72675030
  -OEChem-04192407093D

 70 75  0     1  0  0  0  0  0999 V2000
    5.6433   -1.7614   -2.2737 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6413   -1.3058    1.6726 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2816    5.6814    0.7552 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7488   -0.2108   -0.2536 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2610   -2.2233   -0.5002 N   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0221   -1.1522    0.0792 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6093    1.5052   -0.2678 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2187   -0.7751   -0.5315 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9840   -1.0710   -0.4478 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8747   -2.2014   -1.0247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3647   -0.9571   -1.1980 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1860   -1.4400    0.8282 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7831    0.2615   -0.3203 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6750   -3.1411    1.2653 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0020   -0.9594   -0.7447 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3174   -2.6333    0.9020 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1494    0.2322   -0.4546 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8538   -4.0345    2.4615 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0163   -4.5932    1.0755 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3765    1.5851   -0.0254 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5504    2.3509   -0.0044 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5095   -0.9256   -2.1910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3367   -1.0930    0.4993 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1514    2.2318    0.2367 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9924    1.9296   -0.2210 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5506    3.7267    0.2553 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1393    3.6071    0.4979 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3217    4.3417    0.5055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6246   -0.6316   -0.4605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3510   -0.3069   -1.6062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2842   -0.8151    0.7548 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5257    6.3781    0.7491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7368   -0.1654   -1.5367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6701   -0.6735    0.8244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3964   -0.3486   -0.3212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3587   -0.4121    1.0206 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4046   -3.1811   -0.8662 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9203   -2.0954   -2.1159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837    0.0050   -1.6687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5899   -1.7621   -1.9053 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2352   -2.4855    1.1466 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3202   -0.7885    1.6967 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4678   -2.4161    1.1311 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8830   -0.9177   -0.0984 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0440   -1.8145    1.5787 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5913   -3.4367    1.0818 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9767   -4.3300    3.0240 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7473   -3.9053    3.0600 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0181   -4.8341    0.7417 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2493   -5.2652    0.7108 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8222    0.0825   -2.4845 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7640   -1.2549   -2.9212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7852    1.6835    0.2393 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1914    2.3530    0.7673 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6685    1.0924   -0.3937 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1450    2.6816   -0.9999 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4982    4.2499    0.2514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8095    4.1000    0.6957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8180   -0.6274   -1.4536 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9636   -1.7241   -3.1910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8492   -0.1614   -2.5594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7926   -1.0676    1.6835 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3077    7.4289    0.9666 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9994    6.3499   -0.2382 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1922    6.0213    1.5418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2973    0.0877   -2.4325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1198   -0.8295    1.7992 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4356   -0.2631    0.8904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2188   -1.4386    1.3761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0194    0.3303    1.7509 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  1 60  1  0  0  0  0
  2 23  2  0  0  0  0
  3 28  1  0  0  0  0
  3 32  1  0  0  0  0
  4 35  1  0  0  0  0
  4 36  1  0  0  0  0
  5 10  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 23  1  0  0  0  0
  7 17  1  0  0  0  0
  7 21  1  0  0  0  0
  7 25  1  0  0  0  0
  8 23  1  0  0  0  0
  8 29  1  0  0  0  0
  8 59  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 37  1  0  0  0  0
 10 38  1  0  0  0  0
 11 39  1  0  0  0  0
 11 40  1  0  0  0  0
 12 41  1  0  0  0  0
 12 42  1  0  0  0  0
 13 17  2  0  0  0  0
 13 20  1  0  0  0  0
 14 16  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 14 43  1  0  0  0  0
 15 17  1  0  0  0  0
 15 22  1  0  0  0  0
 15 44  1  0  0  0  0
 16 45  1  0  0  0  0
 16 46  1  0  0  0  0
 18 19  1  0  0  0  0
 18 47  1  0  0  0  0
 18 48  1  0  0  0  0
 19 49  1  0  0  0  0
 19 50  1  0  0  0  0
 20 21  2  0  0  0  0
 20 24  1  0  0  0  0
 21 26  1  0  0  0  0
 22 51  1  0  0  0  0
 22 52  1  0  0  0  0
 24 27  2  0  0  0  0
 24 53  1  0  0  0  0
 25 54  1  0  0  0  0
 25 55  1  0  0  0  0
 25 56  1  0  0  0  0
 26 28  2  0  0  0  0
 26 57  1  0  0  0  0
 27 28  1  0  0  0  0
 27 58  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 30 33  1  0  0  0  0
 30 61  1  0  0  0  0
 31 34  2  0  0  0  0
 31 62  1  0  0  0  0
 32 63  1  0  0  0  0
 32 64  1  0  0  0  0
 32 65  1  0  0  0  0
 33 35  2  0  0  0  0
 33 66  1  0  0  0  0
 34 35  1  0  0  0  0
 34 67  1  0  0  0  0
 36 68  1  0  0  0  0
 36 69  1  0  0  0  0
 36 70  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
72675030

