11184669
  -OEChem-04242411543D

 39 40  0     0  0  0  0  0  0999 V2000
   -3.5450    3.1911    0.1064 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7864   -2.2525    0.3791 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3638   -2.5213   -1.6061 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3697    0.6904    0.2364 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6954   -0.5395   -0.2546 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5239   -0.7565    1.0403 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7109   -0.1761   -1.3707 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4702    0.4082    1.3604 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6144    0.9980   -0.9829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4553    0.4728   -0.1567 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0902   -1.8842   -0.5980 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2797    1.7862    0.5683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2676    0.7064   -1.2628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6801    1.1514    1.0380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3128    1.6258   -1.1738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7254    2.0707    1.1272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5419    2.3080    0.0213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4355   -3.5123    0.1799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3683   -3.7668    1.3482 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1367   -1.6638    0.9255 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8848   -0.9608    1.9087 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2076    0.0591   -2.3164 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3589   -1.0379   -1.5886 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9296    1.3148    1.6465 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0676    0.1165    2.2337 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3116    1.1752   -1.8111 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0184    1.9116   -0.8619 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9881    1.9589   -0.2496 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8770    1.5364    1.4522 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7462    2.7231    0.7657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1130    0.1813   -2.2010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1141    0.9795    1.9438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9496    1.8096   -2.0340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9108    2.5951    2.0600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0085   -3.4854   -0.7535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6836   -4.3073    0.1252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8859   -4.7231    1.2336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8109   -3.7761    2.2906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1130   -2.9679    1.4268 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2 11  1  0  0  0  0
  2 18  1  0  0  0  0
  3 11  2  0  0  0  0
  4  8  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  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6  8  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7  9  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 15  1  0  0  0  0
 13 31  1  0  0  0  0
 14 16  2  0  0  0  0
 14 32  1  0  0  0  0
 15 17  2  0  0  0  0
 15 33  1  0  0  0  0
 16 17  1  0  0  0  0
 16 34  1  0  0  0  0
 18 19  1  0  0  0  0
 18 35  1  0  0  0  0
 18 36  1  0  0  0  0
 19 37  1  0  0  0  0
 19 38  1  0  0  0  0
 19 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11184669

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.19
10 -0.14
11 0.66
12 0.27
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 0.19
18 0.28
2 -0.43
3 -0.57
31 0.15
32 0.15
33 0.15
34 0.15
4 -0.81
5 0.2
8 0.27
9 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 3 acceptor
1 4 cation
6 10 13 14 15 16 17 rings
6 4 5 6 7 8 9 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>
00AAAA1D00000001

> <PUBCHEM_MMFF94_ENERGY>
44.1274

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
11582403 64 15578883956665407829
12326174 3 17465389616324300874
12423570 1 14899394859040463590
12643181 29 18268436742630764622
12788726 201 17972606764590874690
13132413 78 17331412372301995453
13134695 92 17472698504106804727
13140716 1 17976541929338288363
13149001 5 17910703988995453358
13955234 65 17760935039626741041
14787075 74 18130498708893485009
14817 1 13176852732369650910
15490181 8 18270110206714900134
15906896 17 18340190977435253398
16945 1 18262521514671973486
1813 80 17620769709265321654
19765921 60 18128521687711937609
20097449 115 17689154934165699843
20510252 161 18120929770739045010
20559304 39 17125067660688284073
20600515 1 17683530910920771102
20645476 183 18340471305993286488
21041028 32 17688033428332147859
21330990 113 17627267702710478086
21524375 3 18199451191483249580
22112679 90 17759831494407111899
2255824 54 17693376642473200071
23419403 2 16266356994872002229
23557571 272 18123475144547330700
23558518 356 18339343193920102958
23598288 3 18267570464141729954
2748010 2 18047500866415361475
283562 15 18045211902613888698
3250762 1 18269856258273734734
394222 165 17911790280982469033
4175511 71 17546736305495752795
4340502 62 18338519608872729201
474 4 18126559029386357072
495365 180 17828770538841435421
6442390 28 18268166300527452249
7364860 26 17554602898827715372
81228 2 18191321561199828162
9981440 41 17630294598455914826

> <PUBCHEM_SHAPE_MULTIPOLES>
367.02
5.06
4.19
1.48
4.96
0.22
0.12
-0.69
-1.3
-6.41
-0.57
0.06
0.21
0.76

> <PUBCHEM_SHAPE_SELFOVERLAP>
766.029

> <PUBCHEM_SHAPE_VOLUME>
209.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$