251562
    alatis_output_mol

 52 56  0     1  0  0  0  0  0999 V2000
   -4.3242   -3.5213   -0.8809 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1434   -1.4584    1.2790 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5278   -2.6306    0.8455 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5867   -0.2076    0.9890 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3393   -2.5914    0.1113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4810    2.1462    1.5789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8639    1.4923    1.5564 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6931    2.3938   -0.0592 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6737    3.1366   -0.9584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9737    0.4362   -1.5517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3643    2.6158    0.2763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7642    1.9876    0.2315 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3889   -0.1418    0.2495 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5636    0.9172   -0.2157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6685    0.5056   -0.1827 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7919   -1.3347   -0.1716 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3988    1.1296   -1.5578 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7893    0.0213    1.1450 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0695   -0.1372   -0.2037 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4931    0.3543   -0.8809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9930   -1.5985   -0.5423 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6484   -1.0028   -0.8673 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3269    2.5168   -1.0196 N   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0857   -0.7039    2.1556 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9485   -2.1982   -0.7578 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2497   -2.1268   -0.5683 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7876   -4.1069   -0.1283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9168   -3.7080   -1.8791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3768   -3.8164   -0.8704 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0671   -1.5142    1.8488 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9778   -3.5915    1.0816 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0783    0.6978    1.3334 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8612   -3.5052   -0.2254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5988    3.2124    1.8086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8726    1.7249    2.3880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3044    1.5767    2.5568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5149    2.0365    0.8616 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5230    2.6571    0.9914 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7081    2.7155   -0.3183 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5940    4.1820   -0.6353 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0707    3.1788   -1.9818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6134    0.9422   -2.2894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8600   -0.5842   -1.9228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4674    3.6758    0.5409 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2131    2.1428    1.0802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3560    2.5274   -0.5229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0341   -0.0287    0.5374 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6948    1.2144   -2.6135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8051   -0.3864    1.1063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6627    0.3470   -0.9916 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0235   -1.6712   -1.2963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1848   -0.3560    2.2422 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>
251562

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

> <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>
5

> <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>
0003D6AA00000001

> <PUBCHEM_MMFF94_ENERGY>
57.7421

> <PUBCHEM_FEATURE_SELFOVERLAP>
56.086

> <PUBCHEM_SHAPE_FINGERPRINT>
10928967 22 18044094558145366738
11370993 144 17558264324536352666
11552529 35 18200303325937810786
11578080 2 18187916326887708221
12422481 6 17906487379715603321
12553582 1 18336837381392723446
12633257 1 18130512937507921440
12714826 92 17241331239948291372
12788726 201 17843699982806545391
12892183 10 17988349443180750002
13004483 165 18200587120587244879
13103583 49 18270686359471363336
13140716 1 18342454828921643052
13544653 18 18113616772757754732
13583140 156 16916769761331020522
14178342 30 18272656709925420671
14787075 74 17264971079158649685
14844126 61 17755568357472341786
14950920 106 17987222340773067298
15163728 17 11527371801499478824
15537594 2 18261406502966350398
16110190 28 18340492145453837338
16728300 4 17970916549189604147
17349148 13 18060419097645627101
17492 89 18338517542355422703
17780758 139 18270390573848492202
1813 80 17531823346162841964
19141452 34 18267020561792454089
19319366 153 17402610148199472021
20775438 99 11968518989892113720
20775530 9 18260829310527082794
21421861 104 18267884937088067793
235170 7 13768509526017532586
23559900 14 18338502127617135477
3459 110 18271227362490062040
3737641 26 17974854969675949050
3797600 57 17416977307742103008
392239 28 17627219405824366664
484985 159 18046046190756862582
56633871 153 18268150864188877459
5924683 9 18271799108288929379
7064713 232 17988084383078473379
7097593 13 18340775857549541324
7471813 234 18056465369458554047

> <PUBCHEM_SHAPE_MULTIPOLES>
507.5
9.58
3.88
1.52
3.16
0.7
-0.34
7.63
-3.95
-0.93
0.64
-0.83
-0.23
-2.42

> <PUBCHEM_SHAPE_SELFOVERLAP>
1116.095

> <PUBCHEM_SHAPE_VOLUME>
269.7

> <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

> <ALATIS_Warnings>

> <ALATIS_Errors>

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


> <ALATIS_Mixture_Map>

$$$$
