176408
  -OEChem-04262411313D

 41 45  0     0  0  0  0  0  0999 V2000
   -5.0840    1.3318   -0.2163 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1715   -1.9722   -0.3774 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0227    0.2926   -0.7434 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7820   -3.0693    0.3132 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2739    0.1082   -1.2526 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3115   -1.1202    0.3552 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2198    0.9021   -0.7508 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0573    2.0217   -1.9543 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5453   -1.8517   -0.8045 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1638   -1.0784   -0.5888 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0612   -1.6469    0.0075 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4460   -1.1559    0.2215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0966   -0.9095   -0.0803 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4782   -2.8581    0.5462 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1566    0.8057   -1.3301 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0413    0.2697    0.5042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9596    0.0105   -0.0777 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    1.2938   -0.2602 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1382    0.5314    1.5229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3935    0.2333    0.1862 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2050    2.6119    0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7639    1.8495    1.7838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2161   -0.6315    0.8693 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2973    2.8897    1.0227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4948   -0.0252    0.8881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3621    1.1668    0.2148 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5529   -1.3148   -1.7604 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9188   -2.8634   -1.0023 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4507   -1.7238    1.1614 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4825   -1.1750   -0.1391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0827   -3.6018    1.0936 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2845    1.0871   -1.0600 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7210   -0.2691    2.1271 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8654    2.4493   -2.3937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8171    2.5350   -1.9969 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6193    3.4218   -0.5924 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0573    2.0659    2.5797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9425   -1.5826    1.3050 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0052    3.9159    1.2255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3998   -0.4089    1.3362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0450    1.9672   -0.0303 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  1 26  1  0  0  0  0
  2  4  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3  7  1  0  0  0  0
  3 13  1  0  0  0  0
  3 15  1  0  0  0  0
  4 14  2  0  0  0  0
  5 10  1  0  0  0  0
  5 15  2  0  0  0  0
  6 13  2  0  0  0  0
  6 17  1  0  0  0  0
  7 17  2  0  0  0  0
  8 15  1  0  0  0  0
  8 34  1  0  0  0  0
  8 35  1  0  0  0  0
  9 12  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 11  2  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 16  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 14 31  1  0  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 18 32  1  0  0  0  0
 19 22  2  0  0  0  0
 19 33  1  0  0  0  0
 20 23  2  0  0  0  0
 21 24  2  0  0  0  0
 21 36  1  0  0  0  0
 22 24  1  0  0  0  0
 22 37  1  0  0  0  0
 23 25  1  0  0  0  0
 23 38  1  0  0  0  0
 24 39  1  0  0  0  0
 25 26  2  0  0  0  0
 25 40  1  0  0  0  0
 26 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
176408

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
16
13
2
15
11
20
12
17
19
7
14
5
4
18
9
6
3
8
10

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
36
1 -0.28
10 -0.03
12 0.14
13 0.19
14 0.14
15 0.51
16 -0.14
17 0.52
18 -0.15
19 -0.15
2 0.31
20 0.14
21 -0.15
22 -0.15
23 -0.15
24 -0.15
25 -0.15
26 -0.01
3 0.56
31 0.15
32 0.15
33 0.15
34 0.4
35 0.4
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.71
40 0.15
41 0.15
5 -0.58
6 -0.57
7 -0.71
8 -0.85
9 0.26

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 4 acceptor
1 8 donor
3 6 7 17 cation
4 3 5 8 15 cation
5 1 20 23 25 26 rings
5 2 4 10 11 14 rings
5 3 6 7 13 17 rings
6 16 18 19 21 22 24 rings
6 3 5 10 11 13 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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>
6

> <PUBCHEM_CONFORMER_ID>
0002B11800000001

> <PUBCHEM_MMFF94_ENERGY>
49.0589

> <PUBCHEM_FEATURE_SELFOVERLAP>
51.007

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 18336551603423407884
10411042 1 17836369246679881950
11045977 3 18410016528699026763
11595378 159 16660916686812797765
11796584 16 14273748334705464955
12035758 1 18338496583732150706
12403259 415 18260261928209259461
12596602 18 18131638876950522299
12633257 1 18338218454144417474
13140716 1 18334853956979822874
13878862 14 18269815567790339949
14787075 74 18200026373719755819
15183329 4 7997978981379109059
15238133 3 18199742713090410920
16120349 18 18412823561290772857
17492 54 9655289410793065096
1813 80 16588026809812060677
20691752 17 17895460523202256990
20775438 99 8718533970333938792
21033648 29 18338784642419238425
21033650 10 14045203873030409827
21641784 216 15195298499488882587
21859007 373 17241592950403547125
22122407 14 17775016665474162081
22149856 69 18190769534645765555
22182313 1 17895463723115968797
23559900 14 18041291988783633423
249057 3 17703792492386223566
3178227 256 18337391548386405466
34797466 226 17846789498848376351
350125 39 18408885114496917316
392239 28 18341618105305606299
4340502 62 18411422825835737539
474 4 18272088318269365490
5104073 3 18409171026016992515
57527585 21 16904102597479942988
633830 44 18059003016478041396
7808743 9 17975975681320060096
8272917 22 18273497879565513700
9777508 108 18266740379448477722
9999458 23 18411698790385082246

> <PUBCHEM_SHAPE_MULTIPOLES>
494.33
12.69
2.95
1.29
19.69
0.47
-0.06
-5.52
3.46
-3.73
0.36
-0.54
-0.57
1

> <PUBCHEM_SHAPE_SELFOVERLAP>
1117.827

> <PUBCHEM_SHAPE_VOLUME>
260

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$