21171
    alatis_inchified_mol

 46 50  0     1  0  0  0  0  0999 V2000
    6.4782    0.7140   -1.2574 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6338   -1.8380    1.5966 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4100    2.2036   -0.2143 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8033    2.1472   -0.1922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9695   -2.5033   -0.7458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6245   -2.5812   -0.0290 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1443    1.1019   -0.1233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1285   -1.2357   -0.5797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8099    0.9961    0.5353 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5001   -1.4692    0.2281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2862    1.4365    0.1840 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6512    1.0339   -0.0750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7400   -1.2663   -0.3675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0623   -0.1361    0.1614 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3018   -0.2025    0.0601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5519   -0.1817    0.3937 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4487    0.9229   -0.0354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8151   -0.0958   -0.2232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1743    0.9873    0.3243 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7020   -0.2479    0.0935 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1150   -1.3369   -0.2552 N   0  0  2  0  0  0  0  0  0  0  0  0
    5.8104    0.8841   -0.0089 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3515   -1.4371    0.2586 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1554    0.1023   -0.3476 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0326    2.0020    0.6187 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2555    1.5497   -1.9282 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1865   -0.2316   -1.7252 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5553    0.6934   -1.0698 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3626   -1.1595    2.0510 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7240   -1.8663    2.2035 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0648   -2.8425    1.5686 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9183    3.1651   -0.3387 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3787    3.0630   -0.2961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5527   -3.3975   -0.4946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8169   -2.4984   -1.8325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7676   -2.7659    1.0443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0727   -3.4371   -0.4366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1734    1.9618    0.4785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1519    1.2983   -1.1628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6494   -2.0878   -1.0042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3405    1.8637    0.9861 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9842   -2.2692   -0.3457 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5111   -1.7520    1.2886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7134    2.0832   -0.5910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9732    1.4085    1.0376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4131   -0.2563    1.4830 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 26  1  0  0  0  0
  1 27  1  0  0  0  0
  1 28  1  0  0  0  0
  2 29  1  0  0  0  0
  2 30  1  0  0  0  0
  2 31  1  0  0  0  0
  3  4  2  0  0  0  0
  3 32  1  0  0  0  0
  4 33  1  0  0  0  0
  5 13  1  0  0  0  0
  5 34  1  0  0  0  0
  5 35  1  0  0  0  0
  6  5  1  0  0  0  0
  6 36  1  0  0  0  0
  6 37  1  0  0  0  0
  7 12  1  0  0  0  0
  7 38  1  0  0  0  0
  7 39  1  0  0  0  0
  8 18  1  0  0  0  0
  8 40  1  0  0  0  0
  9 19  1  0  0  0  0
  9 41  1  0  0  0  0
 10 15  1  0  0  0  0
 10 42  1  0  0  0  0
 10 43  1  0  0  0  0
 11 44  1  0  0  0  0
 11 45  1  0  0  0  0
 12  3  1  0  0  0  0
 12 15  2  0  0  0  0
 13  8  2  0  0  0  0
 14  9  2  0  0  0  0
 14 13  1  0  0  0  0
 15 20  1  0  0  0  0
 16  7  1  0  0  0  0
 16 14  1  0  0  0  0
 16 46  1  0  0  0  0
 17  4  1  0  0  0  0
 19 18  2  0  0  0  0
 20 17  2  0  0  0  0
 21  6  1  0  0  0  0
 21 10  1  0  0  0  0
 21 16  1  0  0  0  0
 22  1  1  0  0  0  0
 22 17  1  0  0  0  0
 23  2  1  0  0  0  0
 23 20  1  0  0  0  0
 24 11  1  0  0  0  0
 24 18  1  0  0  0  0
 25 11  1  0  0  0  0
 25 19  1  0  0  0  0
M  END

> <PUBCHEM_COMPOUND_CID>
21171

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
3
6
4
7
5
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.36
10 0.41
11 0.14
12 -0.14
13 -0.14
14 -0.14
15 -0.15
16 -0.15
17 0.08
18 -0.15
19 0.08
2 -0.36
20 0.08
21 0.08
22 -0.15
23 0.56
24 0.28
25 0.28
3 -0.36
35 0.15
36 0.15
37 0.15
38 0.15
4 -0.36
5 -0.81
6 0.41
7 0.14
8 -0.14
9 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 cation
5 1 2 19 20 23 rings
6 13 14 17 18 21 22 rings
6 5 6 7 10 13 14 rings
6 5 6 8 9 11 12 rings
6 8 12 15 16 19 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
000052B300000002

> <PUBCHEM_MMFF94_ENERGY>
90.6887

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.973

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18334304150205991849
10411042 1 17761211012518795234
10595046 47 18339077223896000575
10763959 59 17676200260834930269
10906281 52 18336841835374178622
11315181 36 17203336649541280288
11578080 2 17344612971629658264
12107183 9 18194116313604310858
12236239 1 18408601448933911411
12788726 201 17988650653115922656
12838862 33 18339344327707066449
13140716 1 18409442618036383002
13533116 47 17775004536207039590
13583140 156 17968669309866081683
13785724 45 17834110849606480730
14251764 18 18335417975957575043
14790565 3 18411703162524821353
15183329 4 18413388730903379749
15196674 1 18411417336661720367
15250474 111 18340189886593266078
1577012 14 18412823573616206621
17349148 13 18060136548261921006
18681886 176 17988360481484246288
20511986 3 18341315778167850928
20715895 44 18196933275923490449
21033648 144 18261099829078618741
21033650 10 16772140014466347393
21133410 171 16975272752580596350
21267235 1 18339932635252580151
21421861 104 17895177884821886874
21703447 108 17339822476518567987
22393880 68 18199751504487123022
23402539 116 18202280333712281901
23559900 14 17988921232066493128
25147074 1 18337939169058260462
300161 21 18342453764175857520
3004659 81 18412265017482822926
335352 9 18411420601158580174
345986 75 17825646890873235408
34797466 226 16773517771265729648
34934 24 18409164454964507130
350125 39 18410009914359797845
3545911 37 18413392055144763221
3680242 22 18336826381770670274
4017518 198 17489592247577014422
4073 2 17968382363196098290
4214541 1 18340769333673560245
474 4 18186522141742425993
5104073 3 18335698372987289443
543358 83 18408603682480442010
59755656 215 18272660025988222636
59755656 520 17458343073924900987
6328613 192 18336273452524914412
7226269 152 17846785100469686073
9981440 41 17255116173603250329

> <PUBCHEM_SHAPE_MULTIPOLES>
486.03
14.65
2.51
0.87
1.21
0.61
0.07
-5.44
-0.75
-0.12
0.04
-0.65
0.2
-1.73

> <PUBCHEM_SHAPE_SELFOVERLAP>
1082.471

> <PUBCHEM_SHAPE_VOLUME>
258.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

> <ALATIS_Standard_InChI>
InChI=1S/C20H21NO4/c1-22-17-4-3-12-7-16-14-9-19-18(24-11-25-19)8-13(14)5-6-21(16)10-15(12)20(17)23-2/h3-4,8-9,16H,5-7,10-11H2,1-2H3/t16-/m0/s1

$$$$
