60214208
  -OEChem-04252404083D

 51 53  0     0  0  0  0  0  0999 V2000
    0.8479   -1.9240   -0.4400 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8332    2.0134    1.3153 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1100    2.4521    0.3601 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8016    2.8127   -1.8045 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7746   -0.3065   -0.1368 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2390   -2.2771    0.7804 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3632    3.1611   -0.0616 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1339   -0.4503   -0.2471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0011    0.8254   -0.5953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2858   -1.4226    0.4833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3991   -1.6880    0.3324 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1540   -1.5994    0.7639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1141    2.0411    0.3128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1239    0.3710   -0.7877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7252   -2.1497    0.3847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4382   -0.1043   -0.7273 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5114    3.2411   -1.2293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7356   -1.3419   -0.1520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4160    4.3668    0.7562 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1887   -2.1713   -0.3263 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9318    2.8163   -0.9396 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8079   -2.0994    0.9215 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9364   -2.4955   -1.4582 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4332    2.0358    0.7134 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1751   -2.3515    1.0373 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3034   -2.7477   -1.3425 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9227   -2.6756   -0.0946 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4590    1.6679    2.1817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3831    1.0819   -1.5897 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0459    0.5364   -0.7037 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5523   -0.6819    1.2158 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2418   -2.4266    1.4806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8967    1.3324   -1.2341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9666   -3.1097    0.8296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2428    0.5020   -1.1360 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1288    2.5992   -2.0260 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5215    4.2747   -1.5913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7668   -1.6843   -0.1197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8399    5.1781    0.1569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0353    4.2288    1.6460 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5963    4.6361    1.0709 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2938   -1.8506    1.8431 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4593   -2.5526   -2.4328 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7145    1.1660    0.1093 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1370    2.8538    0.5237 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6586   -2.2938    2.0082 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8857   -2.9998   -2.2240 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9872   -2.8713   -0.0046 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1751    2.5272    2.7982 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7354    0.8739    2.3932 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4542    1.3298    2.4832 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 20  1  0  0  0  0
  2 13  2  0  0  0  0
  3 21  1  0  0  0  0
  3 24  1  0  0  0  0
  4 21  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7 13  1  0  0  0  0
  7 17  1  0  0  0  0
  7 19  1  0  0  0  0
  8 11  1  0  0  0  0
  8 14  2  0  0  0  0
  9 13  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 12  1  0  0  0  0
 11 15  2  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 14 16  1  0  0  0  0
 14 33  1  0  0  0  0
 15 18  1  0  0  0  0
 15 34  1  0  0  0  0
 16 18  2  0  0  0  0
 16 35  1  0  0  0  0
 17 21  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 38  1  0  0  0  0
 19 39  1  0  0  0  0
 19 40  1  0  0  0  0
 19 41  1  0  0  0  0
 20 22  2  0  0  0  0
 20 23  1  0  0  0  0
 22 25  1  0  0  0  0
 22 42  1  0  0  0  0
 23 26  2  0  0  0  0
 23 43  1  0  0  0  0
 24 28  1  0  0  0  0
 24 44  1  0  0  0  0
 24 45  1  0  0  0  0
 25 27  2  0  0  0  0
 25 46  1  0  0  0  0
 26 27  1  0  0  0  0
 26 47  1  0  0  0  0
 27 48  1  0  0  0  0
 28 49  1  0  0  0  0
 28 50  1  0  0  0  0
 28 51  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60214208

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
36
1 -0.36
10 0.01
11 0.23
12 0.46
13 0.57
14 -0.15
15 -0.15
16 -0.15
17 0.36
18 -0.15
19 0.3
2 -0.57
20 0.08
21 0.66
22 -0.15
23 -0.15
24 0.28
25 -0.15
26 -0.15
27 -0.15
3 -0.43
33 0.15
34 0.15
35 0.15
38 0.15
4 -0.57
42 0.15
43 0.15
46 0.15
47 0.15
48 0.15
5 0.05
6 -0.57
7 -0.66
8 -0.15
9 0.32

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 acceptor
1 4 acceptor
3 5 6 10 cation
5 5 6 8 10 11 rings
6 20 22 23 25 26 27 rings
6 8 11 14 15 16 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0396CBC000000001

> <PUBCHEM_MMFF94_ENERGY>
63.35

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.629

> <PUBCHEM_SHAPE_FINGERPRINT>
10050765 1 18264210382994533803
1100329 8 18194688060273726817
11578080 2 17024281159583648495
12156800 1 16269431139558293992
12166972 35 17676776374736512998
12422481 6 18124842825417007746
12592029 89 18120941869635570171
12788726 201 18118401739877514131
13140716 1 18339643335077448057
133893 2 18193586503723955760
138480 1 18409450305969664412
140371 6 18267875995061590343
14790565 3 17186158665468887925
14866123 147 17979638931466106337
15081414 286 18339644542042321201
15961568 22 18409727366410889752
1979834 28 18270671095215615896
20101258 96 18194422012355040659
21279426 13 18335972079075120877
23559900 14 18409444791242465627
3298306 158 18120942968835929215
4280585 95 18263074431798244522
460360 51 18261684735490620793
469060 322 18120099385682665586
513532 50 17988370381024992670
532947 4 18338233881413996407
59755656 215 18410011083123249572
6823239 73 18334289868632935770
7399639 24 18058715906647273550

> <PUBCHEM_SHAPE_MULTIPOLES>
537.81
10.34
5.41
1.41
5.98
4.72
-0.03
-9.07
0.58
-4.33
0.26
-1.43
0.47
0.82

> <PUBCHEM_SHAPE_SELFOVERLAP>
1143.696

> <PUBCHEM_SHAPE_VOLUME>
300.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$