51070119
  -OEChem-04272400213D

 64 66  0     0  0  0  0  0  0999 V2000
    0.3766   -2.2602    0.7512 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8618    2.6681   -0.8669 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7118   -1.4890   -2.0633 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5754   -0.8104   -1.7120 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6117   -1.4206    0.7940 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0343    0.2228   -0.4679 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6513    2.3831    1.0965 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4980    3.9714   -0.1003 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9738   -2.1480    0.4435 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3454    0.6715   -0.9546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4992    0.9142    0.6675 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3232    3.4278    0.8768 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5418    2.8974    0.1359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4741   -0.0315   -0.2576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6684    2.0900    0.1995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3347   -0.8391   -1.0889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0339   -1.2201   -0.5159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9812   -1.2226   -0.7770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0158    0.5067    0.9098 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2348   -0.7162   -0.8511 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0861   -1.4026   -0.0261 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5052   -1.4062    0.1808 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2747    4.2470    1.1101 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3916    3.6324   -1.2097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0297   -1.8756   -0.1289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0641   -0.1464    1.5579 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3652   -1.1037   -0.8749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5710   -1.3377    1.0387 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0254   -1.7126    1.4382 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7455   -1.1072   -0.6733 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2657   -1.4136    0.5841 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4057   -1.7165    1.6398 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9632   -0.5083   -2.9645 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0608   -1.7443    2.1085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4290    1.7590   -0.8419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4023    0.4701   -2.0316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9053    0.2471    1.2973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3040    1.3031    1.2979 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5829    3.8123    1.8676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1509    4.2386    0.3115 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1891    2.4937   -0.8229 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9939    2.0515    0.6708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5683    1.8398    1.9507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5705   -1.6529   -1.6862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6405    1.4393    1.3217 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4869    0.0368   -1.5836 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9904    5.0565    0.9255 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8370    3.3696    1.4507 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    4.5905    1.9308 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0958    4.4496   -1.4014 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9661    2.7197   -1.0122 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8221    3.4891   -2.1349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4248   -2.8029   -0.5334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4876    0.2738    2.4655 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9140   -0.8768   -1.8353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3877   -1.8458    1.5429 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3774   -1.9442    2.2803 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7381   -1.9618    2.6426 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4109   -1.3667   -3.3619 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3471    0.3956   -2.9055 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7701   -0.2953   -3.6735 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7243   -1.0051    2.8435 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7854   -2.7667    2.3889 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1550   -1.7027    2.0945 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 21  1  0  0  0  0
  2 15  2  0  0  0  0
  3 16  2  0  0  0  0
  4 30  1  0  0  0  0
  4 33  1  0  0  0  0
  5 31  1  0  0  0  0
  5 34  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 16  1  0  0  0  0
  7 12  1  0  0  0  0
  7 15  1  0  0  0  0
  7 43  1  0  0  0  0
  8 13  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 17  2  0  0  0  0
 10 14  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 11 15  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 13  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 13 41  1  0  0  0  0
 13 42  1  0  0  0  0
 14 18  2  0  0  0  0
 14 19  1  0  0  0  0
 16 17  1  0  0  0  0
 17 20  1  0  0  0  0
 18 25  1  0  0  0  0
 18 44  1  0  0  0  0
 19 26  2  0  0  0  0
 19 45  1  0  0  0  0
 20 21  2  0  0  0  0
 20 46  1  0  0  0  0
 21 22  1  0  0  0  0
 22 27  2  0  0  0  0
 22 29  1  0  0  0  0
 23 47  1  0  0  0  0
 23 48  1  0  0  0  0
 23 49  1  0  0  0  0
 24 50  1  0  0  0  0
 24 51  1  0  0  0  0
 24 52  1  0  0  0  0
 25 28  2  0  0  0  0
 25 53  1  0  0  0  0
 26 28  1  0  0  0  0
 26 54  1  0  0  0  0
 27 30  1  0  0  0  0
 27 55  1  0  0  0  0
 28 56  1  0  0  0  0
 29 32  2  0  0  0  0
 29 57  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 58  1  0  0  0  0
 33 59  1  0  0  0  0
 33 60  1  0  0  0  0
 33 61  1  0  0  0  0
 34 62  1  0  0  0  0
 34 63  1  0  0  0  0
 34 64  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
51070119

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
60
56
72
57
71
78
86
67
27
68
54
48
74
51
80
52
50
53
13
47
84
46
28
34
39
69
62
22
41
61
45
29
77
11
30
82
79
70
58
73
1
59
6
81
40
17
35
63
7
12
75
64
44
19
49
66
16
32
38
24
23
5
55
9
76
25
4
85
83
18
33
3
31
14
42
15
21
65
20
10
43
8
37
36
26

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
44
1 -0.02
10 0.44
11 0.36
12 0.3
13 0.27
14 -0.14
15 0.57
16 0.72
17 0.2
18 -0.15
19 -0.15
2 -0.57
20 -0.15
21 0.09
22 0.05
23 0.27
24 0.27
25 -0.15
26 -0.15
27 -0.15
28 -0.15
29 -0.15
3 -0.57
30 0.08
31 0.08
32 -0.15
33 0.28
34 0.28
4 -0.36
43 0.37
44 0.15
45 0.15
46 0.15
5 -0.36
53 0.15
54 0.15
55 0.15
56 0.15
57 0.15
58 0.15
6 -0.66
7 -0.73
8 -0.81
9 -0.41

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
13

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 7 donor
1 8 cation
1 9 acceptor
5 1 9 17 20 21 rings
6 14 18 19 25 26 28 rings
6 22 27 29 30 31 32 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <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>
2

> <PUBCHEM_CONFORMER_ID>
030B44A700000002

> <PUBCHEM_MMFF94_ENERGY>
100.98

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.753

> <PUBCHEM_SHAPE_FINGERPRINT>
10675989 125 18124319569214881244
11445158 3 18408595981324493559
11646440 116 18342174444998592090
12107698 1 18410009923170882649
12166972 35 17967533445946400382
13560911 43 18186518800696168044
13782708 43 17530680979293838195
14040221 8 17822846478229611525
14114211 68 18044111265488851748
14849402 71 18336267945696196188
14955137 171 17917998278531179067
15183329 4 11023821769594244371
15219463 3 14835581262049602731
15264996 151 18187075140858620016
15840311 113 16917348130865452579
15927050 60 17980762967040533958
18336668 15 18187922829757915396
19315092 285 16662595572691840170
19611394 137 18334016081516251851
19841028 212 18195521718422785919
20771845 171 17677898027252957261
21360443 120 18119528992783749380
21792965 106 10015046222288563587
24771293 8 17988350551203197704
25019877 29 17131823249239900670
3178227 256 18409454678610674299
4093350 32 17060346262066724796
437795 51 18189347916859230707
469060 322 18268437832190857449
58083652 198 18410851097591544953
59521660 218 18261104231399380861
6669772 16 18115302422540608897

> <PUBCHEM_SHAPE_MULTIPOLES>
650.43
18.43
4.28
1.84
15.33
6.61
0.55
-11.51
-4.23
-5.16
-0.9
-2.31
-0.53
-1.26

> <PUBCHEM_SHAPE_SELFOVERLAP>
1371.765

> <PUBCHEM_SHAPE_VOLUME>
366.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$