68761871
  -OEChem-04262412113D

 31 32  0     0  0  0  0  0  0999 V2000
   -2.9078   -2.6475   -0.6781 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0652    1.6902   -0.8409 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9781    1.5115    1.1365 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0523    0.7512   -0.6082 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2061   -0.3662    0.1501 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7232    2.7791    0.1655 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4582    1.6777   -0.8058 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3988   -1.9225    0.3430 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3865   -0.5989    0.1330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0589   -0.5390    0.1371 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1512    0.5449   -0.0690 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5388    0.4563   -0.0652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8038   -1.6420   -0.2804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7077    0.6215    0.5590 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1086   -0.7894    0.1432 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0526   -1.7975    0.3325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8463   -0.4240    0.1458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1976   -1.5846   -0.2759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1014    0.6790    0.5631 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5944   -0.9477    0.1543 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3407    1.6512   -0.2807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8278    0.8969   -0.0588 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6782    1.5019   -0.2730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3407   -2.5563   -0.6409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1682    1.4902    0.9266 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5385   -2.7338    0.5255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5639    1.5862    0.9397 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0620   -0.2647    0.8706 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8678   -1.9640    0.4607 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0108   -0.7908   -0.8454 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2711    3.5789    0.0154 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2 22  1  0  0  0  0
  3 22  1  0  0  0  0
  4 22  1  0  0  0  0
  5 17  1  0  0  0  0
  5 22  1  0  0  0  0
  6 21  1  0  0  0  0
  6 31  1  0  0  0  0
  7 21  2  0  0  0  0
  8 15  1  0  0  0  0
  8 16  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  9 16  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
 11 23  1  0  0  0  0
 12 15  2  0  0  0  0
 12 21  1  0  0  0  0
 13 18  1  0  0  0  0
 13 24  1  0  0  0  0
 14 19  2  0  0  0  0
 14 25  1  0  0  0  0
 15 20  1  0  0  0  0
 16 26  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 27  1  0  0  0  0
 20 28  1  0  0  0  0
 20 29  1  0  0  0  0
 20 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68761871

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
14
7
11
17
23
9
19
8
1
22
4
13
12
10
21
5
6
15
18
20
2
3
16

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.19
11 -0.15
12 0.09
13 -0.15
14 -0.15
15 0.17
16 0.16
17 0.08
18 0.19
19 -0.15
2 -0.34
20 0.14
21 0.63
22 1.3
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
3 -0.34
31 0.5
4 -0.34
5 -0.36
6 -0.65
7 -0.57
8 -0.62

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 8 acceptor
3 6 7 21 anion
6 10 13 14 17 18 19 rings
6 8 9 11 12 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
0419390F0000000E

> <PUBCHEM_MMFF94_ENERGY>
73.4262

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.58

> <PUBCHEM_SHAPE_FINGERPRINT>
10014705 185 18335700563742232991
10498660 4 18271529792317031072
11089746 13 18412820283370571142
11405975 8 18335417976263757890
11595378 159 16298652911329019940
12107183 9 17762056540848353554
12236239 1 18410573985552689674
12596602 18 14129354986930281508
12616971 3 18260258655818836386
12788726 201 17560810879170683633
13583140 156 18041008310277476491
13675066 3 17894918425166922899
13760787 19 18341050800071028742
14528608 73 18412825815119688884
14790565 3 18270971124683881281
15196674 1 18410856602890389770
15342168 16 17895483647400767364
17834072 33 18413387661256114919
17959699 21 18407759239785118792
18186145 218 17530675533248673098
18681886 176 18201431489851717538
20612939 158 18408889521048927896
20645477 56 18186518791683590679
20645477 70 18341334401156836254
21033648 29 17240472590234187781
21033650 10 15841009779179253891
21267235 1 18411428288913020138
21304253 335 18260555497977613965
21709351 56 18411412930289129670
22393880 68 18200597028960427372
23227448 37 18410572924547717557
23402539 116 17988635272990632599
23402655 69 18412546526650531886
23559900 14 18201999885586507374
2838139 119 18116140092157331085
29717793 49 17846503595659974846
300161 21 18341609347877812648
3004659 81 18411136914358127266
335352 9 18410293589018991454
34797466 226 17059784445657400980
34934 24 18409447007223700002
350125 39 18335983087018212932
3545911 37 18412263913222839578
4073 2 17895198861194539394
4214541 1 18411418418777233619
4340502 62 17313392201667854131
474 4 17895480340244378380
5104073 3 18334856155918280482
542803 24 17894352181052752246
543358 83 18411139121849972154
59755656 215 18271812255505790614
59755656 520 17240202131706543474
633830 44 18040431127124422946
67856867 119 18339916121794047040
77779 3 18410293639967813450
8272917 22 18410858720636619734
9709674 26 18411987992071995926
9981440 41 17689430912323029920

> <PUBCHEM_SHAPE_MULTIPOLES>
401.07
12.88
2.34
0.76
3.39
0.1
-0.02
5.19
1.04
-0.99
0.2
0.28
0.1
-0.8

> <PUBCHEM_SHAPE_SELFOVERLAP>
878.352

> <PUBCHEM_SHAPE_VOLUME>
218.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$