71463554
  -OEChem-04242409053D

 67 71  0     0  0  0  0  0  0999 V2000
  -10.5404   -1.1034    1.7117 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9624   -2.9396    0.6261 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1352   -1.0156   -0.3722 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.7875   -1.7448   -1.3851 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6089    1.4986   -0.9608 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6437    0.3165   -0.4417 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0200    0.4449    0.5063 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7916    1.0019    2.8396 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8201    0.1943    1.9901 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.4557   -2.0762   -1.3028 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3155    1.9127   -0.4451 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0583    1.5372   -0.1928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6499    3.2183   -0.8050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3131    0.9453   -0.3243 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5887    1.6385    1.0894 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9243    1.2711    1.3287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6451    1.2833   -0.5635 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8576    1.0715   -1.2310 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7414    0.7991    0.2886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9819    3.5564   -1.0441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9795    2.5888   -0.9236 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1848    0.7080   -0.9848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6086    4.2823   -0.9422 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5154    1.3483    2.5867 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4755    0.5653    1.7698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0223    0.4706   -0.6397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8333   -0.7622   -0.4610 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8246   -0.2966    1.1356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1704   -0.6665   -0.0752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9322   -1.8228    0.0934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2580   -2.0143   -0.6782 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8311    0.0633   -0.2121 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8139   -1.1431    1.6361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3567   -3.0749   -0.1237 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8160   -1.2699   -0.5586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0197   -3.1706   -0.5094 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8268   -0.4234   -1.0591 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8095   -1.6299    0.7890 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3618   -1.7199    0.5061 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0607   -2.0171   -0.8012 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1349   -1.8252   -1.8598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0560   -0.0747   -0.0437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0272    2.0020    1.9104 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4668    0.9834   -2.2421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2597    4.5689   -1.3250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9854    2.9287   -1.1250 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7897    0.3465   -1.8143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0475    5.2441   -1.2301 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1172    4.0179   -1.7182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0878    4.4408    0.0077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3026   -0.5910   -0.1374 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9625    1.7014    3.4523 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0620    0.1793    2.9764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6275    0.3042    0.1020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2328   -2.1358   -1.0148 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1094    0.7540   -0.6353 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8156   -1.4363    2.6830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9331   -3.9875    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5744   -4.1454   -0.6866 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8331   -0.1320   -2.1060 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5439   -2.3084    1.2129 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2756   -1.3314    0.0296 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0685   -3.0498   -0.4323 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9497   -2.4959   -2.7066 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0887   -0.8048   -2.2565 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1553   -1.9935   -2.0393 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5098   -3.0359   -0.9639 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 39  1  0  0  0  0
  2 39  1  0  0  0  0
  3 39  1  0  0  0  0
  4 35  1  0  0  0  0
  4 40  1  0  0  0  0
  5 26  2  0  0  0  0
  6 17  1  0  0  0  0
  6 26  1  0  0  0  0
  6 51  1  0  0  0  0
  7 19  2  0  0  0  0
  7 25  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  2  0  0  0  0
  9 25  1  0  0  0  0
  9 28  1  0  0  0  0
  9 53  1  0  0  0  0
 10 41  1  0  0  0  0
 10 66  1  0  0  0  0
 10 67  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 12 15  2  0  0  0  0
 12 18  1  0  0  0  0
 13 20  1  0  0  0  0
 13 23  1  0  0  0  0
 14 17  2  0  0  0  0
 14 42  1  0  0  0  0
 15 16  1  0  0  0  0
 15 43  1  0  0  0  0
 16 19  1  0  0  0  0
 16 24  2  0  0  0  0
 17 21  1  0  0  0  0
 18 22  2  0  0  0  0
 18 44  1  0  0  0  0
 19 22  1  0  0  0  0
 20 21  2  0  0  0  0
 20 45  1  0  0  0  0
 21 46  1  0  0  0  0
 22 47  1  0  0  0  0
 23 48  1  0  0  0  0
 23 49  1  0  0  0  0
 23 50  1  0  0  0  0
 24 52  1  0  0  0  0
 26 27  1  0  0  0  0
 27 29  2  0  0  0  0
 27 31  1  0  0  0  0
 28 32  2  0  0  0  0
 28 33  1  0  0  0  0
 29 30  1  0  0  0  0
 29 54  1  0  0  0  0
 30 34  2  0  0  0  0
 30 39  1  0  0  0  0
 31 36  2  0  0  0  0
 31 55  1  0  0  0  0
 32 37  1  0  0  0  0
 32 56  1  0  0  0  0
 33 38  2  0  0  0  0
 33 57  1  0  0  0  0
 34 36  1  0  0  0  0
 34 58  1  0  0  0  0
 35 37  2  0  0  0  0
 35 38  1  0  0  0  0
 36 59  1  0  0  0  0
 37 60  1  0  0  0  0
 38 61  1  0  0  0  0
 40 41  1  0  0  0  0
 40 62  1  0  0  0  0
 40 63  1  0  0  0  0
 41 64  1  0  0  0  0
 41 65  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71463554

