34756
  -OEChem-06042102353D

 50 52  0     1  0  0  0  0  0999 V2000
    2.5774    0.5195   -1.7560 S   0  3  2  0  0  0  0  0  0  0  0  0
   -0.3822    0.9094   -0.8817 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6585    2.8305    1.9707 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6045    3.4810    0.5968 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8896    0.2448    0.5036 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9878   -1.2381    1.9730 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4400    0.0381   -0.0810 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8667   -2.0828    0.4645 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6957    0.8056   -0.5558 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9228   -3.0820   -0.0868 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3267   -0.9824   -0.2413 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7001   -3.1857    0.4511 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6309    1.5820   -0.1162 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0168    1.7958    1.2564 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4301    2.1021    0.9181 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6719    1.2582   -0.3346 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8963    0.7437   -0.0891 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2710    0.1647   -1.2336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7934   -0.1183   -0.1927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9289   -1.1704    0.3158 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4271   -1.3135   -0.8875 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8318    2.2744   -2.1056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0370   -1.4388    0.1500 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8474   -1.6607   -0.4273 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3615   -1.8631    0.1171 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2207   -0.8928    0.8232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9394    0.2786   -0.5510 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8127    2.5580   -0.5761 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0694    0.8704    1.8431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1105    1.8806    1.7457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2116    1.8140   -1.1103 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6365    1.2183    0.5623 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6876   -0.2596    0.2966 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5431    0.8204   -0.4030 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9296    0.4058   -2.0755 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1460    2.9852    2.7824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0376    3.6973   -0.1621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8730   -1.3304    0.4856 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7110   -1.5781   -0.0978 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1648   -1.9246   -1.7617 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2211    2.8060   -1.2338 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8932    2.7232   -2.4381 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5509    2.3628   -2.9249 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5814   -1.4553   -1.2144 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2145   -3.3103    0.6106 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6919   -3.6402   -0.9082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7379    0.9566   -0.8331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6697   -3.4698    0.4203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9818   -3.8446    0.7196 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1498    0.7525    1.3016 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 18  1  0  0  0  0
  1 22  1  0  0  0  0
  2 13  1  0  0  0  0
  2 16  1  0  0  0  0
  3 14  1  0  0  0  0
  3 36  1  0  0  0  0
  4 15  1  0  0  0  0
  4 37  1  0  0  0  0
  5 26  1  0  0  0  0
  5 50  1  0  0  0  0
  6 26  2  0  0  0  0
  7 16  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 20  2  0  0  0  0
  8 23  1  0  0  0  0
  9 19  2  0  0  0  0
  9 27  1  0  0  0  0
 10 24  1  0  0  0  0
 10 45  1  0  0  0  0
 10 46  1  0  0  0  0
 11 25  1  0  0  0  0
 11 27  2  0  0  0  0
 12 25  1  0  0  0  0
 12 48  1  0  0  0  0
 12 49  1  0  0  0  0
 13 14  1  0  0  0  0
 13 17  1  0  0  0  0
 13 28  1  0  0  0  0
 14 15  1  0  0  0  0
 14 29  1  0  0  0  0
 15 16  1  0  0  0  0
 15 30  1  0  0  0  0
 16 31  1  0  0  0  0
 17 32  1  0  0  0  0
 17 33  1  0  0  0  0
 18 21  1  0  0  0  0
 18 34  1  0  0  0  0
 18 35  1  0  0  0  0
 19 23  1  0  0  0  0
 20 38  1  0  0  0  0
 21 24  1  0  0  0  0
 21 39  1  0  0  0  0
 21 40  1  0  0  0  0
 22 41  1  0  0  0  0
 22 42  1  0  0  0  0
 22 43  1  0  0  0  0
 23 25  2  0  0  0  0
 24 26  1  0  0  0  0
 24 44  1  0  0  0  0
 27 47  1  0  0  0  0
M  CHG  1   1   1
M  END
> <PUBCHEM_COMPOUND_CID>
34756

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
18
1 10 cation
1 10 donor
1 12 cation
1 12 donor
1 2 acceptor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor
1 6 acceptor
3 5 6 26 anion
3 7 8 20 cation
3 7 9 19 cation
3 9 11 27 cation
5 2 13 14 15 16 rings
5 7 8 19 20 23 rings
6 9 11 19 23 25 27 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

> <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>
3

> <PUBCHEM_CONFORMER_ID>
000087C400000001

> <PUBCHEM_MMFF94_ENERGY>
56.5648

> <PUBCHEM_FEATURE_SELFOVERLAP>
92.023

> <PUBCHEM_SHAPE_FINGERPRINT>
11796584 16 18334855004518852263
12166972 35 18186525418717979892
12516196 113 18131632287695093330
12596602 18 18410571744233538272
12633257 1 15985095340987315718
12760667 363 18343023268149145807
12895836 83 10953754321450506270
13533116 47 18408608084848521668
13782708 43 18265057002125329551
14068700 675 18333448733958897772
14251751 18 18408322185601568790
14251752 14 17967247577302464021
14341114 328 12463573958642944639
14347332 77 18186238415875857084
14848178 5 18409732842072452598
14866123 147 18199198295809913569
15183329 4 17894635837651524526
15188451 53 18337104576088568546
17857418 61 18259987059314073982
18222031 100 18041286461809134966
19784866 240 18260271819719337108
20567600 70 18341048614212035658
21033648 29 15410351974581086633
21315763 87 17132116831565901078
21344244 78 15984554411436814235
23559900 14 18337667624562798965
255183 313 17911824387498011697
3004659 81 18333739030798343830
3886686 26 17406279833019774206
4058900 60 8141822602651406013
439807 62 18188216519632268939
463206 1 18341334508288867463
5104073 3 17917440838551671129
56616090 163 11169914978877303784
57035037 87 14620514472790850529
5718773 13 18270114755671368591
59682541 35 18131340939522285314
59682541 52 15792000182448440570

> <PUBCHEM_SHAPE_MULTIPOLES>
500.26
17.23
3.28
1.46
8.3
0.12
0.04
-15.07
0.63
-0.53
0.8
2.01
0.83
-0.7

> <PUBCHEM_SHAPE_SELFOVERLAP>
1039.852

> <PUBCHEM_SHAPE_VOLUME>
287.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
