10127315
  -OEChem-08092309073D

 74 74  0     1  0  0  0  0  0999 V2000
   -2.2169    0.3876   -1.7791 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0521    0.7477    1.7607 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8694    0.8805   -0.1612 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3279   -0.8498   -1.5290 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2331   -0.8825   -0.4871 N   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3677    1.1458    0.2508 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5944   -0.3714   -0.1883 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5931    0.2730    0.1684 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4861    1.5209    0.1322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5461   -1.1722    0.1170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8607    1.2459    0.7254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4847    0.0316    0.0528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0529    1.5318   -0.2186 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2249    3.0543   -0.0163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3984   -2.0883   -0.4126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3351    0.6060   -0.5763 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9113    0.6082    0.5397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8924    3.8729   -0.7010 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5631    3.4604   -0.6633 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2700    3.4578    1.4715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0497   -3.2313   -1.1860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1842   -2.4680    1.0492 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5263   -1.3052    0.4342 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0198   -2.7642    0.3082 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4294   -0.5376   -1.6294 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8872   -1.0645   -0.1751 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6077   -2.9198    0.8816 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9551   -3.7989    0.9451 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7838   -0.1253    0.1838 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6299    0.8558    1.3078 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0490   -0.1013   -0.6050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3795    0.0812    1.2244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0120    2.3433    0.6825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6038    1.8737   -0.9018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0668   -1.9762   -0.4116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4839   -1.4485    1.1739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7685    1.0660    1.8034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5075    2.1207    0.5980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7129    0.2670   -0.9946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4362   -0.2115    0.5399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0209    1.3491   -1.2930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4224   -1.9184   -0.8796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5641    1.2433    1.2427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8627    3.7213   -0.2163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6774    4.9471   -0.6616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9943    3.5963   -1.7565 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4038    2.9273   -0.2066 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5675    3.2314   -1.7349 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7521    4.5340   -0.5508 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2785    4.5503    1.5723 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1758    3.1035    1.9725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6021    3.0953    2.0244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3153   -4.0307   -1.3428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8919   -3.6919   -0.6597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3835   -2.9074   -2.1782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5285   -3.3494    1.0752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0840   -2.7851    1.5824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6556   -1.7177    1.6412 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5795   -1.0894    1.5076 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9538   -3.0408   -0.7519 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6995    0.3985   -2.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3823   -0.7731   -1.8411 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0503   -1.3304   -2.0517 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1270   -1.7261   -1.0068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1179   -2.3063    0.3398 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5769   -2.6326    1.9381 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2692   -3.9589    0.8061 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9431   -3.7882    0.4745 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5510   -4.8110    0.8344 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0853   -3.6022    2.0147 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6380    1.8806    0.9219 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4492    0.7464    2.0265 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7021    0.7295    1.8677 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7084    0.9151   -0.6683 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  2  0  0  0  0
  2 17  2  0  0  0  0
  3 31  1  0  0  0  0
  3 74  1  0  0  0  0
  4 31  2  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  5 15  1  0  0  0  0
  6 13  1  0  0  0  0
  6 16  1  0  0  0  0
  6 43  1  0  0  0  0
  7 17  1  0  0  0  0
  7 23  1  0  0  0  0
  7 25  1  0  0  0  0
  8  9  1  0  0  0  0
  8 16  1  0  0  0  0
  8 32  1  0  0  0  0
  9 11  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 12  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 11 12  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 13 14  1  0  0  0  0
 13 17  1  0  0  0  0
 13 41  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
 15 22  1  0  0  0  0
 15 42  1  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 19 47  1  0  0  0  0
 19 48  1  0  0  0  0
 19 49  1  0  0  0  0
 20 50  1  0  0  0  0
 20 51  1  0  0  0  0
 20 52  1  0  0  0  0
 21 53  1  0  0  0  0
 21 54  1  0  0  0  0
 21 55  1  0  0  0  0
 22 56  1  0  0  0  0
 22 57  1  0  0  0  0
 22 58  1  0  0  0  0
 23 24  1  0  0  0  0
 23 26  1  0  0  0  0
 23 59  1  0  0  0  0
 24 27  1  0  0  0  0
 24 28  1  0  0  0  0
 24 60  1  0  0  0  0
 25 61  1  0  0  0  0
 25 62  1  0  0  0  0
 25 63  1  0  0  0  0
 26 29  2  0  0  0  0
 26 64  1  0  0  0  0
 27 65  1  0  0  0  0
 27 66  1  0  0  0  0
 27 67  1  0  0  0  0
 28 68  1  0  0  0  0
 28 69  1  0  0  0  0
 28 70  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 30 71  1  0  0  0  0
 30 72  1  0  0  0  0
 30 73  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10127315

