10143
    alatis_output_mol

 48 51  0     1  0  0  0  0  0999 V2000
   -3.0535   -3.8361    0.1040 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4068    0.1913   -0.3208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2656    4.5679    0.9813 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1537    2.6679   -1.7566 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0239   -2.7263   -0.3249 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2707   -2.2002   -0.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0448   -0.2273    0.0273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9918   -1.6734    0.5110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4668   -2.4976   -0.6520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6132    1.8268   -0.0548 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8806   -1.9132   -0.2906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6947    0.4338    0.0318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6002   -1.8631    0.1857 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3825   -0.8605    0.3515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3736    2.4523   -0.0997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5167   -0.3385    0.0539 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9792   -0.5438    0.0378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2453    0.2890    0.0196 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2499   -0.0413    0.3709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2038    1.6924   -0.0650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9297   -2.4058   -0.1971 N   0  0  2  0  0  0  0  0  0  0  0  0
    2.4482    1.1699    0.9772 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6048   -0.3750    0.7128 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3254    3.8097   -0.2243 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9248    2.4011   -0.3774 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3860   -4.4362   -0.5211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8452   -4.0567    1.1570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0649   -4.1921   -0.1251 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3327    0.5618    0.1275 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8889    1.0295   -0.7979 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6588   -0.5680   -1.0678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1573    4.3901    1.5907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2273    5.6284    0.7180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3651    4.3158    1.5503 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1728    3.0505   -1.8635 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4614    3.4281   -2.1300 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0648    1.7551   -2.3549 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9453   -3.7757   -0.5971 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1466   -2.8427   -0.0171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7368    0.3330    0.6675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4382   -0.1957   -0.9968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8324   -1.7086    1.5975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9718   -2.1262    0.3143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6355   -2.3361   -1.7251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4297   -3.5788   -0.4804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5217    2.4230   -0.0993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4195   -2.0833    1.2494 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3888    1.2781    1.1987 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 26  1  0  0  0  0
  1 27  1  0  0  0  0
  1 28  1  0  0  0  0
  2 29  1  0  0  0  0
  2 30  1  0  0  0  0
  2 31  1  0  0  0  0
  3 32  1  0  0  0  0
  3 33  1  0  0  0  0
  3 34  1  0  0  0  0
  4 35  1  0  0  0  0
  4 36  1  0  0  0  0
  4 37  1  0  0  0  0
  5  6  2  0  0  0  0
  5 38  1  0  0  0  0
  6 39  1  0  0  0  0
  7 40  1  0  0  0  0
  7 41  1  0  0  0  0
  8  7  1  0  0  0  0
  8 42  1  0  0  0  0
  8 43  1  0  0  0  0
  9 11  1  0  0  0  0
  9 44  1  0  0  0  0
  9 45  1  0  0  0  0
 10 15  1  0  0  0  0
 10 46  1  0  0  0  0
 11  5  1  0  0  0  0
 11 17  2  0  0  0  0
 12  7  1  0  0  0  0
 12 10  2  0  0  0  0
 13  9  1  0  0  0  0
 13 16  1  0  0  0  0
 13 47  1  0  0  0  0
 14  6  1  0  0  0  0
 16 12  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 17  1  0  0  0  0
 18 20  1  0  0  0  0
 19 14  2  0  0  0  0
 20 15  2  0  0  0  0
 21  1  1  0  0  0  0
 21  8  1  0  0  0  0
 21 13  1  0  0  0  0
 22 19  1  0  0  0  0
 22 48  1  0  0  0  0
 23  2  1  0  0  0  0
 23 14  1  0  0  0  0
 24  3  1  0  0  0  0
 24 15  1  0  0  0  0
 25  4  1  0  0  0  0
 25 20  1  0  0  0  0
M  END

> <PUBCHEM_COMPOUND_CID>
10143

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.36
10 0.27
12 0.14
13 -0.14
15 0.08
16 -0.15
17 0.27
18 0.08
19 0.08
2 -0.36
20 -0.15
21 0.08
22 -0.15
23 0.28
24 0.28
25 0.28
3 -0.53
33 0.15
37 0.15
38 0.15
39 0.45
4 -0.36
5 -0.81
6 0.41
7 -0.14
8 0.14
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 2 acceptor
1 3 donor
1 4 acceptor
1 5 cation
6 13 14 19 20 21 22 rings
6 5 6 7 9 10 12 rings
6 6 7 8 11 13 14 rings
6 7 9 11 15 16 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
9

> <PUBCHEM_CONFORMER_ID>
0000279F00000001

> <PUBCHEM_MMFF94_ENERGY>
116.9741

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.767

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 17040656989098333364
10319926 262 18124290759280551322
10411042 1 18194681690225498407
10616163 171 18411138013537536518
10670039 82 18335434443922335892
10906281 52 18340498768288152565
10967382 1 17978228592939132535
1100329 8 18337112375490617955
11578080 2 17168963695263356268
12035759 4 18118428304255125068
12173636 292 18050846620010996973
12293681 4 18187090597580632186
12403260 363 17906718216262995519
12553582 1 18410292561925760399
12633257 1 17545315277216549216
12788726 201 18334009471560985626
13140716 1 18339082704247955097
133893 2 16517124836775821908
138480 1 15600891476638204193
14081887 123 18340756062145332306
14178342 30 18265040359015807298
14223421 5 18341047419847299290
14363568 33 17760385673921082168
14787075 74 18041563666940026330
14790565 3 17544482311070187597
14955137 171 18194131938684933323
15042514 8 18410011026803683491
16087824 20 18410855426987209597
16945 1 18411698746918334095
17357779 13 18338498786311622303
18336668 15 18041839648563505276
19591789 44 18122629628262910884
20510252 161 18198621030123631721
20642791 178 18116725194818432549
20905425 154 18341615863027066534
21267235 1 18338242659968810642
21796203 349 17758153588165665147
2334 1 18122347049590355407
23557571 272 18342465803117147870
23558518 356 18118694222554126170
23559900 14 18339633550767485777
238 59 16242059669025763660
23845131 108 17328878595581448305
2748010 2 17977111154328599927
283562 15 18196363724636899257
3091708 16 9206180635989606345
335352 9 18410009975143240719
3380486 145 18410304622679159739
34934 24 18408598141625022755
350125 39 18339365265629819392
5104073 3 18268144262939909570
7364860 26 18050004699157418617
81228 2 18189059711267866673
9709674 26 18198340646116548070

> <PUBCHEM_SHAPE_MULTIPOLES>
486.03
7.19
5.03
0.88
5.69
2.94
-0.15
-3.21
0.86
-3.61
-0.02
0.25
0.49
-0.23

> <PUBCHEM_SHAPE_SELFOVERLAP>
1069.577

> <PUBCHEM_SHAPE_VOLUME>
262.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
