5538
  -OEChem-09292103343D

 50 50  0     0  0  0  0  0  0999 V2000
    7.9771    1.3605    1.2056 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0179   -0.1979   -0.4553 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8985   -0.8278    0.4509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2893   -0.1446    0.3417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2320    1.3333    0.6841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7886    0.0349   -0.1949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2937    2.0538   -0.2721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9891    1.3313   -0.5415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0440   -2.2043   -0.2428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5692   -1.0620    1.9431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5083   -0.6272   -0.3835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9826    2.2290   -1.2236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3295   -0.0282   -0.1481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0053   -0.6280   -0.3145 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0542   -2.0591   -0.7977 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1560    0.0154   -0.0646 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5129   -0.4842   -0.1962 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5908    0.2676    0.0880 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9981   -0.1366   -0.0147 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2796   -1.5474   -0.4638 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9399    0.7689    0.3186 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4036    0.5527    0.2815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0140   -0.6424    0.9986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6796   -0.2503   -0.6803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8986    1.4761    1.7183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2337    1.7732    0.6161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0867    3.0492    0.1403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8051    2.2065   -1.2313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1395   -2.0954   -1.3294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1945   -2.8651   -0.0393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9367   -2.7302    0.1169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3750   -1.6103    2.4447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6532   -1.6522    2.0636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4207   -0.1195    2.4812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5376   -1.6384   -0.7717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2548    1.6874   -1.8330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4652    2.8562   -0.4912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4957    2.8978   -1.9256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3019    0.9745    0.2724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4004   -2.1365   -1.7926 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0427   -2.5078   -0.8824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5052   -2.7083   -0.1133 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0874    1.0471    0.2828 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6648   -1.4958   -0.5452 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4234    1.2885    0.4323 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9690   -1.6876   -1.5049 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3319   -1.8283   -0.3970 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7428   -2.2676    0.1642 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6417    1.7560    0.6690 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9535    1.2662    1.2202 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  1 50  1  0  0  0  0
  2 22  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4  5  1  0  0  0  0
  4 23  1  0  0  0  0
  4 24  1  0  0  0  0
  5  7  1  0  0  0  0
  5 25  1  0  0  0  0
  5 26  1  0  0  0  0
  6  8  2  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 12  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 13  2  3  0  0  0
 11 35  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 14  1  0  0  0  0
 13 39  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  3  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 16 17  1  0  0  0  0
 16 43  1  0  0  0  0
 17 18  2  3  0  0  0
 17 44  1  0  0  0  0
 18 19  1  0  0  0  0
 18 45  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  3  0  0  0
 20 46  1  0  0  0  0
 20 47  1  0  0  0  0
 20 48  1  0  0  0  0
 21 22  1  0  0  0  0
 21 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5538

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
13
9
8
7
6
4
3
11
10
2
16
15
14
5
12

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.65
11 -0.15
12 0.14
13 -0.15
14 -0.14
15 0.14
16 -0.15
17 -0.15
18 -0.15
19 -0.14
2 -0.57
20 0.14
21 -0.14
22 0.71
3 0.14
35 0.15
39 0.15
43 0.15
44 0.15
45 0.15
49 0.15
50 0.5
6 -0.14
7 0.14
8 -0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 15 hydrophobe
1 2 acceptor
1 20 hydrophobe
3 1 2 22 anion
3 3 9 10 hydrophobe
6 3 4 5 6 7 8 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
4

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
000015A200000001

> <PUBCHEM_MMFF94_ENERGY>
57.506

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.578

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18408041805625286114
10299344 5 16732702749319027312
10369192 42 18060137639210216085
10411042 1 18048599511473347115
11315181 36 17095245847600227043
12091667 2 18408603677768886191
125118 31 18411139152194987144
12596602 18 18186516584260298544
13073987 5 18114458964363083922
13288520 33 9007054669695188511
13403585 85 18334012783218296421
13964095 4 11743843559832487728
14251764 18 18040433296172194750
14844126 61 17749682899905943227
14849402 71 17459482207248936444
14933364 13 18411700980791990436
15183329 4 13398631636758458276
15461852 350 17775559862825366501
15716309 27 14634868652208420552
17093844 174 18408884044997202769
17780758 139 17167867474271462427
17844677 252 18409174306949753124
18006028 8 11818994084749090758
18927931 339 18114188544991103599
19377110 9 16805597049893460672
19489759 90 17676488350050115833
20281389 69 18412542124688965640
21033648 29 18271794744348871608
23402539 116 17967814959926112487
4073 2 18187372038472027666
5104073 3 18115306661609922522
5758199 1 17748545948783970546
59682541 35 18410014372772968555
636775 72 18270963441293785577
9953998 17 18333733511897444761

> <PUBCHEM_SHAPE_MULTIPOLES>
441.01
22.91
1.98
1.03
39.07
0.1
0.29
5.41
5.11
-2.55
-0.38
-0.65
-0.02
1.55

> <PUBCHEM_SHAPE_SELFOVERLAP>
887.124

> <PUBCHEM_SHAPE_VOLUME>
258.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$