51348985
    alatis_inchified_mol

 28 31  0     0  0  0  0  0  0999 V2000
    4.2000    0.7966    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8879    2.0804   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0847    1.6308    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5518    2.4844   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7515   -1.1423   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1401   -2.0832    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0336   -0.5865   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6204   -0.3160    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2298   -0.7965    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2142    0.7223   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7998    1.0791    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5377    1.5263    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8626    0.1675    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1965   -0.2359   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5287   -1.6773    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1253   -1.4007   -0.0016 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5360    0.3911   -0.0013 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6809   -2.0896    0.0007 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4684   -2.5415    0.0005 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7598    1.9910    0.0009 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1963    1.2302    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6726    2.8327   -0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2216    2.7089    0.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3109    3.5439   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6494   -2.2243   -0.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5184   -2.9405    0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8293   -2.3271   -0.0021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6459   -0.5720   -0.0021 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2 22  1  0  0  0  0
  3  1  2  0  0  0  0
  3 23  1  0  0  0  0
  4  2  2  0  0  0  0
  4 24  1  0  0  0  0
  5  7  2  0  0  0  0
  5 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7  1  1  0  0  0  0
  8  5  1  0  0  0  0
  8 11  2  0  0  0  0
  9  6  2  0  0  0  0
  9  8  1  0  0  0  0
 10  2  1  0  0  0  0
 11  3  1  0  0  0  0
 12  4  1  0  0  0  0
 13  9  1  0  0  0  0
 13 12  2  0  0  0  0
 13 14  1  0  0  0  0
 14 10  2  0  0  0  0
 14 15  1  0  0  0  0
 16  7  1  0  0  0  0
 16 27  1  0  0  0  0
 17 10  1  0  0  0  0
 17 28  1  0  0  0  0
 18 15  2  0  0  0  0
 19  6  1  0  0  0  0
 19 15  1  0  0  0  0
 20 11  1  0  0  0  0
 20 12  1  0  0  0  0
M  END

> <PUBCHEM_COMPOUND_CID>
51348985

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.17
10 0.09
11 0.08
12 0.08
13 -0.15
14 -0.07
15 -0.15
16 0.63
17 -0.15
18 -0.15
19 0.08
2 -0.23
20 -0.15
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.45
28 0.45
3 -0.53
4 -0.57
5 -0.53
6 0.03
7 -0.06
8 0.03
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
12

> <PUBCHEM_CONFORMER_ID>
030F85F900000001

> <PUBCHEM_MMFF94_ENERGY>
73.309

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.701

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18412256250837763662
10319926 262 18269530816570805914
10411042 1 18266460004531871179
10493431 412 18126575518198446841
10608611 8 18341047505936555784
10616163 171 18411702084377403278
10693767 8 17913468406558218295
10967382 1 18338798914072829573
11132069 177 18411415115968462680
11578080 2 16986858275898176531
12011746 2 18337387141554345637
12236239 1 17676773080902219574
12403259 226 18341325690588613585
12403814 3 17676204658896920877
12553582 1 17907016527479825590
13140716 1 18411426145766134953
13583140 156 14333141753366775623
138480 1 16537077309455172133
13862211 1 18411416224602911295
14790565 3 18267594511453201737
14866123 147 16616747952290450154
15042514 8 18409452522431674291
15196674 1 18410574019527020260
15442244 35 18409728456973919306
15536298 74 18341612637865141280
16945 1 18338517417927386945
17492 89 18409449215296625122
17804303 29 18413111666894914316
19591789 44 18338235942665833210
200 152 17846774113579053205
20261772 1 18338530697987242265
20510252 161 18342740744910303809
20775438 99 16618092079464985519
21029758 11 18269268135780079319
21267235 1 18410019822743601322
21501502 16 18410296947234841836
221490 88 18337397136096185024
23175994 123 17203892933763318288
2334 1 18266741462085301025
23402539 116 18342730815346894063
23463225 33 18408886256557395292
23557571 272 18271537493298738590
23559900 14 18342453747418130920
238 59 16743639367731416157
2748010 2 18339076120263576165
335352 9 18338517443401668636
350125 39 18410298003506873664
4214541 1 18410855434754126820
5104073 3 18411418432010055722
54173680 148 18337674229736898203
69090 78 18412823573088672957
7097593 13 17826496783154946642
8809292 202 18408325496757661698
9709674 26 18342461417781517278

> <PUBCHEM_SHAPE_MULTIPOLES>
382.24
7.88
2.72
0.59
4.38
0.15
0
0.85
0
-1.41
0
0.02
-0.02
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
881.806

> <PUBCHEM_SHAPE_VOLUME>
194.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
