60823
    alatis_output_mol

 76 79  0     1  0  0  0  0  0999 V2000
   -1.3241   -3.0999    1.4405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9352   -1.8320    3.5352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8626    4.3200   -1.9814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0940   -2.9125   -1.5250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8777    4.4186   -0.5902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2957    3.2032   -2.5955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0333   -2.1307   -0.3717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9471   -3.1129   -2.2932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3259    3.4003    0.1871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7439    2.1847   -1.8182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8255   -1.5489    0.0136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7392   -2.5312   -1.9079 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9989    2.0028   -0.6208 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4170    3.2178    1.3848 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0251    2.9131   -0.8744 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4429    4.1280    1.1313 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4473   -1.2165    1.2192 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5803   -0.3344    2.1283 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5791   -2.6487    0.9881 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8126   -3.1249   -1.2008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9533   -1.9004    2.3428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7591    2.2833   -0.4268 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1949    2.1553    0.5088 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2469    3.9758    0.0018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6784   -1.7492   -0.7544 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7416   -1.7120    1.8781 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0315   -2.1044   -0.3741 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8309   -2.7456   -2.6619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1907    1.2338    0.3742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8115    0.0728    0.8978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8535   -0.6250    1.5997 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1278    1.2100    0.7719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1792   -0.3427    0.7529 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2325    4.8495   -0.2414 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4511   -1.1575   -0.3628 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3212    0.0758    1.5166 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3901   -2.4373    3.0602 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8234   -0.9362   -0.1694 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9513   -3.8220   -3.4785 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7344   -1.5960   -3.0713 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0484   -0.0236    1.5867 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6944   -3.1286    0.5448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1783   -4.0399    1.9847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3703   -3.0713    1.1264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9745   -1.7380    3.2088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7020   -0.9798    4.1827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8631   -2.7437    4.1386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2921    5.1128   -2.5867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0344   -3.3656   -1.8250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3191    5.2883   -0.1123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2842    3.1265   -3.6788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9272   -1.9757    0.2256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9946   -3.7218   -3.1913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3461    3.4925    1.2706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3066    1.3204   -2.3125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8624   -0.9592    0.9179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8528   -2.6952   -2.5153 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8373    1.1817   -1.3152 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7989    3.3503    2.2697 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6513    2.7948   -1.7537 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6161    4.9554    1.8131 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8521   -2.0869    0.9138 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6842   -0.6643    0.3050 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1382    0.5731    2.3855 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3708   -0.8002    3.0947 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4691   -2.9413    1.5624 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0142   -3.5780    0.8346 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8506   -3.2027   -0.8609 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3309   -4.1061   -1.1198 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0077   -2.1843    2.7778 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3434   -0.8508    2.1898 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1475   -1.8000   -0.9464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6662   -1.3612   -0.9788 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2168   -2.6972    3.5013 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2440   -0.2436    0.1902 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9549   -3.5647   -4.4251 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 42  1  0  0  0  0
  1 43  1  0  0  0  0
  1 44  1  0  0  0  0
  2 45  1  0  0  0  0
  2 46  1  0  0  0  0
  2 47  1  0  0  0  0
  3 48  1  0  0  0  0
  4 49  1  0  0  0  0
  5  3  2  0  0  0  0
  5 50  1  0  0  0  0
  6  3  1  0  0  0  0
  6 51  1  0  0  0  0
  7  4  2  0  0  0  0
  7 52  1  0  0  0  0
  8  4  1  0  0  0  0
  8 53  1  0  0  0  0
  9  5  1  0  0  0  0
  9 54  1  0  0  0  0
 10  6  2  0  0  0  0
 10 55  1  0  0  0  0
 11  7  1  0  0  0  0
 11 56  1  0  0  0  0
 12  8  2  0  0  0  0
 12 57  1  0  0  0  0
 13 15  1  0  0  0  0
 13 58  1  0  0  0  0
 14 16  2  0  0  0  0
 14 59  1  0  0  0  0
 15 24  2  0  0  0  0
 15 60  1  0  0  0  0
 16 24  1  0  0  0  0
 16 61  1  0  0  0  0
 17 26  1  0  0  0  0
 17 62  1  0  0  0  0
 17 63  1  0  0  0  0
 18 17  1  0  0  0  0
 18 64  1  0  0  0  0
 18 65  1  0  0  0  0
 19 27  1  0  0  0  0
 19 66  1  0  0  0  0
 19 67  1  0  0  0  0
 20 28  1  0  0  0  0
 20 68  1  0  0  0  0
 20 69  1  0  0  0  0
 21  1  1  0  0  0  0
 21  2  1  0  0  0  0
 21 70  1  0  0  0  0
 22  9  2  0  0  0  0
 22 10  1  0  0  0  0
 23 13  2  0  0  0  0
 23 14  1  0  0  0  0
 25 11  2  0  0  0  0
 25 12  1  0  0  0  0
 26 19  1  0  0  0  0
 26 71  1  0  0  0  0
 27 20  1  0  0  0  0
 27 72  1  0  0  0  0
 29 22  1  0  0  0  0
 30 29  1  0  0  0  0
 30 33  1  0  0  0  0
 31 21  1  0  0  0  0
 31 30  2  0  0  0  0
 32 23  1  0  0  0  0
 32 29  2  0  0  0  0
 34 24  1  0  0  0  0
 35 25  1  0  0  0  0
 35 33  1  0  0  0  0
 35 73  1  0  0  0  0
 36 18  1  0  0  0  0
 36 31  1  0  0  0  0
 36 32  1  0  0  0  0
 37 26  1  0  0  0  0
 37 74  1  0  0  0  0
 38 27  1  0  0  0  0
 38 75  1  0  0  0  0
 39 28  1  0  0  0  0
 39 76  1  0  0  0  0
 40 28  2  0  0  0  0
 41 33  2  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60823

