60383458
  -OEChem-04192400133D

 40 41  0     1  0  0  0  0  0999 V2000
    6.1079   -0.2522    0.7780 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6490    1.3339   -0.2367 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5409   -1.6485   -0.0998 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0632   -1.7081    0.8555 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7057   -0.0769   -0.0806 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -0.3066    1.0512 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5332   -0.8008    0.0313 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6492    0.2098    0.2608 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8015   -1.6341   -1.2122 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8571    0.4429    1.3775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9195   -0.5992    0.3475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1110    0.2629    0.1377 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9311    0.2699    0.3426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3707   -0.2965   -0.0765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9573    1.6491    0.1555 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9892    0.5341   -1.0060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4767    0.5304   -0.2729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0634    2.4761   -0.0411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3231    1.9169   -0.2552 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2848    0.1494   -1.4265 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9262   -0.3222   -0.3046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8640   -2.1304   -0.3252 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4635   -1.4672    0.8995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6779    0.8145   -0.5654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0009   -2.3602   -1.3803 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7457   -2.1815   -1.1214 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8706   -1.0020   -2.1050 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2045    0.0913    2.3545 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6056    1.5053    1.4665 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5999   -1.2609    1.3929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0001    2.1245    0.3495 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2004    0.9521   -1.6147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4847    0.1695   -0.4448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9455    3.5556   -0.0203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1839    2.5619   -0.4065 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6993    0.2087   -2.4224 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9126   -0.7216   -0.1198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8144   -3.2243   -0.3108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2357   -1.8435   -1.3148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5450   -1.8339    0.4799 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 21  1  0  0  0  0
  2  8  2  0  0  0  0
  3 14  1  0  0  0  0
  3 22  1  0  0  0  0
  4 11  2  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  5 24  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 30  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 23  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 13  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 12  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  2  0  0  0  0
 13 16  2  0  0  0  0
 14 17  2  0  0  0  0
 15 18  1  0  0  0  0
 15 31  1  0  0  0  0
 16 20  1  0  0  0  0
 16 32  1  0  0  0  0
 17 19  1  0  0  0  0
 17 33  1  0  0  0  0
 18 19  2  0  0  0  0
 18 34  1  0  0  0  0
 19 35  1  0  0  0  0
 20 21  2  0  0  0  0
 20 36  1  0  0  0  0
 21 37  1  0  0  0  0
 22 38  1  0  0  0  0
 22 39  1  0  0  0  0
 22 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60383458

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.28
10 0.48
11 0.54
12 0.09
13 -0.04
14 0.08
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.57
20 -0.15
21 -0.01
22 0.28
24 0.37
3 -0.36
30 0.37
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
37 0.15
4 -0.57
5 -0.73
6 -0.73
7 0.36
8 0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 donor
1 6 donor
5 1 13 16 20 21 rings
6 12 14 15 17 18 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
4

> <PUBCHEM_CONFORMER_ID>
039960E200000004

> <PUBCHEM_MMFF94_ENERGY>
52.4333

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.606

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 18121780789214752587
10591671 39 18411141354905951023
10638233 991 17531253889355339220
10670039 82 18339364059346019460
10912923 1 17676761011542990944
11089746 13 17894914044479817548
11315181 36 17531250594851308251
11524674 6 16343705465118305039
12091667 2 18333453148910861099
12107183 9 17611734613976070896
12166972 35 18339926016597590744
12236239 1 17966970530474049332
12403259 415 17846210085562486737
12596602 18 16588027892022902577
12616971 3 13758074129476652792
13668630 136 15841552968357430724
14573314 32 18059579053471003100
14840074 17 15936412247480713526
15048467 5 16950285109450068244
15183329 4 18335706022798789948
15778101 99 18270965648784948129
1601671 61 18408323255476017996
17844677 252 18341897428372215776
17980427 23 17967821548215865759
18681886 176 18412541050609765544
18927931 339 18411699924604874415
19489759 90 18411138039180525489
20281389 69 18040151795236309004
20567600 75 18059862744650689374
21033648 29 17846482756077916928
21150785 3 18339366370159133604
21267235 1 18336830896472290475
21315759 40 17894343381023589114
21709351 56 18412819214076909941
22061861 79 17132119026668397508
2297311 6 18343586261152505841
2303208 19 17775006812286310482
23081809 10 17894625950889730754
23402539 116 18408315601748967719
23522609 53 17822873982504258284
23557571 272 18343588456086444359
23559900 14 18343576348310276425
3004659 81 18262519187886720394
34797466 226 18059865016841681212
3545911 37 18271806800712311697
4325135 7 18409166619675542727
542803 24 17530964683315818632
54446538 1 18334013917295403892
59755656 215 18060138725979496382
6328613 192 18040723588706812676
7495541 125 9367049074317008730

> <PUBCHEM_SHAPE_MULTIPOLES>
419.31
18.15
1.93
1.03
14.99
0.11
-0.03
0.86
-2.66
-4.18
-0.2
1.43
-0.08
0.17

> <PUBCHEM_SHAPE_SELFOVERLAP>
882.194

> <PUBCHEM_SHAPE_VOLUME>
236.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$