169234
    alatis_output_mol

 58 61  0     1  0  0  0  0  0999 V2000
   -7.8783   -1.1296   -1.6237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4232    2.7248    0.7417 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1429    2.3822   -2.3664 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6617   -3.0952   -0.1856 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4910    0.6447    0.7381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8881   -1.2818   -0.7317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2515   -1.2104   -1.0165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1420    0.4618    0.9214 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1508    1.1878   -0.1381 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3637   -1.0477    0.7529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5329    1.6497    0.2388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2148   -1.8738   -0.4365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3314   -0.4458    0.2377 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5692    0.0542    0.4319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0034    0.3528   -0.3813 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2673   -0.4423   -0.5138 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.0602   -0.3027   -0.3326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5056    0.5333    0.6365 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5229    1.2194   -0.3867 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7359   -1.0162    0.5045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8552   -0.5236    0.5467 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0836    0.0205    0.7006 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3156    0.1175   -0.0653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3903   -0.2411   -0.6204 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2850    1.4242    1.3104 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0771    2.3328   -0.9426 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4986   -2.0995    0.8223 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6572    0.1494   -0.3069 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3757   -1.8767    0.4060 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6000    1.3313    1.0588 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4292   -0.9207   -2.6007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7616   -2.1774   -1.3265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9531   -0.9453   -1.7223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8765    2.6646   -0.2528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0778    3.3142    1.3894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4499    3.2221    0.6817 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6152    3.3251   -2.6550 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1376    2.3474   -2.7980 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7470    1.5554   -2.7533 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6936   -3.5280   -0.4571 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2990   -3.8878    0.2159 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1459   -2.6717   -1.0712 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5285    0.6075    0.3948 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2379    1.6833    0.9738 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3968    0.0229    1.6339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2758   -1.9891   -1.2842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6128   -1.8880   -1.7823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7147    1.1164    1.6772 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5466    2.0517   -0.4029 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9170   -1.9342    1.1965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2958    2.1479    0.8434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1917    2.3487   -0.5326 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5312   -2.5661   -0.0365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5264   -2.2334   -1.4232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4971    0.5175   -1.3458 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8968   -0.6127    1.5775 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 43  1  0  0  0  0
  5 44  1  0  0  0  0
  5 45  1  0  0  0  0
  6  7  2  0  0  0  0
  6 46  1  0  0  0  0
  7 17  1  0  0  0  0
  7 47  1  0  0  0  0
  8 18  1  0  0  0  0
  8 48  1  0  0  0  0
  9 19  2  0  0  0  0
  9 49  1  0  0  0  0
 10 20  1  0  0  0  0
 10 50  1  0  0  0  0
 11 51  1  0  0  0  0
 11 52  1  0  0  0  0
 12 53  1  0  0  0  0
 12 54  1  0  0  0  0
 13  6  1  0  0  0  0
 13  8  2  0  0  0  0
 14  9  1  0  0  0  0
 14 10  2  0  0  0  0
 15 11  1  0  0  0  0
 15 21  1  0  0  0  0
 15 55  1  0  0  0  0
 16 12  1  0  0  0  0
 16 15  1  0  0  0  0
 16 22  1  0  0  0  0
 16 56  1  0  0  0  0
 18 17  2  0  0  0  0
 19 23  1  0  0  0  0
 20 23  2  0  0  0  0
 21 13  1  0  0  0  0
 21 57  1  0  0  0  0
 22 14  1  0  0  0  0
 22 58  1  0  0  0  0
 24  1  1  0  0  0  0
 24 17  1  0  0  0  0
 25  2  1  0  0  0  0
 25 18  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 20  1  0  0  0  0
 28  5  1  0  0  0  0
 28 23  1  0  0  0  0
 29 12  1  0  0  0  0
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 30 11  1  0  0  0  0
 30 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
169234

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
33
1 -0.56
10 0.42
11 0.42
12 0.28
13 0.28
14 -0.14
15 -0.14
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.56
20 0.08
21 0.08
22 0.08
23 -0.15
24 0.08
25 0.08
26 0.28
27 0.28
28 0.28
29 0.28
3 -0.36
30 0.28
39 0.15
4 -0.36
40 0.15
41 0.15
42 0.15
43 0.15
5 -0.36
6 -0.36
7 -0.36

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8.2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <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>
0002951200000001

> <PUBCHEM_MMFF94_ENERGY>
142.0745

> <PUBCHEM_FEATURE_SELFOVERLAP>
56.322

> <PUBCHEM_SHAPE_FINGERPRINT>
10299344 5 18342175561632059883
10554248 39 18409726248875615239
10638233 991 18336831986945967605
10835480 77 18114746061373129952
10906281 52 18339941362900289323
11135609 127 18191019209205191828
11315181 36 18411980287242759371
11719270 70 17489869306277356735
12166972 35 17988638640783472689
12236239 1 18343300349300628683
12788726 201 18059871527595611680
13533116 47 18341048532818978562
13782708 43 16128083577274801639
14068700 675 17847061099627254433
14251764 18 18342454846164887275
14790565 3 18410859875666103337
14856354 85 18272934964367587223
15183329 4 18409446994539199671
15276724 80 18259983768990045309
15419008 47 15936402347274733084
1577012 14 18271808999561305747
15840311 113 17967541155624141581
18681886 176 17703779358570975635
21130935 74 18130503050451670451
21150785 3 17632576093109014145
21236236 1 18411698751904826649
22956985 138 17129318458789040054
23081809 10 18341897394165133209
23522609 53 18197522716940275337
23559900 14 18261108617045981802
23569917 315 18344148085984057375
255183 451 18195251019328967950
3004659 81 18411139122082269058
335352 9 18410013260919491270
34797466 226 17312819402752847638
350125 39 18411981321702520160
3633792 109 18260263031904895847
394071 54 17168430462505517660
397830 11 16154288245967340297
4073 2 18042127712088983570
4325135 7 18408038524776570268
44880568 143 16630256856570102905
6328613 192 18335142024662514193
9831232 110 17631178481156319294

> <PUBCHEM_SHAPE_MULTIPOLES>
576.3
22.07
2.47
1.26
10.1
0.02
0.5
1.37
2.93
-1.87
0.35
0.05
0.48
-3.37

> <PUBCHEM_SHAPE_SELFOVERLAP>
1241.96

> <PUBCHEM_SHAPE_VOLUME>
322.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

