444020
    alatis_output_mol

 39 39  0     1  0  0  0  0  0999 V2000
   -0.1749    0.5962    1.1768 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1557   -0.0763   -1.4142 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0850   -0.5526    1.0731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6686    2.5564    0.6497 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3062   -0.0432   -0.1437 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2727   -0.8397    0.8519 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9483   -1.7615    0.7065 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9864   -1.2337   -0.2875 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4160    0.1966    0.0622 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2211    1.1633    0.1924 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1230   -0.8626   -0.3432 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3837    0.3792   -2.5185 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2379    0.2568    1.2757 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5320    3.3960    0.6917 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5355   -3.0665    0.2996 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1481   -2.0680   -0.2168 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3119    0.6441   -0.9576 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6216    1.3156   -1.0983 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6452    0.5607    2.1714 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6662    1.2800    1.3109 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5073   -1.0909   -1.6339 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0287    0.5780   -1.3202 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5340   -0.4723    2.0111 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4122   -1.5895    0.9370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1294    2.5253    1.6424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3727    3.0048   -0.0579 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0595    1.0157   -0.0224 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8071   -1.2635    1.7065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4213   -1.8855    1.6898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6191   -1.3049   -1.3181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9890    0.1746    0.9988 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3901   -1.8253   -0.5482 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9585    0.3444   -3.3021 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7161   -0.1107    2.0385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8320    4.2722    0.9877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3355   -3.6137    0.2200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8019   -1.7082   -0.8404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7630    1.4393   -0.6284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3080    1.6326   -1.7099 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  1 20  1  0  0  0  0
  2 21  1  0  0  0  0
  2 22  1  0  0  0  0
  3 23  1  0  0  0  0
  3 24  1  0  0  0  0
  4 25  1  0  0  0  0
  4 26  1  0  0  0  0
  5  2  1  0  0  0  0
  5  3  1  0  0  0  0
  5 27  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  6 28  1  0  0  0  0
  7  8  1  0  0  0  0
  7 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9  8  1  0  0  0  0
  9 31  1  0  0  0  0
 10  1  1  0  0  0  0
 10  4  1  0  0  0  0
 10  9  1  0  0  0  0
 11  5  1  0  0  0  0
 11  6  1  0  0  0  0
 11 32  1  0  0  0  0
 12  2  1  0  0  0  0
 12 33  1  0  0  0  0
 13  3  1  0  0  0  0
 13 34  1  0  0  0  0
 14  4  1  0  0  0  0
 14 35  1  0  0  0  0
 15  7  1  0  0  0  0
 15 36  1  0  0  0  0
 16  8  1  0  0  0  0
 16 37  1  0  0  0  0
 17  9  1  0  0  0  0
 17 38  1  0  0  0  0
 18 10  1  0  0  0  0
 18 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
444020

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
9
4
11
8
13
3
12
6
10
5
7
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.68
10 0.27
12 0.28
13 0.28
14 0.28
15 0.28
16 0.27
17 0.28
18 0.28
2 -0.68
27 0.36
29 0.4
3 -0.68
30 0.4
31 0.4
32 0.4
37 0.4
38 0.4
39 0.4
4 -0.68
5 -0.68
6 -0.68
7 -0.68
8 -0.9
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

> <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>
0006C67400000002

> <PUBCHEM_MMFF94_ENERGY>
47.2114

> <PUBCHEM_FEATURE_SELFOVERLAP>
86.323

> <PUBCHEM_SHAPE_FINGERPRINT>
11578080 2 17101107408296561924
11640471 11 17749404671385950204
12173636 292 18053381003014153477
12423570 1 12508639173948656531
13083527 12 16902126778989360770
14614273 12 18044644322321575637
14817 1 13244634394369574811
15490181 8 17972615293810641634
15775835 57 17603875489628665436
16945 1 18341900653797287081
17357990 137 17751943344976571740
20510252 161 18341888584807329986
20645476 183 17749116611792260458
20671657 1 17333372303065140233
20905425 154 17545602709059853988
21524375 3 17831591872381593105
22802520 49 17916317051599763606
23402539 116 18270379672831117326
23419403 2 17687986076075129708
23526113 38 17346026775926317938
23557571 272 18341896350477537234
23559900 14 18343013373088068258
2748010 2 18196637700405116665
305870 269 17833266415921896496
353137 74 18265324015561577977
537710 114 18260551125874557141
6992083 37 17824253796676949130
7364860 26 17477771646498883803
77492 1 17749108889746601730
81228 2 18271825530516018338
84936 31 16840801427465151552

> <PUBCHEM_SHAPE_MULTIPOLES>
324.37
5.23
2.74
1.46
3.75
0.61
-0.66
-0.21
-0.56
-2.35
0.65
1.34
0.27
-0.29

> <PUBCHEM_SHAPE_SELFOVERLAP>
647.514

> <PUBCHEM_SHAPE_VOLUME>
189.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

