87014
    alatis_inchified_mol

 28 30  0     0  0  0  0  0  0999 V2000
   -4.3488    0.2518   -0.1508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1519   -1.1265   -0.0932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2543    1.1166   -0.1258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8595   -1.6458   -0.0105 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9549    1.3091    0.1770 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6627    1.8285    0.0950 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0574   -0.9341    0.2089 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5355   -0.6205    0.3212 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1520   -0.0692    0.2336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9558    0.5997   -0.0433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7584   -0.7815    0.0144 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5615    0.9642    0.0698 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7590   -0.4171    0.1270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8030    1.5230   -0.0179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3939   -1.3404    0.1019 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0397   -0.8404   -0.9902 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9760    2.7344   -0.0705 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2212   -2.5519    0.1534 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3559    0.6535   -0.2150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0057   -1.7976   -0.1126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4344    2.1873   -0.1718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7327   -2.7241    0.0332 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8011    1.9911    0.1940 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5356    2.9068    0.0513 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2249   -2.0077    0.2520 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2085    0.0689    0.8421 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5560   -1.5683    0.8700 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3736   -1.3391   -1.4935 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2  1  2  0  0  0  0
  2 20  1  0  0  0  0
  3  1  1  0  0  0  0
  3 21  1  0  0  0  0
  4  2  1  0  0  0  0
  4 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6  5  2  0  0  0  0
  6 24  1  0  0  0  0
  7  9  2  0  0  0  0
  7 25  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9  5  1  0  0  0  0
  9  8  1  0  0  0  0
 10  3  2  0  0  0  0
 10 14  1  0  0  0  0
 11  4  2  0  0  0  0
 11 10  1  0  0  0  0
 11 15  1  0  0  0  0
 12  6  1  0  0  0  0
 12 14  1  0  0  0  0
 13  7  1  0  0  0  0
 13 12  2  0  0  0  0
 13 15  1  0  0  0  0
 16  8  1  0  0  0  0
 16 28  1  0  0  0  0
 17 14  2  0  0  0  0
 18 15  2  0  0  0  0
M  END

> <PUBCHEM_COMPOUND_CID>
87014

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.57
10 -0.15
11 -0.14
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 0.42
17 -0.15
18 -0.15
19 0.15
2 -0.57
20 0.15
21 0.15
22 0.15
23 0.15
26 0.15
27 0.15
28 0.4
3 -0.68
4 0.09
5 0.09
6 0.09
7 0.09
8 0.4
9 0.4

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
000153E600000001

> <PUBCHEM_MMFF94_ENERGY>
53.3476

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.564

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18411128156582408403
10967382 1 18410007741195588147
11132069 177 18341886411458945305
11458722 379 18408887317256191690
11471102 20 18410287051276692525
11680986 33 18121218946175470569
12011746 2 18410009905637514063
12032990 46 18410294756658940171
12236239 1 17676487212385033282
12403259 226 18412255155610696649
12715332 25 18059853995227768574
13140716 1 18410578413663822785
13221675 6 18410007732426325002
13288520 33 18412829066715835038
13862211 1 18410285913121304843
14115302 16 18041287650797800478
14790565 3 18267034868239476417
15099037 51 18410855455907281534
15196674 1 18410572928758437841
15442244 35 18338795727228201520
15536298 74 18341890844123858912
15848702 151 17775294819692137358
16752209 62 18336540534659364872
16945 1 18266172834201062129
17804303 29 18411982468294991248
18186145 218 18260539048015090189
19141452 34 17989205979755600743
193761 8 17906167352584447809
19591789 44 18337952397684048307
200 152 17846776321403298287
20028762 73 18057603364242034143
20510252 161 18343861104446887512
20871999 31 18339376167053343500
21029758 27 18187090580616578925
21267235 1 18410300228700775163
221490 88 18191310574673238266
2297311 6 18342468019235564702
23175994 123 17275387599058995288
2334 1 18337951324115849345
23366157 5 17609222255909261458
23402539 116 18342729728303534111
23463225 33 18408320016606258177
23493267 7 17603860079560560737
23559900 14 18342454872594210384
2748010 2 18337947999784846917
2871803 45 18335413569326319645
3004659 81 18260835844243244566
3286 77 17274818099074634745
335352 9 18410854322246879741
43471831 8 18262512577009080722
474 4 16806460295702879308
5104073 3 18411417353535557488
59755656 215 18337671915124137311
69090 78 18271519883463540711
7364860 26 18269836596219252696
8809292 202 18333733545660993363
9709674 26 18266178533380174786
9981440 41 17183337859855845432

> <PUBCHEM_SHAPE_MULTIPOLES>
352.82
8.1
2.25
0.66
3
0.38
-0.03
-1.88
-0.84
-0.46
0.02
0.24
-0.04
0.21

> <PUBCHEM_SHAPE_SELFOVERLAP>
793.446

> <PUBCHEM_SHAPE_VOLUME>
185.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
