275196
    alatis_inchified_mol

 53 57  0     1  0  0  0  0  0999 V2000
    0.5688   -2.9168   -1.8441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3298   -0.4708   -1.4566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4207    2.2643    0.9569 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0600    2.2825   -2.0855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5024   -1.7689    0.4476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8838   -1.7004    0.2416 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4878   -3.0152    0.5301 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9669   -3.1813    0.5404 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2642   -1.2428    0.5963 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7143    1.9362    0.1717 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9245   -1.5844    0.3488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7859   -0.5862    0.4982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5258   -0.4596    0.0931 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6558    0.0604    0.3733 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0145   -0.6077   -0.1304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4314    0.6260    0.3540 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5568   -0.9597   -0.3862 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3392   -0.3583    0.7087 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7952    0.7277    0.1492 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7765    1.0099   -0.0865 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4558    0.7098   -0.3481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4523    1.6969    0.4485 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2816   -2.4085   -0.5024 N   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6598    2.8908    0.3626 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8744   -0.4304   -0.1062 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4068    1.9303    0.0072 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6508    1.6766   -0.8596 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9068    0.5614    0.5622 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3639    2.2277   -0.2418 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2416    1.0905    0.6571 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0682   -2.4170   -2.5827 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3346   -3.9853   -1.9088 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6118   -2.7742   -2.1454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4223   -0.4272   -1.4512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9486    0.3878   -2.0185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0188   -1.4032   -1.9382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4056    2.0017    0.5609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3938    3.3471    1.1101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2550    1.7769    1.9239 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6438    3.1848   -1.8832 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1583    2.5785   -2.6296 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6277    1.5905   -2.7173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0376   -2.7365    0.5938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4633   -2.6197    0.2056 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8891   -3.4058    1.4733 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9201   -3.6113   -0.2830 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7122   -4.2450    0.4536 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5806   -2.8791    1.5222 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9749   -1.9837    0.9481 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9685    2.5813    1.0205 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3924    2.1635   -0.6589 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2742   -0.4883   -1.3396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0403   -0.6619    1.7190 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>
275196

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
3
2

> <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>
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>
1

> <PUBCHEM_CONFORMER_ID>
000432FC00000001

> <PUBCHEM_MMFF94_ENERGY>
122.9713

> <PUBCHEM_FEATURE_SELFOVERLAP>
61.175

> <PUBCHEM_SHAPE_FINGERPRINT>
10090160 65 18335136505423817091
10411042 1 17617095811821781674
10595046 47 18413103949223720859
10675989 125 17832984949957574521
10906281 52 18340502109725307627
1100329 8 18122063367200947144
11488393 25 17201942352601691638
11513181 2 18059576823887748359
11578080 2 16445300180447655486
12107183 9 17761492487077716288
12236239 1 18201436956490068554
12422481 6 18188481381332191104
12633257 1 16660643011723192346
12788726 201 17274266007252764729
12838862 33 18266158686980047136
13140716 1 18410019865904134833
13224815 77 18202290173376718963
13782708 43 14189585125845742036
14787075 74 18201998863009082242
14790565 3 18339646758108581440
14840074 17 18060415837686113767
15131766 46 16155971672059234068
15196674 1 18411139112684985715
17349148 13 18408322155499958721
17492 89 18337674101031018955
17980427 23 18260553346040639133
18681886 176 18411416254572717640
20028762 73 18271802389808000334
20197701 30 18413106190943682102
20511986 3 18340192030102933461
20715895 44 18192429671932587253
20739085 24 18113054927091008990
21033648 144 18334008380829176757
21033648 29 18201147845673760880
21304253 335 18336272262169672076
21859007 373 17170669970429036245
22149856 69 18128841706669194563
22393880 68 18268440035756817900
23559900 14 18127132961444761559
23569917 315 18412547626136994326
34934 24 18341330020374447443
350125 39 18410293571807155202
4098825 35 18189600693492432061
4280585 95 17408537138744754310
4340502 62 17458061585931627602
474 4 18113903783572958410
5104073 3 18262244326489375939
513532 50 18130798828512703726
59755656 215 18412269415556104454
67856867 119 18337667508144884682
9709674 26 18268155258119710787
9981440 41 18334581264910527011

> <PUBCHEM_SHAPE_MULTIPOLES>
571.32
12.68
3.44
1.13
6.02
0.83
-0.6
-5.17
0.39
-1.19
-0.3
0.13
0
-1.17

> <PUBCHEM_SHAPE_SELFOVERLAP>
1274.379

> <PUBCHEM_SHAPE_VOLUME>
305.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