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
57
1 -0.34
10 -0.99
13 -0.14
14 -0.15
15 -0.15
17 0.12
18 -0.15
19 0.31
2 -0.34
20 -0.15
21 -0.15
22 -0.15
23 0.14
24 0.16
25 0.72
26 0.54
27 0.09
28 0.1
29 -0.15
3 -0.34
30 -0.14
31 -0.15
32 -0.15
33 -0.15
34 -0.15
35 0.08
36 -0.15
37 -0.15
38 -0.15
39 1.16
4 -0.36
40 0.28
41 0.27
42 0.15
43 0.15
44 0.15
45 0.15
46 0.15
47 0.15
5 -0.57
51 0.37
52 0.15
53 0.4
54 0.15
55 0.15
56 0.15
57 0.15
58 0.15
59 0.15
6 -0.55
60 0.15
61 0.15
66 0.36
67 0.36
7 -0.62
8 -0.62
9 -0.6

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10

> <PUBCHEM_PHARMACOPHORE_FEATURES>
13
1 10 cation
1 10 donor
1 4 acceptor
1 5 acceptor
1 6 donor
1 7 acceptor
1 9 donor
4 7 8 9 25 cation
6 11 13 14 17 20 21 rings
6 12 15 16 18 19 22 rings
6 27 29 30 31 34 36 rings
6 28 32 33 35 37 38 rings
6 7 8 16 19 24 25 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
41

> <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>
8

> <PUBCHEM_CONFORMER_ID>
0442728200000005

> <PUBCHEM_MMFF94_ENERGY>
137.5135

> <PUBCHEM_FEATURE_SELFOVERLAP>
66.005

> <PUBCHEM_SHAPE_FINGERPRINT>
10190108 129 18412819209455115735
10258705 36 18272652316691608486
10280341 67 10159704594740324347
10533779 47 17203333311993300358
11061554 47 9007064551714226083
11411753 29 18272082791037852872
11456790 92 14189568680368544418
11578821 258 10087341362256211098
11607047 191 9583515409378331156
11607047 74 18043815505514627444
11621639 307 9798877847370220019
12013929 94 18411139117966494198
12539745 222 18202003205976153049
12559415 141 18410583876509932018
13383668 262 18189329083892771322
14040221 310 8502362336353016089
14965480 1 18201441355376721294
15392192 29 17967541160277759657
15538507 75 17203619177223322219
16067689 302 18336541733262273844
16067689 68 18202005448175233259
16991971 28 18114177562074061893
1818759 1 18114178657907667299
20105231 36 18343584032233531238
20982279 24 17489595516072973606
21057603 69 18127418847743951585
21362267 313 10592040260165338550
21585481 151 18340204189809736307
21781051 124 18202001045438083028
21927370 108 18131348605617773081
23729417 116 18040988506379675269
25242607 90 18338784728465822809
25269216 80 18260545598462884324
255183 451 18260543463274074189
2851757 41 18260550065667170523
306946 40 11891336457115884454
3178227 256 16988839506179458176
44280117 145 18261673658459410588
44389302 135 18272091639498585547
44802255 64 12612755705755405177
45377200 153 18408882953516990346
4756326 101 11241973685648910152
5028188 123 18262238820684719444
54039377 194 18186519917408192405
54728670 133 15841278026422182081
57527293 21 17487887020172954861
58260988 521 17918273134763061196
5937810 71 12396842378452744255
636775 8 18410012117962415892

> <PUBCHEM_SHAPE_MULTIPOLES>
785.3
46.67
3.86
1.81
33.78
1.36
1.06
-61.34
-9.66
-6.69
-1.32
4.12
0.3
4.35

> <PUBCHEM_SHAPE_SELFOVERLAP>
1733.476

> <PUBCHEM_SHAPE_VOLUME>
422.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
