4740
    alatis_output_mol

 38 39  0     0  0  0  0  0  0999 V2000
   -6.8604    0.4769   -1.4107 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3845    3.0619   -0.0566 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9053   -2.9489   -0.4515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4086    0.0170    0.3991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9568   -0.0875   -0.0843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3973    0.1600   -0.7575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9675   -0.2387    1.0673 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5367    0.9159   -0.6315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8478    0.2622   -0.3157 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4496    0.7242    0.0339 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9983   -0.4948   -0.2575 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1123    0.9216    0.4909 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9320   -1.6246    0.3161 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2978   -0.3787   -0.6724 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4440    1.6279   -0.2084 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2770   -1.6738   -0.1287 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4151   -0.3104    0.6066 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1933    0.2065    0.8634 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6376    2.0245    0.7478 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2415   -2.6413    0.4498 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8677    0.4868   -0.9852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6720    1.4351   -1.9009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7941   -0.3379   -2.1360 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3477    3.4988   -0.3322 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1609    3.2903    0.9884 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6022    3.4475   -0.7150 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2171   -3.7848   -0.3021 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2210   -2.9346   -1.4992 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7771   -3.0896    0.1949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5086    0.8765    1.0737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6619   -0.8735    0.9879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7052    0.8053   -0.6703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8603   -0.9421   -0.7656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3136   -0.7056   -1.4243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1594    1.0624   -1.3320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2075   -1.1399    1.6433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0741    0.6092    1.7544 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4728    1.3897   -0.8943 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  1 22  1  0  0  0  0
  1 23  1  0  0  0  0
  2 24  1  0  0  0  0
  2 25  1  0  0  0  0
  2 26  1  0  0  0  0
  3 27  1  0  0  0  0
  3 28  1  0  0  0  0
  3 29  1  0  0  0  0
  4  6  1  0  0  0  0
  4 30  1  0  0  0  0
  4 31  1  0  0  0  0
  5  4  1  0  0  0  0
  5 32  1  0  0  0  0
  5 33  1  0  0  0  0
  6  9  1  0  0  0  0
  6 34  1  0  0  0  0
  6 35  1  0  0  0  0
  7  5  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
  9  1  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 14  8  2  0  0  0  0
 14 11  1  0  0  0  0
 15  2  1  0  0  0  0
 15  8  1  0  0  0  0
 15 10  1  0  0  0  0
 16  3  1  0  0  0  0
 16 11  1  0  0  0  0
 16 13  1  0  0  0  0
 17  7  1  0  0  0  0
 17 12  1  0  0  0  0
 17 13  1  0  0  0  0
 18  9  2  0  0  0  0
 19 12  2  0  0  0  0
 20 13  2  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4740

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.57
11 -0.24
12 0.71
13 0.29
14 0.69
15 0.06
16 0.04
17 0.3
18 0.26
19 0.45
2 -0.57
20 0.06
29 0.15
3 -0.57
4 -0.42
5 -0.42
6 0.05
7 -0.57
8 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 acceptor
1 3 acceptor
3 6 7 16 cation
5 6 7 11 13 16 rings
6 4 5 11 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
3

> <PUBCHEM_CONFORMER_ID>
0000128400000001

> <PUBCHEM_MMFF94_ENERGY>
25.6889

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.561

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 17978230461756990546
10693767 8 17987806198664728558
11471102 20 18411142437406391072
11796584 16 14189578542077407141
12236239 1 17561085787194599801
12730499 353 18333737931139113715
12788726 201 17346325847826963865
13540713 4 18051991495879717210
13836976 161 18272933825589401878
13955234 65 18409445869163219426
14528608 73 18410288129999123869
14576447 43 18131630071491994599
15183329 4 17846779573490483645
15475509 35 13901631766905839446
16945 1 18268170737603280210
17834072 33 18343017801014454655
17844677 252 18337957779974103661
20612939 158 18411419479982256883
20645477 70 18339362963654410487
21637258 2 15410620237964198852
221357 26 18411131403841675381
22289505 5 18409441454216420149
2334 1 17909001138242793754
23402655 69 18342739641367549927
23424782 7 18187929526144608123
23557571 272 17095523968197080013
23559900 14 18128550435046362084
2748010 2 17980502349321778874
2871803 45 18412266112156450324
29717793 49 17561089085587357277
3060560 45 18411699889575080214
335352 9 18410578397079942094
4072396 5 18336253597059247506
42630746 31 18411696573791781738
495365 180 18271238434763094856
5281201 14 18335700477869345701
59682541 52 18342163441977948245
6025842 7 18412260614772631879
6327066 14 18047752886834352636
7164475 11 18057609758956954200
8272917 22 18341618092056927975

> <PUBCHEM_SHAPE_MULTIPOLES>
374.06
13.2
2.55
0.95
26.96
0.47
-0.05
-3.81
-4.51
-4.44
-0.02
0.82
-0.05
0.37

> <PUBCHEM_SHAPE_SELFOVERLAP>
777.366

> <PUBCHEM_SHAPE_VOLUME>
214.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

> <ALATIS_Standard_InChI>
InChI=1S/C13H18N4O3/c1-9(18)6-4-5-7-17-12(19)10-11(14-8-15(10)2)16(3)13(17)20/h8H,4-7H2,1-3H3

> <ALATIS_Warnings>

> <ALATIS_Errors>

> <ALATIS_Map>
new index	atom name	original index
1	C	20
2	C	18
3	C	17
4	C	10
5	C	9
6	C	15
7	C	8
8	C	16
9	C	19
10	C	11
11	C	13
12	C	12
13	C	14
14	N	7
15	N	6
16	N	5
17	N	4
18	O	3
19	O	1
20	O	2
21	H	38
22	H	36
23	H	37
24	H	33
25	H	35
26	H	34
27	H	30
28	H	32
29	H	31
30	H	25
31	H	26
32	H	23
33	H	24
34	H	27
35	H	28
36	H	21
37	H	22
38	H	29


> <ALATIS_Mixture_Map>

$$$$