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
49
1 -0.68
10 0.27
11 0.22
12 0.22
13 -0.16
14 -0.19
15 0.45
16 0.37
17 -0.33
18 -0.2
19 -0.2
2 -0.57
21 -0.15
22 0.28
23 0.69
24 -0.15
25 0.26
26 -0.15
27 -0.15
28 0.08
29 0.12
3 -0.36
30 -0.15
31 -0.15
32 0.28
33 -0.15
34 -0.15
35 0.08
36 0.28
4 -0.36
43 0.1
47 0.1
48 0.1
49 0.1
5 -0.81
50 0.1
53 0.15
57 0.15
58 0.15
59 0.37
6 -0.51
60 0.4
61 0.15
62 0.15
66 0.15
67 0.15
7 0.05
8 -0.55
9 0.16

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
13
1 1 acceptor
1 1 donor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 cation
1 7 cation
1 8 donor
4 6 9 11 12 rings
5 7 13 17 20 21 rings
6 20 21 24 26 27 28 rings
6 29 30 31 33 34 35 rings
6 5 9 10 13 15 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
36

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0454EED600000002

> <PUBCHEM_MMFF94_ENERGY>
122.739

> <PUBCHEM_FEATURE_SELFOVERLAP>
66.151

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 18267021653014950994
10675989 125 18126848424220036336
11136131 41 18194670682292819688
11456790 92 18188496766448137761
11720765 8 18410003330058908497
12166972 35 17846504720762038841
12788726 201 18192723250206278834
13140716 1 17906166601329499280
13540713 5 17755598049246384230
13560911 43 18413110554867910137
13636023 51 17458354038934807134
13782708 43 17894627029312436123
13835254 42 18122897639134736770
13878862 14 18338218462877043421
14294032 229 16270551568341317067
14400156 413 18114172038593373357
14415360 78 17977091689711648324
15081414 286 18271252715366031420
15183329 4 18342182146513458311
15264996 151 18334289834141802816
15419008 47 18186241719523625973
15439362 3 18126850636064630181
15483637 11 18195811774127098997
19301679 30 18050844412731213834
19302320 297 18198643051328761873
19311894 1 17907861704535961265
21033648 29 17823697663015987609
2132832 1 18131356271922536009
21344244 78 18264191540482318634
22122407 14 18271260404175006817
23559900 14 18341053016390308451
3178227 256 18337950216067768584
3534868 343 18191599549286041886
376196 1 17623851627810627300
3882209 13 18266165150399192088
4073 2 18116156756445952707
4625314 4 18410289238976944759
58902169 19 17847061104243293053
6058803 2 17842536720774019783
6086070 43 18190724355489061237
6697151 62 18411972564290317267
70251023 43 18129112139005509406
9658208 31 17604435218842463859

> <PUBCHEM_SHAPE_MULTIPOLES>
697.46
18.58
6.64
1.61
54.21
10.7
0.23
-12.47
-0.04
-15
-4.04
-1.16
-1.39
-0.89

> <PUBCHEM_SHAPE_SELFOVERLAP>
1518.044

> <PUBCHEM_SHAPE_VOLUME>
382.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$