146149744
  -OEChem-06142410133D

 46 49  0     1  0  0  0  0  0999 V2000
    1.8291   -0.8721    2.2208 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4194   -1.4573    0.0126 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6787   -1.4037    0.2735 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1462    2.7181   -0.6090 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9489    2.8700    0.3286 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8579    0.2144    0.6707 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9584    0.9323    0.3364 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7038    1.6953   -0.7561 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5915    2.3919    0.4298 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3556   -2.2061    0.8801 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8954   -3.2466   -0.0964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5939   -1.3714    1.2106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9398   -2.4816   -0.9046 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6675    1.4869   -0.0309 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7658    0.6958    0.8693 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6311    0.0103    0.1113 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7052    0.7382   -0.7984 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6985   -0.7952    1.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4995   -0.6857   -0.2163 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9281    0.4098    0.0600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2547   -0.8989   -1.5013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3307   -0.1437   -1.7486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7200    0.8224   -0.8026 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9244   -0.3591   -0.6976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5442    1.9231    1.0695 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7414   -0.9871   -1.3136 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0549   -2.6742    1.7810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3886   -4.0509    0.4642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1281   -3.6978   -0.7331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1383   -1.8169    2.0512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3373   -0.3366    1.4631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4831   -2.0184   -1.7864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7268   -3.1740   -1.2215 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3350    1.3521    1.6373 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3466   -0.0547    1.4185 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6275   -1.2320   -0.7268 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0294    0.7607   -0.4162 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0392   -0.6687   -0.6466 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0251    1.3228   -1.6720 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2766   -0.1862   -1.2049 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6286   -0.1631    0.9449 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3839    1.3364    0.4289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9378   -1.6358   -2.2267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8986   -0.2624   -2.6642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1758    2.2505    2.0312 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4659   -1.5442   -1.8603 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  2  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
  2 19  1  0  0  0  0
  3 10  1  0  0  0  0
  3 18  1  0  0  0  0
  3 36  1  0  0  0  0
  4  5  2  0  0  0  0
  4 14  1  0  0  0  0
  5 14  1  0  0  0  0
  6  7  1  0  0  0  0
  6 19  2  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 23  2  0  0  0  0
  9 25  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 27  1  0  0  0  0
 11 13  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 15  1  0  0  0  0
 14 17  1  0  0  0  0
 15 16  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 16 18  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 17 20  1  0  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
 19 21  1  0  0  0  0
 20 24  1  0  0  0  0
 20 41  1  0  0  0  0
 20 42  1  0  0  0  0
 21 22  2  0  0  0  0
 21 43  1  0  0  0  0
 22 23  1  0  0  0  0
 22 44  1  0  0  0  0
 24 26  3  0  0  0  0
 25 45  1  0  0  0  0
 26 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146149744

> <PUBCHEM_CONFORMER_RMSD>
1.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.57
10 0.3
12 0.37
13 0.37
14 0.23
15 0.09
16 0.06
17 0.09
18 0.57
19 0.49
2 -0.79
20 0.2
21 -0.14
22 -0.11
23 0.14
24 -0.2
25 0.04
26 -0.18
3 -0.73
36 0.37
4 -0.21
43 0.15
44 0.15
45 0.15
46 0.18
5 -0.21
6 -0.65
7 0.51
8 -0.34
9 -0.34

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 26 hydrophobe
1 3 donor
3 2 6 19 cation
3 7 8 23 cation
3 7 9 25 cation
5 2 10 11 12 13 rings
5 7 8 9 23 25 rings
6 6 7 19 21 22 23 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
08B6117000000001

> <PUBCHEM_MMFF94_ENERGY>
44.487

> <PUBCHEM_FEATURE_SELFOVERLAP>
48.285

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 14923943444494601327
10319926 262 13840533001035558347
10669705 176 18411698803170082407
10670039 82 18272931596686199297
10674148 151 18040999553931020040
10864689 126 18340199704804284048
10917259 69 18197501727830361760
11211813 128 9295290543816859528
11211813 163 18060416906674294583
11410812 94 15195011479213423064
1200032 147 18336270033487620083
12124843 1 18131059468255785005
12390115 104 18113617928009629171
12788726 201 17988363663781213665
13103583 49 11602811355728380903
13177829 20 11169914987783366190
13885169 86 18334297608475531501
13914758 101 18131071524428717030
14117953 113 18335421240223118948
14168556 18 9007048051319663566
14257110 125 18410012131031862417
14840074 17 17967811652527345549
14848178 5 10663822979304133393
14950920 106 13334734656776738837
15052358 14 18412550929356013638
15064981 113 17418105295256421972
15163728 17 18343867714828849799
15183329 4 18342458123842125490
15188451 53 12540702522758944785
15274700 208 13552057558899195940
15320295 40 15769493145801168370
15350500 55 17313937520960100869
15357212 105 16517680168000527172
15439362 3 18270121193262855767
15510800 12 11887659711301165669
15684389 69 9511450127279663578
15728490 51 8358251536878473432
16120349 67 18059584538323517209
17780758 139 11891328743275278663
190975 80 8862939468649982902
19377110 9 8430320156145130842
21033648 144 18113610158920049959
21033650 10 15769503032621037059
21315764 119 18272654558858981058
21585482 111 18044373830115324917
21987483 16 11959723851370406300
22864921 10 18042683901384618637
23198884 109 18201716297116141535
23389318 12 11671771690146136266
23559900 14 18201999950174443562
249057 25 18191839337246665939
249057 3 18411985763173145780
270888 7 18335416885426479977
2748736 6 18335973268064117601
2838139 119 18413388760804601037
3472631 163 18411417328192955973
34797466 226 15768909386614952521
38570 142 18186801378999185778
4098825 35 18272936041724409287
4144715 1 17972325272629616906
4173938 77 17386295401483584036
445580 204 18272090461563898489
474 4 18337945685414899963
4760202 70 7925042851638555074
4938544 92 11747200352217384271
508180 173 18131349721828703041
5104073 3 17531235205925621290
57035037 87 17917419978839831824
57724786 102 18261948557761426219
6126387 218 9439407909119303291
6431902 208 10663825191207399333
7808743 9 18411131463918054267
7970288 3 9655573020210869961
9689198 14 15502380024231904326
9953998 17 12829207763415623527

> <PUBCHEM_SHAPE_MULTIPOLES>
489.35
22.89
2.98
1.42
24.49
0
0.06
12.34
-8.7
-1.33
0.15
-0.51
-0.31
-0.38

> <PUBCHEM_SHAPE_SELFOVERLAP>
1034.023

> <PUBCHEM_SHAPE_VOLUME>
276.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
