164676
    alatis_output_mol

 40 43  0     0  0  0  0  0  0999 V2000
    5.4567    0.1782    0.0663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4130   -1.4968   -1.1349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3537   -1.0242    1.3266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5951    1.9082    0.4392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1212    1.9077    0.0601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2683   -2.0205    0.0031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6533   -1.8914   -0.0123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3318    0.8557   -0.3649 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9471   -1.8763    0.0438 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1553   -0.5120    0.0399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4741    0.5397    0.0067 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5330   -0.8839   -0.0129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2815   -0.6296   -0.0299 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8710    0.0678    0.0081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0589    0.4052   -0.0288 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3739    1.4131   -0.0108 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8659    1.6063   -0.1131 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9766   -0.9703   -0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8184   -0.5683   -0.0490 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0871    2.4046    0.0418 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4882    2.7531   -0.2976 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6143   -2.1666    0.0197 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5722    0.8168   -0.8155 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5414    0.8062    0.9591 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2890   -0.5333    0.0762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2338   -2.5565   -0.9254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9849   -1.2783   -2.1204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4998   -1.3694   -1.2067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9253   -0.4393    2.1478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1127   -2.0751    1.5254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4441   -0.9270    1.3781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7109    1.7267    1.5137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0216    2.8988    0.2428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6117    2.5308    0.8035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0088    2.3772   -0.9251 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1645   -3.0174    0.0219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2431   -2.8046    0.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4085    0.9280   -0.1658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2006    1.0775   -1.4333 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6056   -2.7328    0.0635 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  1 24  1  0  0  0  0
  1 25  1  0  0  0  0
  2 26  1  0  0  0  0
  2 27  1  0  0  0  0
  2 28  1  0  0  0  0
  3 29  1  0  0  0  0
  3 30  1  0  0  0  0
  3 31  1  0  0  0  0
  4  5  1  0  0  0  0
  4 32  1  0  0  0  0
  4 33  1  0  0  0  0
  5 34  1  0  0  0  0
  5 35  1  0  0  0  0
  6 36  1  0  0  0  0
  7  6  2  0  0  0  0
  7 37  1  0  0  0  0
  8  4  1  0  0  0  0
  8 38  1  0  0  0  0
  8 39  1  0  0  0  0
  9 40  1  0  0  0  0
 10  1  1  0  0  0  0
 10  9  2  0  0  0  0
 11  5  1  0  0  0  0
 11 15  1  0  0  0  0
 12  6  1  0  0  0  0
 12 18  1  0  0  0  0
 13  7  1  0  0  0  0
 13 11  2  0  0  0  0
 14 10  1  0  0  0  0
 14 16  1  0  0  0  0
 15 12  2  0  0  0  0
 15 17  1  0  0  0  0
 17 16  1  0  0  0  0
 18 14  2  0  0  0  0
 19  2  1  0  0  0  0
 19  3  1  0  0  0  0
 19  8  1  0  0  0  0
 19 13  1  0  0  0  0
 20 16  2  0  0  0  0
 21 17  2  0  0  0  0
 22  9  1  0  0  0  0
 22 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
164676

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.28
12 0.09
13 -0.15
14 0.05
15 -0.15
16 0.09
17 0.48
18 -0.09
19 0.66
2 -0.57
20 -0.18
21 -0.01
22 0.18
3 -0.57
35 0.15
36 0.15
37 0.15
4 0.14
6 -0.14
8 -0.14
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 3 acceptor
3 4 10 11 hydrophobe
5 1 16 18 20 21 rings
6 12 14 16 17 18 19 rings
6 4 5 6 7 8 9 rings
6 6 8 12 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
0002834400000001

> <PUBCHEM_MMFF94_ENERGY>
56.8317

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.735

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18342171142527372231
10616163 171 18341895220490091167
10906281 52 18335718152018334562
10967382 1 18338236084441893516
11578080 2 16879898643936791246
11680986 33 18263647436058888379
12011746 2 18410291397857390958
12107183 9 17764592018909382531
12236239 1 17847062194632443295
12403259 226 18410288142689288389
12403260 363 18412256251101332375
13140716 1 18338524032251116521
13224815 77 18411141350737415307
13583140 156 17168132473337212435
13862211 1 18410005533925627090
14790565 3 18120099644030140612
15042514 8 17616245889301277634
15196674 1 18410855417489868106
15442244 35 18411418388606753128
15536298 74 18342455967283174664
1601671 61 18411984637706942068
16945 1 18265618873323937055
17349148 13 18412820304634495451
17492 89 18412825802520481143
1813 80 17312824866399933580
18186145 218 17530962484276777707
19591789 44 18409730629673496111
200 152 18201994430908820247
20028762 73 18201154468308401823
21029758 11 18413102853448021081
21267235 1 18411145748409763166
21421861 104 17824537466461323258
221490 88 18335708268586501563
2334 1 18410576188696735189
23402539 116 18342449327026468927
23559900 14 18341603854261700576
2748010 2 18409725127894418517
335352 9 18338517409411318829
34934 24 18336541603821436850
350125 39 18411141325063011729
4214541 1 18411699863773497765
474 4 17604435227279066476
5104073 3 18338515240458057634
7364860 26 18341049735061518640
9709674 26 18412268332586327983
9981440 41 17472413734589816360

> <PUBCHEM_SHAPE_MULTIPOLES>
435.14
9.71
2.64
0.77
1.95
0.73
0.05
-1.33
0.21
0.14
-0.07
-0.7
-0.15
-0.21

> <PUBCHEM_SHAPE_SELFOVERLAP>
974.544

> <PUBCHEM_SHAPE_VOLUME>
230.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

