16051705
  -OEChem-04242418463D

 38 39  0     1  0  0  0  0  0999 V2000
   -2.2349   -1.3104    0.3371 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9260    2.1797   -0.4131 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4739   -1.9088    0.4598 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3652   -0.4456    0.0244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8390    0.8245   -0.6840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3989    0.7249   -0.3561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1280   -0.5155    0.1959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0696   -0.1057    1.3439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3112   -1.2329   -0.8833 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1833    0.0258    0.3487 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1523   -0.8926    0.5533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3860    1.6420   -0.5716 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5774   -0.3518    0.7303 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9158    1.2862   -0.2097 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1196   -1.5979   -0.0070 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1666   -1.4009   -1.5223 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2183    3.0790    0.6538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2966    1.7418   -0.3015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9738    0.7783   -1.7701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3808   -1.0186    1.8646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3956    0.4244    2.0264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9536    0.5184    1.1773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1887   -0.6399   -1.1605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7992   -1.5480   -1.7997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6515   -2.1507   -0.3903 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3349   -1.8683    0.9906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5974    2.6095   -1.0151 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2799    0.4746    0.5722 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5885   -0.5355    1.8139 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4905   -2.4688    0.2080 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6075   -2.2742   -2.0165 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7633   -0.5231   -1.7953 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1626   -1.2697   -1.9385 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4673   -2.0231    1.4728 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0933   -1.1214    0.2700 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3956    2.5409    1.5904 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3954    3.7890    0.7831 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1226    3.6360    0.3941 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  7  1  0  0  0  0
  2 14  1  0  0  0  0
  2 17  1  0  0  0  0
  3 15  1  0  0  0  0
  3 34  1  0  0  0  0
  3 35  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  7  1  0  0  0  0
  6 12  2  0  0  0  0
  7 11  2  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  2  0  0  0  0
 11 26  1  0  0  0  0
 12 14  1  0  0  0  0
 12 27  1  0  0  0  0
 13 15  1  0  0  0  0
 13 28  1  0  0  0  0
 13 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
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 17 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
16051705

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.36
10 -0.14
11 -0.15
12 -0.15
13 0.14
14 0.08
15 0.27
17 0.28
2 -0.36
26 0.15
27 0.15
3 -0.99
34 0.36
35 0.36
4 0.28
5 0.14
6 -0.14
7 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 acceptor
1 3 cation
1 3 donor
3 4 8 9 hydrophobe
5 1 4 5 6 7 rings
6 6 7 10 11 12 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
00F4EDF900000001

> <PUBCHEM_MMFF94_ENERGY>
52.7441

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.62

> <PUBCHEM_SHAPE_FINGERPRINT>
10465860 71 18336279937613814326
11680986 33 18189056567246427923
12032990 46 18260551108510234083
12553582 1 18337395941636782418
12707595 3 18408605833789714782
12892183 10 15985099678498557394
12916754 54 18411415155261569071
13140716 1 18335988674327794163
13296908 3 17749388213139765497
13380535 21 18118414070511732113
13380535 76 17973997646293726136
13533116 47 18200030776414831011
13583140 156 15482375474789245891
13675066 3 15984823696885108695
14115302 16 17312829264341085578
15442244 35 18411984637306424825
15527383 91 18335997384700623505
15536298 74 18410571833510200305
15848700 24 18410565163531575630
15848702 151 18201440255373475423
16945 1 18334851680493564593
17804303 29 18334861576135248205
1813 80 18200043841219841038
18186145 218 17676482869845938883
19026448 5 17775009037480069161
19141452 34 18202281360436455303
19422 9 18130509725399826367
200 152 18201424901324081359
20339313 130 18342746195429556464
20645477 70 18336252548733968127
20671657 53 18409165485102634332
20871998 22 18410289182028870744
20871999 31 18188495649139513822
21029758 11 18337946801457361848
21041028 32 18341619169978064585
21296965 67 18339641136101437714
221490 88 18261958564813855059
22182313 1 18041261240870207533
2255824 54 18411703222559359470
2297311 6 18268154146229485950
23402539 116 18265885874699184414
23419403 2 18116405138804818436
23493267 7 15574713565291245521
23557571 272 18197219149162717174
23559900 14 18339630209330194376
2748010 2 18114450236784037645
29717793 49 18200864154889375871
312423 11 18270974534892467561
3286 77 18335416867892864815
458136 41 18046643466205009688
5104073 3 18339368560734893067
6049 1 18040434404073563541
7364860 26 18341330106242242200
81228 2 17837218078240353504
84936 31 17774714355473843388
9709674 26 18262232356405095003

> <PUBCHEM_SHAPE_MULTIPOLES>
333.13
7.57
2.45
1.07
2.19
1.64
0.07
-4.13
-0.16
-2.71
0.03
0.11
-0.17
0.24

> <PUBCHEM_SHAPE_SELFOVERLAP>
698.288

> <PUBCHEM_SHAPE_VOLUME>
192.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$