54705922
  -OEChem-05052422383D

 29 32  0     0  0  0  0  0  0999 V2000
   -3.3635   -1.5516   -0.0017 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7761    2.5558   -0.0036 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8179    1.6046   -1.0985 O   0  5  0  0  0  0  0  0  0  0  0  0
   -3.8128    1.6043    1.1040 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2933    0.5441   -0.0006 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3365    1.3051    0.0016 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.2042   -0.8313   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4768   -1.3723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6303    0.9122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3865   -0.2714   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9729   -1.5839   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8603    1.3394   -0.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2138   -0.7964   -0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5979   -2.7761    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1280    0.5505   -0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8355   -2.9743    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2470    2.1750    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7954   -0.1815   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4333   -3.5602    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6436    2.2342    0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4091    1.0737    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5735   -3.2534    0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7113   -3.6181    0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6695    3.0931    0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4066   -1.0800   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5221   -4.6438    0.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1368    3.2029    0.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4935    1.1416    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1322   -0.9577   -0.0028 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 29  1  0  0  0  0
  2 12  2  0  0  0  0
  3  6  1  0  0  0  0
  4  6  2  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 12  1  0  0  0  0
  6 15  1  0  0  0  0
  7  8  2  0  0  0  0
  7 11  1  0  0  0  0
  8 10  1  0  0  0  0
  8 14  1  0  0  0  0
  9 10  1  0  0  0  0
  9 17  2  0  0  0  0
 10 18  2  0  0  0  0
 11 13  1  0  0  0  0
 11 16  2  0  0  0  0
 12 15  1  0  0  0  0
 13 15  2  0  0  0  0
 14 19  2  0  0  0  0
 14 22  1  0  0  0  0
 16 19  1  0  0  0  0
 16 23  1  0  0  0  0
 17 20  1  0  0  0  0
 17 24  1  0  0  0  0
 18 21  1  0  0  0  0
 18 25  1  0  0  0  0
 19 26  1  0  0  0  0
 20 21  2  0  0  0  0
 20 27  1  0  0  0  0
 21 28  1  0  0  0  0
M  CHG  2   3  -1   6   1
M  END
> <PUBCHEM_COMPOUND_CID>
54705922

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.53
11 0.03
12 0.56
13 0.05
14 -0.15
15 0.22
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.57
20 -0.15
21 -0.15
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.45
3 -0.52
4 -0.52
5 0.29
6 0.84
7 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 donor
1 2 acceptor
1 3 acceptor
1 3 anion
1 4 acceptor
5 5 7 8 9 10 rings
6 5 7 11 12 13 15 rings
6 7 8 11 14 16 19 rings
6 9 10 17 18 20 21 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
4

> <PUBCHEM_CONFORMER_ID>
0342BF0200000001

> <PUBCHEM_MMFF94_ENERGY>
64.1717

> <PUBCHEM_FEATURE_SELFOVERLAP>
46.062

> <PUBCHEM_SHAPE_FINGERPRINT>
10319926 262 17982992739238940744
10411042 1 17041481086370785154
10493431 412 18341059591942975945
10608611 8 18268709600926704112
10693767 8 17914605056224533158
10967382 1 18266741277122151942
1100329 8 18265331703516764298
11370993 70 18409721876619973700
11680986 33 18337398119100682122
12173636 292 18194960966494717998
12390115 104 18198362799610562864
12403260 363 18339349885705665534
12553582 1 17258220666147964586
12730499 353 18335701590582477189
13140716 1 18410295795861684555
13583140 156 16805868689052366744
138480 1 17762055437100130786
13897977 150 18338233769691767917
14790565 3 18338811120650174337
15042514 8 17832427870718278650
15196674 1 18410855486346494884
15309172 13 18410581677469754392
16087824 20 17907015428818297015
16752209 62 18267014145306382194
16945 1 18194683657457000935
18186145 218 18341337725340113076
19591789 44 18338801216281113626
20510252 161 18271249450905608289
20645477 70 18118394047812204013
20739085 24 17976001776760687568
21029758 11 17548129386643852983
21267235 1 18265623250296759154
21524375 3 18335137630636676850
2334 1 18338797939136332897
23402539 116 18126558144480552606
23419403 2 17027665267237203966
23558518 356 18045218504031155458
23559900 14 18272374196553113252
238 59 17685171073041888973
25 1 18410573946639202812
2748010 2 18409739473153804311
3091708 16 9192408127438814322
335352 9 18338797806519952286
350125 39 18338240495415459185
352729 6 18411704309233343826
474 4 18340205181182056713
5104073 3 18410009966299988648
54173680 148 17905327682294272074
58807428 26 18409727348587611826
633830 44 18202289073833683308
7364860 26 18195528091072143006
81228 2 17759232286423946650
8272917 22 18196936561335906709
84936 182 18129938979606282616
9709674 26 18198911486304271654

> <PUBCHEM_SHAPE_MULTIPOLES>
398.73
6.5
3.69
0.68
0.92
2.22
0
-4.36
0
-0.57
0
-0.28
-0.14
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
919.827

> <PUBCHEM_SHAPE_VOLUME>
206.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$