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
7
31
11
34
20
6
24
33
9
12
36
19
26
39
16
32
18
37
13
15
14
29
5
35
38
8
3
23
17
27
25
4
28
30
10
22
2
21

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.57
10 0.27
13 0.36
15 0.27
16 0.57
17 0.57
2 -0.57
23 0.44
25 0.3
26 -0.29
29 -0.12
3 -0.65
30 0.14
31 0.71
4 -0.57
43 0.37
5 -0.81
6 -0.73
64 0.15
7 -0.66
74 0.5
8 0.33

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
12.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 30 hydrophobe
1 4 acceptor
1 5 cation
1 6 donor
3 15 21 22 hydrophobe
3 24 27 28 hydrophobe
3 3 4 31 anion
4 14 18 19 20 hydrophobe
6 5 8 9 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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>
2

> <PUBCHEM_CONFORMER_ID>
009A87D300000001

> <PUBCHEM_MMFF94_ENERGY>
76.2493

> <PUBCHEM_FEATURE_SELFOVERLAP>
60.954

> <PUBCHEM_SHAPE_FINGERPRINT>
10006869 2 18339633439583957330
10290309 65 18265610975243687687
10864689 126 18341047419994855886
10940486 97 18411139169137207125
1100329 8 18338518654577112478
11135926 11 18335692811253008646
11513181 2 17622164993926888814
12107183 9 18341339899458760937
12166972 35 17676210148376769852
12422481 6 17775003531047523396
12516196 113 18413389830351677929
12553582 1 18336814317502590099
12788726 201 18264488382044502896
13004483 165 18192423070203505939
13402501 40 18335983146441120435
1361 2 18335142033664152472
13636023 51 16916797227483271102
13911987 19 18115329859408724596
14394314 77 18337398132650378265
14617045 38 18409732846314899627
14765038 42 18270133326708256995
14787075 74 18333729152400007838
14790565 3 18337112396812726820
14840074 17 18130783438848628204
14955137 171 17917714646980076812
15537594 2 18409730647170493615
15927050 60 17764309840254964884
17492 89 17976254639124143162
18608769 82 18342735231132501680
19319366 153 17968376745632894731
21033648 29 17560505300563272410
23557571 272 18200036127633105460
23559900 14 18340476877008792905
23622692 118 18128809932152946263
24771293 8 18198893902814124672
249057 3 18410855478331794213
335352 9 18411135836717105085
3633792 109 18337657682372612805
3737641 26 18339641122916238650
392239 28 18411698790384959218
4258327 124 17096670858379231908
4461854 278 17916596486963881991
463206 1 18334012787624585947
469060 322 18335709291343359768
5486654 2 18408047308042849174
59755656 215 18408043987790782998
7097593 13 18341325674247182989

> <PUBCHEM_SHAPE_MULTIPOLES>
599.55
13.95
4.55
1.29
2.06
0.67
-0.06
-3.54
-1.2
-0.19
0.49
0.45
-0.01
-0.57

> <PUBCHEM_SHAPE_SELFOVERLAP>
1194.037

> <PUBCHEM_SHAPE_VOLUME>
355.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
