13501
    alatis_output_mol

 53 57  0     1  0  0  0  0  0999 V2000
   -0.6208   -2.7500   -2.0585 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6935   -0.4460    0.9389 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0787    2.2592   -1.1142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6691    2.0118   -2.1158 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4857   -1.7894    0.2744 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8647   -1.7091    0.0577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5077   -3.0249    0.3269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9874   -3.1953    0.3039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2771   -1.2582    0.5496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7209    1.9478    0.3879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9416   -1.5833    0.2603 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7742   -0.6121    0.4250 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5096   -0.4622   -0.0024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6669    0.0592    0.4314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0342   -0.5751   -0.1543 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4223    0.6057    0.3667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5812   -0.9105   -0.4553 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3310   -0.3970    0.6706 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7840    0.7191    0.1538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7898    1.0388    0.0349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4735    0.7564   -0.2649 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4484    1.6687    0.5557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3130   -2.3469   -0.6859 N   0  0  1  0  0  0  0  0  0  0  0  0
    1.6595    2.8651    0.5586 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8558   -0.4216   -0.2145 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3981    1.9275    0.0975 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6714    1.7573   -0.7113 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9140    0.5472    0.6727 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3749    2.2662   -0.0202 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2381    1.0517    0.7310 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0083   -2.1974   -2.7655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3925   -3.8111   -2.2081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6670   -2.5809   -2.3335 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7342   -0.3944    0.6076 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4887    0.4150    1.5831 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5496   -1.3761    1.4976 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1393    2.0070   -1.0290 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9973    3.3403   -1.2600 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6359    1.7615   -1.9840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5852    2.5384   -2.4000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8125    2.6512   -2.3454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5802    1.0859   -2.6928 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0191   -2.7641    0.3509 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4401   -2.6245   -0.0575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8978   -3.4847    1.2430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9529   -3.5565   -0.5232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5871   -2.9702    1.3005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7378   -4.2500    0.1326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9860   -2.0219    0.8523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4091    2.2412   -0.4130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9610    2.5255    1.2880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2997   -0.3747   -1.3722 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0437   -0.7761    1.6584 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 31  1  0  0  0  0
  1 32  1  0  0  0  0
  1 33  1  0  0  0  0
  2 34  1  0  0  0  0
  2 35  1  0  0  0  0
  2 36  1  0  0  0  0
  3 37  1  0  0  0  0
  3 38  1  0  0  0  0
  3 39  1  0  0  0  0
  4 40  1  0  0  0  0
  4 41  1  0  0  0  0
  4 42  1  0  0  0  0
  5  6  2  0  0  0  0
  5 43  1  0  0  0  0
  6 13  1  0  0  0  0
  6 44  1  0  0  0  0
  7 45  1  0  0  0  0
  7 46  1  0  0  0  0
  8  7  1  0  0  0  0
  8 47  1  0  0  0  0
  8 48  1  0  0  0  0
  9 14  1  0  0  0  0
  9 49  1  0  0  0  0
 10 50  1  0  0  0  0
 10 51  1  0  0  0  0
 11  7  1  0  0  0  0
 11  9  2  0  0  0  0
 12  5  1  0  0  0  0
 12 16  2  0  0  0  0
 15 11  1  0  0  0  0
 15 21  2  0  0  0  0
 16 19  1  0  0  0  0
 16 22  1  0  0  0  0
 17 15  1  0  0  0  0
 17 18  1  0  0  0  0
 17 52  1  0  0  0  0
 18 12  1  0  0  0  0
 18 53  1  0  0  0  0
 19 13  2  0  0  0  0
 20 14  2  0  0  0  0
 21 20  1  0  0  0  0
 23  1  1  0  0  0  0
 23  8  1  0  0  0  0
 23 17  1  0  0  0  0
 24 22  2  0  0  0  0
 25  2  1  0  0  0  0
 25 13  1  0  0  0  0
 26  3  1  0  0  0  0
 26 19  1  0  0  0  0
 27  4  1  0  0  0  0
 27 21  1  0  0  0  0
 28 10  1  0  0  0  0
 28 14  1  0  0  0  0
 29 10  1  0  0  0  0
 29 20  1  0  0  0  0
 30 18  1  0  0  0  0
 30 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
13501

