7431
    alatis_inchified_mol

 17 17  0     0  0  0  0  0  0999 V2000
    1.2613   -1.2464    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2613   -1.2465    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001   -2.0214    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1822    0.0898    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1823    0.0897    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4292    0.8541   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4292    0.8540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0002   -3.2467   -0.0004 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1528    2.1757    0.0003 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5439    0.3604   -0.0003 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1527    2.1756   -0.0004 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5439    0.3604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001    0.8012    0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1923   -1.8004    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1923   -1.8006    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9673    2.7226    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9671    2.7225   -0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 14  1  0  0  0  0
  2  3  1  0  0  0  0
  2 15  1  0  0  0  0
  4  1  2  0  0  0  0
  4  6  1  0  0  0  0
  5  2  2  0  0  0  0
  5  7  1  0  0  0  0
  8  3  2  0  0  0  0
  9  6  1  0  0  0  0
  9 16  1  0  0  0  0
 10  6  2  0  0  0  0
 11  7  1  0  0  0  0
 11 17  1  0  0  0  0
 12  7  2  0  0  0  0
 13  4  1  0  0  0  0
 13  5  1  0  0  0  0
M  END

> <PUBCHEM_COMPOUND_CID>
7431

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.15
10 -0.14
11 0.54
12 0.71
13 0.71
14 0.15
15 0.15
16 0.5
17 0.5
2 -0.57
3 -0.65
4 -0.65
5 -0.57
6 -0.57
7 0.09
8 0.09
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
3 3 5 12 anion
3 4 6 13 anion
6 1 7 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
1

> <PUBCHEM_CONFORMER_ID>
00001D0700000001

> <PUBCHEM_MMFF94_ENERGY>
26.5285

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.812

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18338516335284450678
13380535 76 18410854364911865099
14325111 11 18410856551060612353
14648413 74 17904485104199882625
16945 1 18410573985151568070
17990270 104 17977382729379618323
19021347 11 18338515227314691947
193761 8 18410573980873048647
20510252 161 18198627833130178600
20645477 70 18197491819408810231
20871998 184 17910967051241429406
21028194 46 18333734610839282237
21040471 1 18410856594205386178
21524375 3 18407758131588487442
23402539 116 18127117796062568975
23526114 1 18123188996002610838
23552423 10 18123750859777640511
23559900 14 18271535273650226060
241688 4 16897929358684275355
2748010 2 18409739468779774239
305870 269 18264203625770604976
3071541 12 18051980216551877254
528862 383 18262230002356854523
7364860 26 18124877854600723167
81228 2 17834949046474564267

> <PUBCHEM_SHAPE_MULTIPOLES>
232.32
4.32
2.66
0.57
0
1.44
0
-2.64
0
0
0
0
0.02
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
493.737

> <PUBCHEM_SHAPE_VOLUME>
127.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
