2866
    alatis_output_mol

 52 56  0     1  0  0  0  0  0999 V2000
    4.3136   -3.9624    0.2083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2349   -0.7867    0.3989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7558   -2.0713    0.1510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3732    0.3157    0.3774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4043   -2.2955   -0.1256 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5268    2.4405    0.1227 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6387    1.5981    0.7526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7463    2.4454    0.1546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3866    2.9416   -0.3923 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6847   -0.2079    0.1134 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0287    2.6646   -0.2497 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1486    1.8176    0.3753 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0058    0.1156    0.1017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8758    0.9705   -0.0026 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0917    0.3638   -0.1419 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5523   -1.1853   -0.1430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3895    0.6976   -0.5113 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5937    0.1446    0.2770 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2059   -0.4749    0.5137 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7786    0.1836   -0.2843 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2098   -1.8840   -0.0053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1965   -1.1128   -0.3866 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2786    2.0708    0.0548 N   0  0  1  0  0  0  0  0  0  0  0  0
    4.9055    0.1092   -1.1173 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4334   -2.3042   -0.8525 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1971   -2.5941    0.6111 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3900   -4.5038    0.4346 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5467   -4.0240   -0.8589 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1330   -4.4145    0.7733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2902   -0.6373    0.6112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4431   -2.9132    0.1721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7615    1.3114    0.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0332   -3.2963   -0.3194 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5624    3.4525    0.5435 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7026    2.5401   -0.9557 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6048    2.0481    0.4953 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5432    1.6286    1.8448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5603    2.9606   -0.3673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8236    2.6935    1.2205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4162    2.9833   -1.4895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2370    3.9672   -0.0333 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5142   -0.3037    1.1950 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5686   -1.2109   -0.3007 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0813    3.6746    0.1758 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1741    2.7596   -1.3338 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9890    1.8036    1.4644 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2489    0.3741   -1.2306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2316    0.7390   -1.5991 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3720   -0.4240    0.7985 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0096   -0.5286    1.5934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6088   -1.9048   -0.6073 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7916    0.4937   -1.2295 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 27  1  0  0  0  0
  1 28  1  0  0  0  0
  1 29  1  0  0  0  0
  2  3  2  0  0  0  0
  2 30  1  0  0  0  0
  3 31  1  0  0  0  0
  4  2  1  0  0  0  0
  4 32  1  0  0  0  0
  5  3  1  0  0  0  0
  5 33  1  0  0  0  0
  6  7  1  0  0  0  0
  6 34  1  0  0  0  0
  6 35  1  0  0  0  0
  7 36  1  0  0  0  0
  7 37  1  0  0  0  0
  8 38  1  0  0  0  0
  8 39  1  0  0  0  0
  9  8  1  0  0  0  0
  9 40  1  0  0  0  0
  9 41  1  0  0  0  0
 10 17  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  6  1  0  0  0  0
 12 11  1  0  0  0  0
 12 46  1  0  0  0  0
 13  4  2  0  0  0  0
 13 16  1  0  0  0  0
 14  8  1  0  0  0  0
 14 13  1  0  0  0  0
 15 10  1  0  0  0  0
 15 12  1  0  0  0  0
 15 19  1  0  0  0  0
 15 47  1  0  0  0  0
 16  5  2  0  0  0  0
 17 20  1  0  0  0  0
 17 48  1  0  0  0  0
 18  7  1  0  0  0  0
 18 49  1  0  0  0  0
 19 18  1  0  0  0  0
 19 21  1  0  0  0  0
 19 50  1  0  0  0  0
 20 14  2  0  0  0  0
 22 16  1  0  0  0  0
 22 20  1  0  0  0  0
 22 51  1  0  0  0  0
 23  9  1  0  0  0  0
 23 11  1  0  0  0  0
 23 17  1  0  0  0  0
 24 18  1  0  0  0  0
 24 52  1  0  0  0  0
 25 21  2  0  0  0  0
 26  1  1  0  0  0  0
 26 21  1  0  0  0  0
M  END

