146149816
  -OEChem-06142410143D

 49 52  0     0  0  0  0  0  0999 V2000
    2.5765    3.8354    0.5865 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4018   -4.5156    0.3466 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0121   -1.0328    1.8297 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1859   -0.6397    0.9875 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3992    1.8700   -0.6316 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9549   -2.6414    0.5569 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9506   -2.3701   -0.4807 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7343    0.0182   -0.9998 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5766   -0.6080    0.5559 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2655    0.7225    0.5011 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0398   -1.6640   -0.3910 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8132    1.5741   -0.6792 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3130   -2.3558    0.0994 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8659    2.9959    0.0063 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4188    3.1405   -0.0126 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7362   -3.4175   -0.8234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0685   -1.3048    0.1530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6246    0.9814   -0.2299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7823    2.1512   -0.1281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2909   -1.1352   -0.4836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3947    2.0116   -0.1099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2060   -0.2408    0.2927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1556    4.4092    0.0667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1320   -3.3362    0.1680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3566    3.4198   -0.0489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8743    1.0581   -0.8552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5433    4.5488    0.0485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8174   -3.1892    1.2503 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0854   -4.2857   -1.5754 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0824    1.2746    1.4324 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3502    0.5787    0.4427 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2095   -1.2348   -1.3859 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2510   -2.4167   -0.5275 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0024    1.0653   -1.6296 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3723    2.5160   -0.6883 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1456   -2.7849    1.0945 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1230   -1.6256    0.2074 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7931    1.2364   -1.1412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2668   -0.3752    0.8165 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0524    1.0252   -0.1710 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4607    5.3014    0.1401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8660   -2.5306   -0.8821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2452    1.9727   -1.3087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4320    3.5744   -0.0306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9903    5.5364    0.1159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6870   -2.6651    2.2014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9766   -4.2530    1.4459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9235   -3.0675    0.6319 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3950   -5.0557   -2.2427 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2 24  2  0  0  0  0
  3  4  2  0  0  0  0
  3  9  1  0  0  0  0
  4  9  1  0  0  0  0
  5 12  1  0  0  0  0
  5 14  1  0  0  0  0
  5 38  1  0  0  0  0
  6 17  1  0  0  0  0
  6 24  1  0  0  0  0
  6 28  1  0  0  0  0
  7 20  1  0  0  0  0
  7 24  1  0  0  0  0
  7 42  1  0  0  0  0
  8 20  1  0  0  0  0
  8 26  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 13  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 16  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 15  1  0  0  0  0
 15 21  1  0  0  0  0
 15 23  2  0  0  0  0
 16 29  3  0  0  0  0
 17 20  2  0  0  0  0
 17 22  1  0  0  0  0
 18 19  1  0  0  0  0
 18 22  2  0  0  0  0
 18 26  1  0  0  0  0
 19 21  2  0  0  0  0
 19 25  1  0  0  0  0
 21 40  1  0  0  0  0
 22 39  1  0  0  0  0
 23 27  1  0  0  0  0
 23 41  1  0  0  0  0
 25 27  2  0  0  0  0
 25 44  1  0  0  0  0
 26 43  1  0  0  0  0
 27 45  1  0  0  0  0
 28 46  1  0  0  0  0
 28 47  1  0  0  0  0
 28 48  1  0  0  0  0
 29 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146149816

> <PUBCHEM_CONFORMER_RMSD>
1.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
36
1 -0.57
10 0.09
11 0.09
12 0.3
13 0.2
14 0.54
15 0.09
16 -0.2
17 0.12
2 -0.57
20 0.43
21 -0.15
22 -0.15
23 -0.15
24 0.69
25 -0.15
26 0.16
27 -0.15
28 0.3
29 -0.18
3 -0.21
38 0.37
39 0.15
4 -0.21
40 0.15
41 0.15
42 0.37
43 0.15
44 0.15
45 0.15
49 0.18
5 -0.73
6 -0.48
7 -0.55
8 -0.62
9 0.23

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 2 acceptor
1 29 hydrophobe
1 5 donor
1 7 donor
1 8 acceptor
5 6 7 17 20 24 rings
6 15 19 21 23 25 27 rings
6 8 17 18 20 22 26 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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>
08B611B800000001

> <PUBCHEM_MMFF94_ENERGY>
77.3733

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.784

> <PUBCHEM_SHAPE_FINGERPRINT>
10290309 65 16967735161910130020
10940486 97 17973456412423246548
1100329 8 18336538340459006577
11285246 1 18260552190810416426
11409948 41 17767671021975105903
114674 6 17614277092966225985
117089 54 18413114948203326662
12107183 9 18268727150843337409
12147406 95 18341615957669211694
13402501 40 17612305655748292561
1361 2 17762616596189690795
14114211 80 16677285451512748553
14444916 359 17404880150011288576
14659021 117 18265044739819262552
14866123 147 18196938773429050737
14931854 50 18115020934647178686
15274700 147 14166246466781137638
15320467 1 17833550476295527786
15927050 60 17332519078243300221
16067689 302 17831016090164189163
16090146 7 17551242765872497592
17492 89 18411418444594601294
17627616 140 17469882182154697303
17909252 39 18339645663123828472
19301676 85 18411128118287023127
19311894 1 18193842539915574234
20609170 109 13107811906286014854
20775530 9 18259702298228614712
21133410 32 16155713209222201218
21279426 13 18189598580262786727
23379529 103 18340208497081444854
23559900 14 18411410713521320171
23569914 152 18125405754339373687
23572383 38 18338782507445594824
25222932 49 17909547594625045861
2835820 90 17270054800731069206
325973 47 18409730689962079830
3383291 50 18194398879935568929
395649 100 18121789331868171366
4017518 198 17545320778753404516
404807 14 18411144649610629923
4280585 95 18262507118548135592
437795 70 18266467495007693402
4394409 98 17537967331192067925
4435113 14 17413598251403078958
463206 1 18117278279522151345
508706 21 18126285242496182030
5309563 4 18122908887084242381
56633871 153 18340497698746272577
57307002 29 17972889051116282828
613672 6 18266716095697253494
6433294 58 17975409432293165785
7970288 3 18340206392209918462

> <PUBCHEM_SHAPE_MULTIPOLES>
555.18
12.7
7.43
1.04
14.64
0.52
0.08
-16.88
-3.64
-2.45
0.02
0.77
-0.63
2.06

> <PUBCHEM_SHAPE_SELFOVERLAP>
1198.14

> <PUBCHEM_SHAPE_VOLUME>
302.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