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
20
14
10
15
23
25
5
3
18
21
24
6
19
7
9
13
4
11
16
17
8
12
22
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
55
1 -0.19
10 0.26
11 -0.2
12 0.18
14 -0.09
15 -0.05
16 0.28
18 0.05
2 -0.68
21 0.05
22 0.28
23 0.72
24 0.06
25 -0.15
26 -0.15
27 -0.15
28 -0.15
29 -0.15
3 -0.68
30 -0.15
31 -0.15
32 -0.15
33 0.19
34 0.12
35 0.66
36 -0.15
37 -0.15
38 -0.15
39 -0.15
4 -0.57
40 -0.15
41 -0.15
5 -0.65
59 0.15
6 -0.57
60 0.15
61 0.4
62 0.15
63 0.15
64 0.37
65 0.15
66 0.15
67 0.4
68 0.15
69 0.15
7 0.05
70 0.15
71 0.15
72 0.15
73 0.5
74 0.15
75 0.15
76 0.15
8 -0.55
9 -0.33

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
13

> <PUBCHEM_PHARMACOPHORE_FEATURES>
15
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 cation
1 8 donor
3 12 19 20 hydrophobe
3 5 6 35 anion
5 7 9 11 14 15 rings
6 18 25 26 29 30 33 rings
6 21 27 28 31 32 36 rings
6 34 37 38 39 40 41 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
41

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0000ED9700000002

> <PUBCHEM_MMFF94_ENERGY>
106.0945

> <PUBCHEM_FEATURE_SELFOVERLAP>
76.181

> <PUBCHEM_SHAPE_FINGERPRINT>
10675989 125 17823678923709516393
11513181 2 18336258037712942813
11607047 141 17988369260376404795
13690498 29 18336265639546249471
13692115 46 17840606802577324413
13911987 19 17537733092276708616
14068700 675 18262498335044700595
14556957 393 17749111037156787151
19311894 1 18048864204730262433
20028762 73 17040936823487597906
20775438 99 18049703411376278827
21703447 108 18336815494086928168
24771750 20 16594497676908946909
4066623 53 18188193399406037989
44344687 77 18263379129921938643
6700243 42 18129098918706139022
70251023 43 18262219080882664851

> <PUBCHEM_SHAPE_MULTIPOLES>
797.18
14.84
7.09
3.19
2.29
6.64
0.69
-19.66
11.97
-2.93
3.16
-2.27
-3.09
2.5

> <PUBCHEM_SHAPE_SELFOVERLAP>
1710.666

> <PUBCHEM_SHAPE_VOLUME>
442.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