> <PUBCHEM_COMPOUND_CID>
2866

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
15
5
50
34
21
12
31
35
38
13
51
18
46
17
41
33
20
19
44
48
14
23
47
43
24
29
37
16
27
8
32
9
42
36
6
52
1
3
49
30
10
11
28
4
40
25
7
39
22
45
26

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.68
10 0.06
11 0.27
13 0.28
15 -0.33
16 0.27
17 -0.18
18 0.18
19 0.66
2 -0.43
21 -0.15
22 -0.15
23 -0.15
24 -0.15
25 -0.15
26 0.28
3 -0.57
4 -0.81
44 0.27
45 0.4
46 0.15
47 0.15
48 0.15
49 0.15
5 0.03
9 0.45

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 acceptor
1 1 donor
1 3 acceptor
1 4 cation
1 5 cation
1 5 donor
5 5 15 17 20 21 rings
6 20 21 22 23 24 25 rings
6 4 6 7 8 9 11 rings
6 4 9 15 16 17 18 rings
6 6 7 10 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
5

> <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>
00000B3200000002

> <PUBCHEM_MMFF94_ENERGY>
54.5347

> <PUBCHEM_FEATURE_SELFOVERLAP>
56.036

> <PUBCHEM_SHAPE_FINGERPRINT>
10050765 1 18337953364452629448
10616163 171 18413107260221493556
10906281 52 18116165543410905064
11578080 2 17459453469115901924
11963148 33 18263637519259964266
12107183 9 18053672369516435569
12236239 1 17916872434300707769
12293681 25 17968396614029631066
12553582 1 18340475759504776238
12596602 18 17274266170192041363
12623949 98 18272099274625910630
13140716 1 17908416210214101808
13150687 139 17825972557418132772
13402501 40 18337390542762301019
13533116 47 18409449180688473291
13544653 18 18333736827332388401
13551218 46 18411419505978920547
13911852 28 18411132511795408095
14341114 176 18341618130922545617
14617045 38 18410863186974832942
14790565 3 17761215818228327956
14840074 17 17988922327272266751
14863182 85 18263364853576863884
14866123 147 18051413964333212017
15042514 8 18265896844119459305
15196674 1 18338233769570714961
15250474 111 18128524041502189975
15320467 1 17833831955657448211
15352361 1 18409729560590642795
15475509 84 17917433060123506649
15927050 60 17260188221111367820
16992610 120 17976263758295423700
16992752 21 17907021682681154550
17492 89 18338513041297963026
17844677 252 18412269402259427385
17857418 61 18411697716659101919
17909252 39 18342181021152853754
1813 80 17603587434815116829
1979834 28 17846779577036670358
21033650 10 16154548649581075253
21197605 99 18122909994991217171
21267235 1 18411426132538536252
21279426 13 18262510391508575829
21421861 104 18335129891416573474
21792934 111 18339632348909931073
221490 88 18338796702818773922
22950370 63 18409452474986138603
23522609 53 18121251794086370028
23559900 14 18339351959969115264
239999 70 18130515214515698180
3004659 81 18186518842891181045
314194 84 18340484594774983627
335352 9 18266176124605265517
3421961 26 18411697677730187250
345986 75 17917993841070327376
350125 39 18412546513370406824
4073 2 18189339133472191379
46194498 28 17385724746004736493
463206 1 18194681703363218199
5104073 3 18271803463105998528
59755656 215 18409168848156920822
6823239 73 17916319259698231502
9709674 26 18335141990001965842

> <PUBCHEM_SHAPE_MULTIPOLES>
507.5
13.26
3.8
0.76
8.06
1.49
-0.03
7.46
1.63
-3.19
0.02
-0.31
0.01
0.11

> <PUBCHEM_SHAPE_SELFOVERLAP>
1115.419

> <PUBCHEM_SHAPE_VOLUME>
270.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

> <ALATIS_Standard_InChI>
InChI=1S/C21H26N2O3/c1-26-21(25)19-15-10-17-20-14(13-4-2-3-5-16(13)22-20)8-9-23(17)11-12(15)6-7-18(19)24/h2-5,12,15,17-19,22,24H,6-11H2,1H3/t12-,15-,17-,18-,19+/m0/s1

$$$$
