60190933
  -OEChem-04162409083D

 45 47  0     1  0  0  0  0  0999 V2000
   -4.0458   -1.0032    0.3600 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0719   -1.5595   -3.1116 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7756   -2.3202    0.8919 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9322   -0.8019   -0.7642 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5530   -0.2284    0.0280 N   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9220    0.7080    2.9170 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4886   -0.0769   -0.5494 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8270   -0.2134   -1.2921 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2468   -0.5966    0.6822 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1826    1.3232   -0.4418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0656   -1.4675   -2.0980 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5475    1.4559   -0.1869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0666    0.1276    1.9228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6098    2.4593   -0.6059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6058    0.0241    1.6932 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1200    2.7246   -0.0959 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3886    0.2913   -0.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0374    3.7282   -0.5151 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3275    3.8608   -0.2601 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5706   -0.2545    1.2576 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0170   -0.2860   -1.1166 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3811   -1.3772    1.4250 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8276   -1.4088   -0.9492 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0096   -1.9543    0.3216 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8763   -3.1546    0.5005 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2170   -0.8348   -0.9170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1246    0.6495   -1.8980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1517   -1.6829    0.8100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0452   -1.4486   -2.5851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9942   -2.3739   -1.4879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6790    2.4035   -0.7792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6063   -0.3112    1.9762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9324   -0.0836    2.5441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6499    1.0600    1.3517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2522   -2.3713   -3.6155 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1822    2.8474    0.1028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6551    4.6132   -0.6365 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7728    4.8487   -0.1878 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0938    0.1855    2.1298 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8846    0.1260   -2.1143 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5146   -1.7934    2.4200 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3101   -1.8508   -1.8169 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3537   -3.1539    1.4863 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6794   -3.1767   -0.2439 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2798   -4.0668    0.4003 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  5  1  0  0  0  0
  1 15  1  0  0  0  0
  2 11  1  0  0  0  0
  2 35  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 13  3  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 26  1  0  0  0  0
  8 11  1  0  0  0  0
  8 27  1  0  0  0  0
  9 13  1  0  0  0  0
  9 28  1  0  0  0  0
 10 12  1  0  0  0  0
 10 14  2  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 16  2  0  0  0  0
 12 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 31  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 16 19  1  0  0  0  0
 16 36  1  0  0  0  0
 17 20  2  0  0  0  0
 17 21  1  0  0  0  0
 18 19  2  0  0  0  0
 18 37  1  0  0  0  0
 19 38  1  0  0  0  0
 20 22  1  0  0  0  0
 20 39  1  0  0  0  0
 21 23  2  0  0  0  0
 21 40  1  0  0  0  0
 22 24  2  0  0  0  0
 22 41  1  0  0  0  0
 23 24  1  0  0  0  0
 23 42  1  0  0  0  0
 24 25  1  0  0  0  0
 25 43  1  0  0  0  0
 25 44  1  0  0  0  0
 25 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60190933

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 1.33
10 -0.11
11 0.28
13 0.38
14 -0.15
15 0.11
16 -0.15
18 -0.15
19 -0.15
2 -0.68
20 -0.15
21 -0.15
22 -0.15
23 -0.15
24 -0.14
25 0.14
3 -0.65
31 0.15
35 0.4
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.65
40 0.15
41 0.15
42 0.15
5 -0.75
6 -0.56
7 0.11
8 0.31
9 0.49

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 2 acceptor
1 2 donor
1 3 acceptor
1 4 acceptor
1 6 acceptor
4 5 7 8 9 rings
6 10 12 14 16 18 19 rings
6 17 20 21 22 23 24 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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>
1

> <PUBCHEM_CONFORMER_ID>
039670D500000001

> <PUBCHEM_MMFF94_ENERGY>
67.7316

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.615

> <PUBCHEM_SHAPE_FINGERPRINT>
10369192 42 17171810481524593300
11578080 2 17701224093110804617
11640471 11 17698458950310749361
12107183 9 18339373963766814985
12363563 72 18334857178247142082
12422481 6 17914070711158860857
12553582 1 18411974767840772598
12633257 1 18337402586531230355
12788726 201 18044674009219973560
13140716 1 18267580209311949488
13533116 47 18118128189679778467
13583140 156 18048885383899638695
13911987 19 17680738066209418132
14844126 61 17978206289606760714
14866123 147 17975411309251870633
15042514 8 18048881788579865308
15219462 58 17538330401947347617
17349148 13 17917723417740846223
17492 89 18265340693157543579
17818456 19 17917163723235856081
1813 80 18342741797441126246
20505436 4 17554350363630997053
20832881 197 18114185203015580001
21033648 29 16844736309119348371
23419403 2 16122118674500238236
23526113 38 17458631158988116200
23559900 14 18336543927820854363
23598288 3 18193279581556685540
23598291 2 18057604467678188301
23728640 28 17761482596237583250
3380486 145 17914864661454339056
3421961 26 18409167753008871048
394222 165 17841163456040435816
463206 1 18114180826239229834
484985 159 17682111080737690674
621550 5 17458351831547541405
70251023 43 18260835847836208810
7097593 13 18197782304709936477
7970288 3 18336263453398431154
81228 2 18120917426966768972

> <PUBCHEM_SHAPE_MULTIPOLES>
490.77
8.21
3.71
2.07
1.21
3.72
0.13
-8.47
-1.51
-2.62
0.46
1.35
-0.89
-0.62

> <PUBCHEM_SHAPE_SELFOVERLAP>
1037.58

> <PUBCHEM_SHAPE_VOLUME>
276.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$