16395151
  -OEChem-04232419313D

 60 64  0     1  0  0  0  0  0999 V2000
   -1.1279   -2.9511   -0.4910 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1196    1.0543   -0.7171 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3695    1.1359    1.5318 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0481    0.6462   -3.3996 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2199    2.6288    0.9583 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0486    0.7130   -2.0041 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8416   -1.6640    0.0813 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8237   -0.6260   -0.5343 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6534   -1.3399   -0.1784 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0305    0.1297    0.1632 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1583   -1.0264    0.1600 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3916    0.8179   -0.1790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2578   -1.7133    1.5650 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5409    0.4649   -0.1003 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0660    1.1114   -0.5284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7569   -1.3831    1.5994 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6006   -2.3133    0.5520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9618   -0.7601   -2.0644 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4371   -0.6113    0.4995 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0613   -2.0418    0.2071 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8710    1.8798    0.4546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2668   -0.0266    0.0826 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8548    0.4649   -1.5815 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3643    2.1049    0.6773 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4974   -0.3319    1.2800 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9488    1.0563    1.6170 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2530   -0.0449   -1.0167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5148    0.9642    0.9350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6988    1.6615    0.4306 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8263   -1.4967   -1.2525 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8786    0.2522    1.2459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5331   -1.9575   -0.2909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5234    1.0125    0.8924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0257    1.5460   -0.7003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7231   -0.9707    2.1657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0772   -2.6943    2.0181 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1843    1.0892   -1.6158 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2810    2.1389   -0.2153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3312   -2.2509    1.9459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9230   -0.5901    2.3340 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3731   -3.3492    0.2780 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4640   -2.2332    1.6376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4277   -1.7092   -2.3507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5737    0.0450   -2.4832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9876   -0.7152   -2.5617 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2355   -2.2512   -0.8555 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6922   -2.7431    0.7666 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3576    2.0334    1.4133 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5050    2.6584   -0.2264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7119   -3.6346    0.0596 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0448    0.2306   -2.2923 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9223    2.1422   -0.2636 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5151    3.0985    1.1200 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0745   -1.1465    1.7115 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6663    1.2698    2.6544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8050    0.1226   -1.9985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8419   -0.9667   -1.0298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9833    1.2554    1.8237 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6293    2.0354    1.7951 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9773    0.8454   -3.6048 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 50  1  0  0  0  0
  2 27  1  0  0  0  0
  2 29  1  0  0  0  0
  3 26  1  0  0  0  0
  3 59  1  0  0  0  0
  4  6  1  0  0  0  0
  4 60  1  0  0  0  0
  5 29  2  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
  7 13  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 18  1  0  0  0  0
  9 10  1  0  0  0  0
  9 17  1  0  0  0  0
  9 30  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 31  1  0  0  0  0
 11 16  1  0  0  0  0
 11 22  1  0  0  0  0
 11 32  1  0  0  0  0
 12 15  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 16  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 19  1  0  0  0  0
 14 21  1  0  0  0  0
 14 23  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 20  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 19 20  1  0  0  0  0
 19 25  2  0  0  0  0
 20 46  1  0  0  0  0
 20 47  1  0  0  0  0
 21 24  1  0  0  0  0
 21 48  1  0  0  0  0
 21 49  1  0  0  0  0
 22 27  1  0  0  0  0
 22 28  2  0  0  0  0
 23 51  1  0  0  0  0
 24 26  1  0  0  0  0
 24 52  1  0  0  0  0
 24 53  1  0  0  0  0
 25 26  1  0  0  0  0
 25 54  1  0  0  0  0
 26 55  1  0  0  0  0
 27 56  1  0  0  0  0
 27 57  1  0  0  0  0
 28 29  1  0  0  0  0
 28 58  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
16395151

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.68
11 0.14
14 0.2
19 -0.28
2 -0.43
20 0.14
22 -0.28
23 0.33
25 -0.29
26 0.42
27 0.42
28 -0.14
29 0.71
3 -0.68
4 -0.34
5 -0.57
50 0.4
51 0.06
54 0.15
58 0.15
59 0.4
6 -0.51
60 0.4
7 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 1 acceptor
1 1 donor
1 3 acceptor
1 3 donor
1 4 anion
1 5 acceptor
1 6 acceptor
5 2 22 27 28 29 rings
5 7 8 11 13 16 rings
6 14 19 21 24 25 26 rings
6 7 8 9 10 12 15 rings
6 9 10 14 17 19 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
5

> <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>
00FA2B8F00000001

> <PUBCHEM_MMFF94_ENERGY>
78.4814

> <PUBCHEM_FEATURE_SELFOVERLAP>
61.093

> <PUBCHEM_SHAPE_FINGERPRINT>
10369192 42 13769644376921096430
10906281 52 18260835920897975824
11069576 57 13829589591822148596
11089746 13 18201431488996889233
11763715 3 8790325628454769363
12120059 20 9942648917178875549
12236239 1 17988914553524073391
12403259 118 18114464568984344323
12422481 6 17385716972324660645
12616971 3 16587739867115011180
12633257 1 16950278541838560778
12788726 201 18335997367241718557
13140716 1 18116146864840461544
13224815 77 18041841839218508110
13583140 156 17988358295034968491
13726171 33 17534656933599006300
14347332 77 9655312435559097672
14790565 3 18413385432453100417
14950920 106 14996284721434147245
15142383 8 15719657789134058220
15238133 3 18333455343729047240
15840311 113 18198908016276988993
1601671 61 18041009456928372805
17134984 74 12103262903527010357
17980427 23 17969771072842775612
18222031 100 9151172047729618277
20511986 3 17988061344995229889
20715895 44 18342172233153770801
20775438 99 8789442557498500769
21033648 144 18335691720731709503
21033648 29 18342471356324978785
21304253 335 18409729551684132263
21421861 104 18042107796641916066
21452121 103 18411132507046578466
22149856 69 18263099768691039035
22182313 1 17605256398702454767
23503953 91 17603865632636561818
23559900 14 18041570143751039890
2838139 119 18060127761191941657
335352 9 18411695474934327214
3472631 163 17917423254765422596
34797466 226 17132113559275197757
34934 24 18201430393769588211
350125 39 18263646173691905188
3633792 109 15913057469033308476
3680242 22 17603861161549278922
4340502 62 18113620062950766563
465052 167 11746940849707134944
5104073 3 18261112950747345603
513532 50 17917997153128506734
57527293 21 16443356398582013531
57724786 102 18114179795952928220
59682541 52 15841558426986862460
633830 44 18341896345950500820
7970288 3 7925639915990019040
9981440 41 18411140230205028611

> <PUBCHEM_SHAPE_MULTIPOLES>
562.48
13.33
2.43
1.85
6.61
0.47
-1.23
-9.16
2.69
0.49
0.6
-1.81
-0.27
-0.35

> <PUBCHEM_SHAPE_SELFOVERLAP>
1225.899

> <PUBCHEM_SHAPE_VOLUME>
303.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$