  0
 24 46  1  0  0  0  0
 25 26  1  0  0  0  0
 25 47  1  0  0  0  0
 26 48  1  0  0  0  0
 26 49  1  0  0  0  0
 26 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5281485

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
6
5
7
4
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 -0.43
10 0.42
11 -0.12
12 0.14
13 0.71
14 -0.28
15 -0.28
16 -0.3
17 -0.14
18 0.14
19 -0.14
2 -0.43
20 0.14
21 0.54
22 0.71
23 -0.12
24 0.14
25 -0.29
26 0.14
3 -0.68
33 0.15
34 0.15
35 0.4
36 0.15
4 -0.57
40 0.15
47 0.15
5 -0.57
6 -0.57
7 0.14
8 0.28
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 24 hydrophobe
1 26 hydrophobe
1 3 acceptor
1 3 donor
1 4 acceptor
1 5 acceptor
1 6 acceptor
5 1 7 8 11 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
3

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
13

> <PUBCHEM_CONFORMER_ID>
005096CD00000001

> <PUBCHEM_MMFF94_ENERGY>
86.1638

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.597

> <PUBCHEM_SHAPE_FINGERPRINT>
10319926 262 18268130004397443034
10411042 1 18264771145691315123
1100329 8 18338804515269294587
11132069 177 18341905081882305823
11680986 33 18124035895308730337
11963148 33 16683723122074837175
12035758 1 18410865377888156819
12422481 6 18127440971230425099
12553582 1 18336848440801680429
12633257 1 18341628009051908097
12788726 201 18261971682187022966
13140716 1 18340490083263062233
13402501 40 18342737394783000036
138480 1 15743313425112584389
14117953 113 18337393730161031917
14142880 1 18130514016008832497
14251751 93 18262795147545005234
14790565 3 18265910059797652305
15042514 8 18409731755123947162
15927050 60 17620752791684821101
17492 89 17905326578461797195
20600515 1 18200891620213891657
23366157 5 17683810182404912533
23402539 116 18343014497646884783
23557571 272 18272655593703448004
23559900 14 18412545431681752272
3178227 256 18262537956983046451
335352 9 18410293623177951423
4409770 3 18188480268867057589
5104073 3 18270967958912793106
57527358 35 15720547354513388829
59554788 191 18268715098637999495
59755656 215 18337954459489955198
70251023 43 17758397757516222819
7226269 152 18333447629883374654
9981440 41 17758954827273943112

> <PUBCHEM_SHAPE_MULTIPOLES>
499.85
9.79
4.36
1.17
13.17
1.66
-0.22
-4.99
2.7
-3.2
-0.43
0.2
-0.06
0.35

> <PUBCHEM_SHAPE_SELFOVERLAP>
1038.532

> <PUBCHEM_SHAPE_VOLUME>
282.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$