4084709
  -OEChem-05241306263D

 41 44  0     1  0  0  0  0  0999 V2000
    5.3230   -0.8428    0.0092 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1366   -2.1420   -1.0426 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5919    0.0564    2.0609 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.6809    1.0011   -0.7197 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1302    1.0344    1.1825 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5726    1.5410   -0.0592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0582    0.2567    2.1589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7630   -0.4099    1.0191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5596   -0.0594   -0.3262 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5307    0.5272    0.8638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1498    2.6466   -0.7893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8454    1.7267   -1.8948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9358    2.7517   -1.9435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6806   -1.4337    1.3296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2818   -0.7446   -1.3237 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6913   -0.5873    0.0476 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    1.1820    1.3928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3847   -2.1030    0.3323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1830   -1.7591   -0.9956 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9738   -1.0523   -0.2433 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9203    0.7170    1.1021 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0883   -0.4001    0.2840 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2553   -1.9066   -2.4448 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2277    1.9156    1.8336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1851    0.1151    3.0055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4063   -0.9094    1.7545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2736    1.3300    2.2128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3502   -0.1829    3.1191 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6813    3.2844   -0.5192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6396    1.5048   -2.5941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8562    3.4893   -2.7292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8537   -1.7190    2.3652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1446   -0.5368   -2.3814 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8284   -1.1033   -0.3661 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5228    2.0533    2.0315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0851   -2.8904    0.5935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7224   -2.2802   -1.7811 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7883    1.2244    1.5126 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3515   -1.4241   -2.8303 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3780   -2.8711   -2.9451 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1325   -1.2873   -2.6569 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  2 20  1  0  0  0  0
  2 23  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 24  1  0  0  0  0
  6 11  2  0  0  0  0
  7  8  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8  9  1  0  0  0  0
  8 14  2  0  0  0  0
  9 15  2  0  0  0  0
 10 16  2  0  0  0  0
 10 17  1  0  0  0  0
 11 13  1  0  0  0  0
 11 29  1  0  0  0  0
 12 13  2  0  0  0  0
 12 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 18  1  0  0  0  0
 14 32  1  0  0  0  0
 15 19  1  0  0  0  0
 15 33  1  0  0  0  0
 16 20  1  0  0  0  0
 16 34  1  0  0  0  0
 17 21  2  0  0  0  0
 17 35  1  0  0  0  0
 18 19  2  0  0  0  0
 18 36  1  0  0  0  0
 19 37  1  0  0  0  0
 20 22  2  0  0  0  0
 21 22  1  0  0  0  0
 21 38  1  0  0  0  0
 23 39  1  0  0  0  0
 23 40  1  0  0  0  0
 23 41  1  0  0  0  0
M  CHG  1   3   1
M  END
> <PUBCHEM_COMPOUND_CID>
4084709

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
13
22
27
19
33
12
14
39
8
31
24
32
9
41
20
36
23
6
38
25
26
18
5
11
37
34
16
7
15
10
42
1
35
28
2
40
21
30
29
4
17

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
35
1 -0.19
10 -0.14
11 -0.15
12 -0.3
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.36
20 0.08
21 -0.15
22 0.19
23 0.28
25 0.45
26 0.45
29 0.15
3 -0.91
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
37 0.15
38 0.15
4 0.33
5 0.83
6 -0.33
7 0.65
8 -0.14
9 -0.02

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 2 acceptor
1 3 cation
1 3 donor
1 4 cation
5 4 6 11 12 13 rings
6 10 16 17 20 21 22 rings
6 8 9 14 15 18 19 rings
7 3 4 5 6 7 8 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
003E53E500000003

> <PUBCHEM_MMFF94_ENERGY>
80.4436

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.64

> <PUBCHEM_SHAPE_FINGERPRINT>
10764073 3 16839977528743117265
11477941 20 17752519536667673758
11578080 2 18272373048737153009
12363563 72 18040713705559185633
12553582 1 17676482865524721849
12596602 18 15338548465933738923
12633257 1 16342884039542811339
12788726 201 17532078419939128237
12892183 10 17060061488211830475
13149001 5 17024313148409897745
13383661 66 15742808358386711839
133893 2 17462028723085764957
13544653 18 18200872976071569859
13583140 156 16773790394288405241
13681431 1 17969510492349742461
13994607 96 7925336498141268283
14341114 328 16558474209020944771
14790565 3 17536565449920658405
15375462 189 16487253304708632506
15475509 8 18261384513340138645
15848702 151 18338232782102517193
16752209 62 17095515188904209840
17357779 13 18261661666793830381
1813 80 18334871540580583863
192875 21 15502366820911638238
20775438 99 16379459624669957163
21731228 192 12247685993291367509
22620623 9 18261107422829035765
22907989 373 16951431860964261882
23402539 116 17676481731415952480
23557571 272 18335411335985978700
23559900 14 17096071585328686488
2838139 119 12035712224356282567
46194498 28 17680973408762995727
4921388 177 18190177880218064140
5262128 65 17968936543280078649
5895379 119 12040444535698641399
59444896 2 13866937128785088993
6786 2 17185051466260777377
6913067 236 18337656616545249680
7097593 13 16845581906469998483
81228 2 17968088669227918613
84936 31 17908698776260471585

> <PUBCHEM_SHAPE_MULTIPOLES>
450.22
8.62
2.57
2.16
3.38
1.03
-0.3
-6.61
-0.43
-0.71
-1.64
-0.06
0.03
1.82

> <PUBCHEM_SHAPE_SELFOVERLAP>
994.563

> <PUBCHEM_SHAPE_VOLUME>
242.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$