14668624
  -OEChem-04232420263D

 37 39  0     0  0  0  0  0  0999 V2000
   -0.2945    1.8752    0.0430 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5460   -2.6436    0.0322 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6804   -0.4404    0.1800 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4199    0.3207   -0.0184 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1432   -2.8932    0.1733 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5364   -1.0563   -0.8331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3837    0.0651    1.3584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6729   -0.1043   -1.2111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5234    0.9931    0.9330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3187   -0.4972    0.1143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5264    1.2006   -0.3918 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3979   -1.6371    0.1114 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3545    0.8338    0.0429 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8238    0.8766   -0.0278 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5644   -0.3015   -0.0302 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8889   -1.6073    0.0377 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4784    2.1134   -0.0931 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9625   -0.2474   -0.0978 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8710    2.1645   -0.1605 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6121    0.9854   -0.1628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9535   -1.9931   -0.4436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9660   -1.3010   -1.7376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7067    0.6075    2.0296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7807   -0.7841    1.9292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2619    0.7662   -1.7399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3423   -0.6250   -1.9064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0824    1.2845    1.8303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1098    1.9099    0.4924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1805    2.1163   -0.8848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1074    1.4837    0.4929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2165    0.6843   -1.0683 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9227    3.0474   -0.0928 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5634   -1.1530   -0.1012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1410   -3.0149    0.2822 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4651   -3.7026    0.1763 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3770    3.1241   -0.2111 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6963    1.0255   -0.2152 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2 16  2  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3 10  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 34  1  0  0  0  0
  5 35  1  0  0  0  0
  6  8  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7  9  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 16  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 17  2  0  0  0  0
 15 16  1  0  0  0  0
 15 18  2  0  0  0  0
 17 19  1  0  0  0  0
 17 32  1  0  0  0  0
 18 20  1  0  0  0  0
 18 33  1  0  0  0  0
 19 20  2  0  0  0  0
 19 36  1  0  0  0  0
 20 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
14668624

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.57
10 0.11
11 0.27
12 0.11
13 0.47
14 0.09
15 0.09
16 0.47
17 -0.15
18 -0.15
19 -0.15
2 -0.57
20 -0.15
3 -0.84
32 0.15
33 0.15
34 0.4
35 0.4
36 0.15
37 0.15
4 -0.81
5 -0.9
6 0.37
7 0.37
8 0.27
9 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 2 acceptor
1 3 cation
1 4 cation
1 5 cation
1 5 donor
6 10 12 13 14 15 16 rings
6 14 15 17 18 19 20 rings
6 3 4 6 7 8 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
3

> <PUBCHEM_CONFORMER_ID>
00DFD35000000001

> <PUBCHEM_MMFF94_ENERGY>
63.8454

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.697

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 17617377277612471579
10693767 8 18059295336490417918
10967382 1 18410577279903076632
11471102 20 18410294701003778300
11543360 7 15913050975327560960
11796584 16 14836134233997729540
12011746 2 18336836316573032798
12236239 1 17917992759324039413
12644460 14 18187362099917165634
12730499 353 18333737905611941971
12788726 201 17274545309397931993
13140716 1 18264768938615506914
13583140 156 16806154600788225736
14251717 144 18411981334270585883
14790565 3 18337121154293832700
15196674 1 18410575136503477278
15342168 16 18260834842618702269
15375358 24 18113901571680586345
15442244 35 18125444111583874056
15536298 74 18272654519687141854
16945 1 18409735067002577290
1813 80 17769101142266466670
18186145 218 18410576205892253500
19784866 34 18408880771657259510
19862831 5 17775005708511292469
200 152 18131911576512474741
20157964 124 18337388241567211085
20612939 158 18410856521001018814
20645477 70 18410573946560367439
21267235 1 18341622490066535087
231179 274 17894905235179997020
2334 1 17905893931014451402
23402539 116 18272085037225782460
23402655 69 18343863329102517149
23559900 14 18199753708385984108
25 1 18408317813140316366
2748010 2 18050015686100668534
335352 9 18410012126895352342
33824 294 18408324371750504298
34797466 226 15769774710001871920
34934 24 18412822495036037926
350125 39 18336545993895451692
3545911 37 18409732876532203161
4072396 5 18335124381216119216
474 4 18410293605597220435
5104073 3 18336263530516867242
543358 83 18341052908620214280
6034566 193 17827377775167786604
633830 44 18342463646505241852
7364860 26 18341336591837953518
77492 1 17918274225579063683
8272917 22 18340207392916127903
84936 182 18202278138762506376
9981440 41 16980093096864463536

> <PUBCHEM_SHAPE_MULTIPOLES>
384.91
9.26
2.46
0.87
5.53
0.98
0.05
-4.54
-1.17
-1.78
0.02
0.81
-0.03
-0.33

> <PUBCHEM_SHAPE_SELFOVERLAP>
837.05

> <PUBCHEM_SHAPE_VOLUME>
209.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$