6544
    alatis_inchified_mol

 24 24  0     0  0  0  0  0  0999 V2000
    2.1698    2.0712    0.0354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4875    0.2163    1.5352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6352    0.6278   -0.6406 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5666   -0.3322    0.0704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2420    1.3451   -0.3669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8234   -1.1025   -0.5167 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1831    0.9448   -0.0743 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5921   -1.4373   -0.0969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2853    0.2680    0.0057 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9618   -2.6013    0.0487 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1878    1.7127    0.2206 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1849    2.6529   -0.8919 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8959    2.7372    0.8601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8400    1.1814    1.9167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5645   -0.0295    2.0699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2349   -0.5381    1.8067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5542    0.6710   -1.7326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9913    1.6048   -0.2947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4023   -0.1150   -0.3943 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5937   -0.6045    0.2867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4795    2.2720    0.1715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3071    1.5815   -1.4374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8502   -1.1329   -1.6131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4876   -1.8917   -0.1442 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  1 13  1  0  0  0  0
  2 14  1  0  0  0  0
  2 15  1  0  0  0  0
  2 16  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  3 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5  7  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6  8  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7  1  1  0  0  0  0
  7  4  2  0  0  0  0
  8  4  1  0  0  0  0
  9  2  1  0  0  0  0
  9  3  1  0  0  0  0
  9  5  1  0  0  0  0
  9  6  1  0  0  0  0
 10  8  2  0  0  0  0
M  END

> <PUBCHEM_COMPOUND_CID>
6544

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.57
10 0.14
21 0.15
3 0.14
4 0.06
7 -0.28
8 0.49
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
3 2 5 6 hydrophobe
6 2 3 4 7 8 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <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>
8

> <PUBCHEM_CONFORMER_ID>
0000199000000001

> <PUBCHEM_MMFF94_ENERGY>
16.9749

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 15406160532565132381
13024252 1 14709984103841822476
14817 1 16372432486514736450
16945 1 18338516331020923821
18185500 45 18271799073601935559
21040471 1 18194117645223637156
21922407 69 17130985365391641059
23211744 25 17627206181561695197
23211744 41 17604410956197460525
23552423 10 18340761564093416319
241688 4 17474099904363281952
2748010 2 18336832016714676990
29004967 10 18190751829540272467
5084963 1 18202281433081224756

> <PUBCHEM_SHAPE_MULTIPOLES>
199.93
2.79
2.21
0.94
0.1
1.24
0.32
-1.53
-0.12
-0.95
-0.14
0.48
-0.13
0.02

> <PUBCHEM_SHAPE_SELFOVERLAP>
399.592

> <PUBCHEM_SHAPE_VOLUME>
118.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
