146152991
  -OEChem-06142410173D

 47 48  0     1  0  0  0  0  0999 V2000
   -0.0034   -1.7259    1.4884 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0995    0.0174   -0.7150 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3859   -0.7321   -0.0861 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8863    1.4206    1.9885 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1190    2.1309    1.3154 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8068   -0.9497    0.3758 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9834    0.9863   -0.8786 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4740   -1.6758    0.1234 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6484    0.2587   -1.1246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2721    0.7613    0.8440 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3749    0.7084   -0.4855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1524   -0.2013    1.1045 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1890   -0.8769    0.6141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9204    0.0815    0.2613 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8952   -2.0236    0.5353 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2012    1.9603   -2.0481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1158    0.5273   -0.3642 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2997    1.5568    0.7717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1671   -0.5587   -0.1282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0139   -0.7522   -1.3128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7077   -0.9135   -2.2792 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6873   -0.4322    1.3348 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8347    1.5689    0.0385 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5350   -2.3013   -0.7767 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2424   -2.3423    0.9616 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8398    0.9892   -1.1954 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6723   -0.2819   -2.0799 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6411    1.3333   -1.3448 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2059   -0.0008   -0.4154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5001   -1.2265    0.9280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8841   -0.1605    2.1693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1579   -0.0219   -0.8027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5777    1.1052    0.4488 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5699   -2.8068    1.2296 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8207   -1.6097    0.9467 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1244   -2.5036   -0.4226 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3001    2.5571   -2.2299 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0084    2.6704   -1.8453 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4362    1.4235   -2.9739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4837    0.2541   -1.2182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6193    1.4590   -0.6571 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1088    0.9895    1.6855 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5926    2.3873    0.7058 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2806    2.0260    0.9216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7967   -0.2894    0.7282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6813   -1.5069    0.1286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3230   -1.0564   -3.1365 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 11  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 13  1  0  0  0  0
  4  5  2  0  0  0  0
  4 10  1  0  0  0  0
  5 10  1  0  0  0  0
  6  8  1  0  0  0  0
  6 15  1  0  0  0  0
  6 22  1  0  0  0  0
  7  9  1  0  0  0  0
  7 16  1  0  0  0  0
  7 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 12  1  0  0  0  0
 10 17  1  0  0  0  0
 11 18  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 14  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 14  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 17 19  1  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 18 42  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 20  1  0  0  0  0
 19 45  1  0  0  0  0
 19 46  1  0  0  0  0
 20 21  3  0  0  0  0
 21 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146152991

> <PUBCHEM_CONFORMER_RMSD>
1.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
23
43
16
36
6
9
3
28
5
47
33
41
18
38
45
15
50
13
10
34
7
17
30
4
2
19
48
29
32
22
31
26
11
21
12
37
44
49
25
20
39
35
14
27
42
46
40
24
8

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.57
10 0.23
11 0.27
12 0.09
13 0.57
14 0.06
17 0.09
19 0.2
2 -0.81
20 -0.2
21 -0.18
3 -0.66
4 -0.21
47 0.18
5 -0.21
6 0.27
7 0.27
8 0.3
9 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 cation
1 21 hydrophobe
6 2 3 6 7 8 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
08B61E1F00000001

> <PUBCHEM_MMFF94_ENERGY>
32.4645

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10595046 47 18059856142806004667
10674148 151 11170186524480248816
10763959 59 16732986422564756518
10912923 1 18201160957623209875
11089746 13 16226039028947419253
12166972 35 18412831265850165920
12236239 1 18341891870747545791
12403259 415 16298397859407273715
12596602 18 18130784564283007837
12616971 3 18337686213075436545
12633257 1 17313667165695546632
12670546 56 18410014304000562112
13103583 49 8358254830938904937
13402501 40 16588015823507231421
13583140 156 16081378483093910393
13673619 4 15769489924491404323
13675066 3 16371304284637330554
13782708 43 16056883511473584743
13911852 28 17608646112180473242
14528608 73 18273217495373430824
14767858 380 18341891935404189887
15003188 100 17312820507150299655
17349148 13 18337398153496915282
18186145 218 18115326487284435970
19377110 9 18201449064525278379
200 152 18408886222735506249
20157964 124 18040433308471774742
20300324 65 18130792239853562049
20511986 3 18338222804661360219
21033648 29 16008752445839181397
21033650 10 17487086429715358152
21054139 6 18131066039312693471
21315759 148 14333413359035998439
21315763 76 18113898286062422132
21774942 28 17242149302786002869
21859007 373 16153690034041859815
22950370 63 9007052452980400130
2303208 19 14620797098000949373
235170 7 16128105437867300288
23559900 14 18260845782570499738
23590187 135 16630801115231448367
23590187 90 17530961397560342207
34797466 226 16845299357783482424
351380 180 17676207965815834837
351380 3 10375875151544168316
4325135 7 17346596412932919525
46194498 28 16128370514706146760
474 4 18114191851698839450
508706 21 16515965857252404997
5104073 3 18188220844474004346
5283156 175 18272086076929640863
5385378 56 13118544197073800089
59755656 215 14346063179645676370
633830 44 18119273708432330403
7226269 152 14201390578557244391
7495541 125 17060612296060753443
9971528 1 18186809041621417302

> <PUBCHEM_SHAPE_MULTIPOLES>
406.38
15.66
1.94
1.76
12.74
0.01
-0.07
-0.62
-5.62
-2.5
0.11
2.8
-0.64
-1.8

> <PUBCHEM_SHAPE_SELFOVERLAP>
806.18

> <PUBCHEM_SHAPE_VOLUME>
241.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
