49836969
  -OEChem-04232418463D

 30 32  0     0  0  0  0  0  0999 V2000
    5.7999   -0.5459   -0.0955 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.3852    2.3769    0.3625 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7654    1.5132    0.1043 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5114   -1.0109   -0.0414 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5575    0.3375   -0.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9049   -0.8992   -0.0538 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2234    0.0519    0.0391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3769    1.4356    0.1767 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6956   -0.1065    0.0033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9608    0.3733   -0.0418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4147    2.8168    0.1840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6585   -2.0785   -0.1414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7010   -0.8070   -0.1298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0501   -2.0340   -0.1784 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4394    0.5142   -1.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3384   -0.8754    0.9733 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8258    0.3656   -1.0343 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7249   -1.0240    0.9396 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4686   -0.4036   -0.0642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5099    1.3097   -0.0027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0442    2.8564    1.0784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0139    2.9826   -0.7166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6777    3.6223    0.2517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1585   -3.0436   -0.1848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7860   -0.7657   -0.1589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6231   -2.9537   -0.2469 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9510    1.1117   -1.7659 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7711   -1.3616    1.7628 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4051    0.8477   -1.8162 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2258   -1.6220    1.6952 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2  8  2  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  3 11  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  6  1  0  0  0  0
  5 10  2  0  0  0  0
  6 12  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 15  2  0  0  0  0
  9 16  1  0  0  0  0
 10 13  1  0  0  0  0
 10 20  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 12 14  1  0  0  0  0
 12 24  1  0  0  0  0
 13 14  2  0  0  0  0
 13 25  1  0  0  0  0
 14 26  1  0  0  0  0
 15 17  1  0  0  0  0
 15 27  1  0  0  0  0
 16 18  2  0  0  0  0
 16 28  1  0  0  0  0
 17 19  2  0  0  0  0
 17 29  1  0  0  0  0
 18 19  1  0  0  0  0
 18 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
49836969

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.19
10 -0.15
11 0.3
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 0.19
2 -0.57
20 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.48
30 0.15
4 -0.63
5 0.12
6 0.18
7 0.36
8 0.63
9 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
02F873A900000001

> <PUBCHEM_MMFF94_ENERGY>
58.3034

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.401

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18260827068627422545
10319926 262 18127107725165905810
10493431 412 18055927485356674657
10616163 171 18411139116980524503
11045515 52 17749105612760804837
11046707 91 18413108385582117651
11578080 2 17751892866031569132
12107183 9 17613992998296510538
12236239 1 18113056017664568278
12403814 3 17749673991747923749
12553582 1 18338791312408412403
12788726 201 18336261254511221811
13103583 49 17974887087636366867
13140716 1 18269559497882210555
13167823 11 18260829276451953418
13288520 33 18412827984036085710
13862211 1 18341330080736384023
14115302 16 17967819404478824583
14386348 63 17418097611332653422
14790565 3 17980768130220010673
15196674 1 18339361967263922925
15375462 189 18260830410175438475
15536298 74 18199465648264163681
16752209 62 18338222791887299683
16945 1 18413388718355970937
17492 89 18263925453788249914
17804303 29 18343581867416773321
18186145 218 13840264805480405726
18222031 100 18130498751679510911
18681886 176 18408884066830845602
19141452 34 17632296821899355015
19862831 5 17821727251688907634
200 152 18040715874560017530
20028762 73 17772752908509428711
20510252 161 18201158737236017497
21029758 27 18334299794645078949
21033648 29 16702007648155856234
21267235 1 18408893948580299154
221490 88 18046913950560441355
22646028 28 18334293171473316090
2297311 6 18272098192515288366
23366157 5 17972594660851405661
23402539 116 18412258437033971023
23557571 272 18130791118666663360
23559900 14 18340761628481340224
2748010 2 18124585634174870621
3004659 81 18186515527192220326
335352 9 18411980261462555733
34797466 226 17846227691767952900
4214541 1 18409729521835788332
465052 167 18197506318976444839
474 4 17314240032639121820
5104073 3 18340771536754342137
559249 180 18189611640567652650
573450 72 18334851671935311202
67856867 119 18189335831053927172
68521 5 18411419501246187757
7364860 26 17984421007956538345
7495541 125 17846777438606427080
77492 1 17968099690192432840
8863177 126 17754748448712232787
9709674 26 18411427176495521446

> <PUBCHEM_SHAPE_MULTIPOLES>
367.91
9.8
2.23
0.83
5.76
1.12
-0.02
-3.79
-0.71
-2.39
0.22
0.64
-0.04
-0.7

> <PUBCHEM_SHAPE_SELFOVERLAP>
813.453

> <PUBCHEM_SHAPE_VOLUME>
197.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$