641785
    alatis_output_mol

 34 35  0     0  0  0  0  0  0999 V2000
    2.2532   -3.1611   -0.1876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7322    0.4694    1.0406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5727    0.4195    1.8143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6615    0.2575   -0.3364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3426    0.1576    1.2110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4314   -0.0044   -0.9395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9889   -0.3267   -0.7949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7818   -0.0324   -0.2618 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5014    1.6431   -0.0554 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6118   -0.5144    1.0262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2719   -0.0543   -0.1658 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1634    0.7430    0.7794 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4673   -0.3440   -1.0111 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2880    1.2862   -0.6434 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3983   -0.8713    0.4382 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7574    0.0352   -0.3863 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3475    1.0914    1.3532 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4597   -0.8707   -2.1183 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6578    2.1812   -1.4557 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8772   -2.1048    0.6933 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6855   -4.0542    0.0877 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0266   -2.9109   -1.2281 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3204   -3.3796   -0.0812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6902    0.6721    1.5103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6291    0.5800    2.8871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5646    0.2965   -0.9386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4701    0.1087    1.8559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3961   -0.1656   -2.0143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0407   -0.7915   -1.7772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6606    0.4536    0.6994 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9318    2.6229   -0.2473 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1233   -1.2196    1.6769 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6640    0.3503    1.8980 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8483    1.7954   -1.8269 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  1 22  1  0  0  0  0
  1 23  1  0  0  0  0
  2 24  1  0  0  0  0
  3  2  2  0  0  0  0
  3 25  1  0  0  0  0
  4  2  1  0  0  0  0
  4 26  1  0  0  0  0
  5  3  1  0  0  0  0
  5 27  1  0  0  0  0
  6  4  2  0  0  0  0
  6 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8  7  2  0  0  0  0
  8 30  1  0  0  0  0
  9 12  2  0  0  0  0
  9 31  1  0  0  0  0
 10 12  1  0  0  0  0
 10 32  1  0  0  0  0
 11  5  2  0  0  0  0
 11  6  1  0  0  0  0
 11  7  1  0  0  0  0
 13  8  1  0  0  0  0
 14  9  1  0  0  0  0
 15 10  2  0  0  0  0
 16 13  1  0  0  0  0
 16 14  2  0  0  0  0
 16 15  1  0  0  0  0
 17 12  1  0  0  0  0
 17 33  1  0  0  0  0
 18 13  2  0  0  0  0
 19 14  1  0  0  0  0
 19 34  1  0  0  0  0
 20  1  1  0  0  0  0
 20 15  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
641785

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
23
24
12
10
31
15
33
4
30
11
29
3
9
14
25
5
28
8
32
26
7
13
20
19
1
6
22
21
27
16
17
18

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.36
10 -0.15
11 0.08
12 -0.14
13 0.03
14 -0.18
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.53
20 0.28
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.53
30 0.45
34 0.45
4 -0.57
5 0.09
6 0.08
7 0.08
8 0.47
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
12

> <PUBCHEM_CONFORMER_ID>
0009CAF900000002

> <PUBCHEM_MMFF94_ENERGY>
73.9645

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.446

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 15985111782132655393
10670039 82 16916802759295931897
114674 6 17677334883577985419
11595378 159 17703513195031349601
11796584 16 14779812837338642129
12107183 9 17551801322205380027
12236239 1 18060131059299049998
12596602 18 18131631201506354155
12633257 1 17822006562001900090
13533116 47 18263371300497036907
13583140 156 18339919420218270739
13631057 29 17984691471312569447
13675066 3 17458067062747658735
14252887 29 18041560247903205682
14341114 176 17894912931819628088
14341114 328 18201997737669784395
14386348 63 16877662340423066627
14739800 52 17059757980153372026
15142526 21 17986377009282893968
15188451 53 16733267967115499115
15210252 30 15554453997997041066
1813 80 17769669602668151726
19377110 9 18131075965694134267
19784866 240 13190335747298117761
20157964 124 18409443658030170951
20511986 3 17988627585336951649
20645477 70 18187640280691084583
21033648 29 17749653169693933197
21637258 2 12685356479716423544
22224240 67 18260537970526931874
23402655 69 13039193610352662161
23557571 272 14692566650600535429
23559900 14 16370736915458129727
26918003 58 17385438830427505777
2838139 119 15768063930856253528
300161 21 18131630076398800653
3009799 131 11959731586606187234
341906 21 16630241416531230323
3421961 26 18191021205847980474
3472631 163 16988559151672500777
351380 3 12035723215351452057
4340502 62 18410577305573063091
465052 167 17167859764668113368
474 4 18341050812723620689
542803 24 17704353264822236929
559249 180 13912312483335730385
5924683 9 17750240378012863835
633830 44 18200314445771488892
7808743 9 16558741356039262969
8272917 22 18410012117693591766
9841814 1 15575010467310487965

> <PUBCHEM_SHAPE_MULTIPOLES>
388.11
12.19
1.9
1.52
11.89
1.23
-0.04
-3.61
4.8
-3.05
-0.16
0.43
-0.17
-0.52

> <PUBCHEM_SHAPE_SELFOVERLAP>
835.483

> <PUBCHEM_SHAPE_VOLUME>
214

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

