146152590
  -OEChem-06142410143D

 42 44  0     0  0  0  0  0  0999 V2000
    2.6715    2.5893    0.1316 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7361   -1.0549   -0.7665 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3584   -0.2675    2.0577 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8280    0.6438    1.3985 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1449    0.2732   -1.0494 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4712    2.5133   -0.3861 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5418   -0.3555    0.6154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7361   -1.3649   -0.1320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8795    0.0162    0.0537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0579   -0.7891   -1.3729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9470   -1.0224    0.3939 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1977    0.0490   -0.7685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2591   -0.6300   -0.1372 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0029    1.2497   -0.4270 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3386    1.2914   -0.1134 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4001    0.3355    0.0078 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0659    0.1831    1.2240 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7671   -0.4422   -1.0905 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4657   -1.5248    0.2438 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0987   -0.7471    1.3420 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7999   -1.3724   -0.9724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3330   -0.3131   -0.5703 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5004    3.2584   -0.0521 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5698   -2.5193    0.3699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9688   -1.7928    0.5269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3737   -2.2034   -0.4341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8123    0.1413   -1.0338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1894    0.9953    0.4442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7955   -0.3779   -2.0692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5140   -1.5839   -1.8951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0166   -1.1459    1.4812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6689   -2.0008   -0.0138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5064    1.2222   -1.0143 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7918    0.7798    2.0909 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2643   -0.3333   -2.0486 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6108   -0.8557    2.2944 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0787   -1.9703   -1.8361 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5290    4.3279    0.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2855   -0.0317   -0.9546 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5271   -2.0515    0.1195 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4109   -3.3729   -0.2979 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6292   -2.9168    1.3888 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 23  1  0  0  0  0
  2 12  2  0  0  0  0
  3  4  2  0  0  0  0
  3  7  1  0  0  0  0
  4  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 12  1  0  0  0  0
  5 33  1  0  0  0  0
  6 14  1  0  0  0  0
  6 23  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 11  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 13  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 14  1  0  0  0  0
 13 22  3  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 20  1  0  0  0  0
 17 34  1  0  0  0  0
 18 21  2  0  0  0  0
 18 35  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 19 24  1  0  0  0  0
 20 36  1  0  0  0  0
 21 37  1  0  0  0  0
 22 39  1  0  0  0  0
 23 38  1  0  0  0  0
 24 40  1  0  0  0  0
 24 41  1  0  0  0  0
 24 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146152590

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
35
28
6
50
22
72
23
18
59
4
9
42
46
68
10
74
38
7
26
27
49
44
61
63
29
24
8
53
41
30
36
20
17
40
66
19
13
33
12
34
76
71
3
56
5
14
75
65
58
57
77
54
15
39
11
62
21
37
73
60
43
67
25
32
52
16
45
55
48
70
2
69
78
47
51
31
64

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.28
10 0.3
11 0.2
12 0.72
13 -0.2
14 0.14
15 0.09
16 0.05
17 -0.15
18 -0.15
19 -0.14
2 -0.57
20 -0.15
21 -0.15
22 -0.18
23 0.33
24 0.14
3 -0.21
33 0.37
34 0.15
35 0.15
36 0.15
37 0.15
38 0.15
39 0.18
4 -0.21
5 -0.73
6 -0.57
7 0.23
8 0.09
9 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 2 acceptor
1 22 hydrophobe
1 5 donor
5 1 6 14 15 23 rings
6 16 17 18 19 20 21 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
08B61C8E00000001

> <PUBCHEM_MMFF94_ENERGY>
35.2105

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.372

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 17748831812832109689
10674148 151 15502372309684851932
11186622 174 18412261757386451973
11211813 74 9583251518066269931
11456790 92 18201731652468166457
11719270 70 17917714613142675863
11796584 16 16877949359959976834
12107183 9 18342739619977297879
12166972 35 18059858380848281417
12236239 1 17989207075309500839
12403260 363 18272658961047706217
12422481 6 17772757061615416458
12553582 1 18412262822970858446
12616971 3 18059292167067498077
12633257 1 18338248123256407931
12788726 201 13840250491024308573
12916748 109 15051740785019179467
13533116 47 18343021137819194697
13673619 4 17749105573778641996
13685833 64 18334574641959744182
13782708 43 18040999596369464435
13911852 28 18337674088224984698
13914758 101 18410293580639858401
14347424 109 18342453763828107360
14461889 52 12319733700620483885
14617045 38 16153422840121766435
14739800 52 16844159246304832848
14790565 3 17689157129680783700
15042514 8 18195246603727670620
15183329 4 16515684416777395537
15188451 53 17989487403097329547
15475509 84 17846781776381803424
15885798 251 18410294692614440260
17349148 13 17846502551803736205
173720 79 17203330044076589085
17492 89 18195250154922209139
1813 80 18410865334970405036
18222031 100 18341341032533307900
20028762 73 18131072632040221599
20567600 234 16128651959797076706
20739085 24 18341898524026706612
20832881 197 18260550017514512666
21304303 94 14273730733914116776
21304304 249 18412827971104094431
21315764 268 17132110238616768753
21344244 181 13045939058508053040
21344244 78 17917705812359151672
21521721 280 8862935091588035863
2215653 11 17458343061456561187
22950370 63 18336272275755953326
23559900 14 16878515656246731493
249057 25 17918002698179296545
2838139 119 12319447746040433994
34797466 226 16008752437386611670
4325135 7 12679460898373218673
4340502 62 14117802405287720573
437815 12 18259985955053980041
465052 167 18408891749868182638
5104073 3 18129108990609767731
56633871 153 18201152170458271606
59755656 215 17603300441301348179
6394761 36 17822007589274602127
7970288 3 18335139757194589154
8509985 295 17417815079514523688
8863177 126 17968670443769641955

> <PUBCHEM_SHAPE_MULTIPOLES>
462.25
18.4
2.38
1.27
24.87
1.87
-0.3
-11.81
-1.86
-3.69
0.08
-0.03
-0.19
-0.18

> <PUBCHEM_SHAPE_SELFOVERLAP>
978.766

> <PUBCHEM_SHAPE_VOLUME>
259.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