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
4
10
7
2
9
8
3
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
33
1 -0.43
10 0.42
11 -0.14
12 0.27
13 -0.14
14 0.14
15 -0.14
16 0.08
17 0.27
18 0.09
19 -0.15
2 -0.36
20 0.08
21 0.08
22 0.63
23 -0.15
24 0.08
25 -0.15
26 0.08
27 0.56
28 0.28
29 0.28
3 -0.36
30 0.28
4 -0.36
40 0.15
41 0.15
42 0.15
5 -0.36
6 -0.57
7 -0.36
8 -0.81
9 0.41

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 8 cation
5 1 10 15 18 22 rings
5 3 4 20 21 27 rings
6 11 13 16 19 20 21 rings
6 15 18 23 24 25 26 rings
6 8 9 11 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
000034BD00000001

> <PUBCHEM_MMFF94_ENERGY>
123.2356

> <PUBCHEM_FEATURE_SELFOVERLAP>
61.175

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 18339361868959859641
10411042 1 17905891732213833459
10675989 125 16460495237548667085
11014199 57 17545602717613514862
11524674 6 17846495928637410870
11578080 2 17273118323165820906
12422481 6 18260551112652272740
12633257 1 18264199232409769947
12788726 201 17632027363824589352
13140716 1 18267296710888119370
13402501 40 18411702041263933583
13533116 47 10735883846292205644
14341114 176 18409455778074796617
14790565 3 18338804420437798137
15196674 1 18410856589730954058
15238133 3 18408610266654861390
1601671 61 18341332214833450552
16087824 20 18268151963558295033
16110190 28 18335701676107380548
17349148 13 10231765491243865456
1813 80 16660646267039384453
19319366 153 17894909603462937778
19591789 44 18337388236549511747
21033648 29 17631715149961853826
21133410 171 17188911134337910366
21236236 1 18341611551360007527
21267235 1 18411144610907886226
21279426 13 18197221347373745535
21421861 104 17968364655584260714
23227448 37 18338517542344483670
23559900 14 18342734131262106680
238 59 17614520828296915605
3004659 81 18408326580012573192
3298306 158 18272939297288456022
335352 9 18412262826959883390
34934 24 18412820275229497338
350125 39 18408323259143224728
3680242 22 18335419007335627010
4073 2 18040722519465431210
5104073 3 18336260249589036546
5265222 85 18268721674512218878
59755656 215 18340774732801171742
6287921 2 17901105544453080340
7226269 152 17917710184424336048

> <PUBCHEM_SHAPE_MULTIPOLES>
571.32
12.68
3.37
1.13
6.43
0.8
0.63
-4.68
-2.39
-1.19
0.66
-0.1
-0.01
-0.26

> <PUBCHEM_SHAPE_SELFOVERLAP>
1273.86

> <PUBCHEM_SHAPE_VOLUME>
306.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

> <ALATIS_Standard_InChI>
InChI=1S/C22H23NO7/c1-23-8-7-11-9-14-20(29-10-28-14)21(27-4)15(11)17(23)18-12-5-6-13(25-2)19(26-3)16(12)22(24)30-18/h5-6,9,17-18H,7-8,10H2,1-4H3/t17-,18+/m0/s1

> <ALATIS_Warnings>

> <ALATIS_Errors>

> <ALATIS_Map>
new index	atom name	original index
1	C	17
2	C	30
3	C	29
4	C	28
5	C	23
6	C	25
7	C	14
8	C	12
9	C	19
10	C	27
11	C	13
12	C	15
13	C	26
14	C	21
15	C	11
16	C	18
17	C	9
18	C	10
19	C	24
20	C	20
21	C	16
22	C	22
23	N	8
24	O	6
25	O	7
26	O	5
27	O	2
28	O	4
29	O	3
30	O	1
31	H	37
32	H	39
33	H	38
34	H	53
35	H	52
36	H	51
37	H	49
38	H	50
39	H	48
40	H	45
41	H	47
42	H	46
43	H	41
44	H	42
45	H	35
46	H	36
47	H	33
48	H	34
49	H	40
50	H	43
51	H	44
52	H	31
53	H	32


> <ALATIS_Mixture_Map>

$$$$
