3213
    alatis_output_mol

 33 36  0     0  0  0  0  0  0999 V2000
    0.2682   -2.7022   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3198    3.0268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2247   -1.2993    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7279   -0.0005   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8447   -1.5315    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8707    1.1030   -0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4641    1.0552    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4693    0.1005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9558   -1.6243   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5347   -1.2256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0723    1.5504    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1319    0.6270    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9587   -0.4337    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8625   -0.7559   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4934    0.8546   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5334   -0.3043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2385    1.0569    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2492   -1.2304   -0.0005 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4359    1.7331   -0.0004 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6023   -2.9396    0.6134 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1034   -3.0584   -1.0216 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0542   -3.3013    0.4632 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8820    3.3201    0.8932 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8809    3.3195   -0.8940 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3987    3.6159    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9106   -2.1424   -0.0042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8032    0.1585   -0.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5035   -2.5596   -0.0221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2632    2.1144   -0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7479    2.1023    0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5136    0.3955    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8693   -2.7037   -0.0272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5377    2.7380   -0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  1 21  1  0  0  0  0
  1 22  1  0  0  0  0
  2 23  1  0  0  0  0
  2 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3  4  2  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5  3  1  0  0  0  0
  5 28  1  0  0  0  0
  6  4  1  0  0  0  0
  6 29  1  0  0  0  0
  7  8  2  0  0  0  0
  7 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10  1  1  0  0  0  0
 10 14  2  0  0  0  0
 11  2  1  0  0  0  0
 11 12  2  0  0  0  0
 12  7  1  0  0  0  0
 12 14  1  0  0  0  0
 13  5  2  0  0  0  0
 13 15  1  0  0  0  0
 14  9  1  0  0  0  0
 15  6  2  0  0  0  0
 16 10  1  0  0  0  0
 16 13  1  0  0  0  0
 16 17  2  0  0  0  0
 17 11  1  0  0  0  0
 18  8  1  0  0  0  0
 18  9  2  0  0  0  0
 19 15  1  0  0  0  0
 19 17  1  0  0  0  0
 19 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3213

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 0.03
10 -0.15
11 0.14
12 -0.15
13 0.14
14 -0.15
15 -0.15
16 0.16
17 -0.15
18 -0.15
19 0.16
2 -0.62
20 0.27
24 0.15
28 0.15
29 0.15
30 0.15
31 0.15
32 0.15
33 0.15
4 -0.15
5 -0.14
7 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 cation
1 1 donor
1 2 acceptor
5 1 3 4 6 10 rings
6 2 8 9 15 16 19 rings
6 3 4 5 7 8 9 rings
6 6 10 12 14 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
2

> <PUBCHEM_CONFORMER_ID>
00000C8D00000001

> <PUBCHEM_MMFF94_ENERGY>
59.3521

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.726

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18411130342573068963
10608611 8 18408881854469306349
10616163 171 18411702123169375887
10967382 1 18410573968129993414
11132069 177 18410006624314109250
11471102 20 18410289216161690901
11680986 33 18119251906925069914
11806522 49 18410011056678141085
12011746 2 18410014346939698678
12032990 46 18411984628869146086
12236239 1 17847062199206751543
12403259 226 18408598184500693317
13140716 1 18194401314812325433
13221675 6 18410854360801312775
13862211 1 18410568479156845674
14790565 3 18337681930925120004
15196674 1 18410573989451719174
15230672 131 13290806466400182755
15442244 35 18411983529188986137
15536298 74 18342738541713445376
16945 1 18266741479312636484
17804303 29 18410578396304624685
18186145 218 17676479579885165847
19591789 44 18338517568235690887
200 152 18131063844984740303
20028762 73 18129942420181853871
20645477 70 18412261714284136215
21029758 11 18412824689759343857
21267235 1 18411146822130507639
21421861 104 17753893805120434483
221490 88 18263650730488773475
2334 1 18410855451939121358
23366157 5 17969499492975361964
23402539 116 18342730819641991142
23463225 33 18409449180561586820
23558518 356 17683801390823096554
23559900 14 18340763823230727504
2748010 2 18339073800981236412
2871803 45 18335135367204593223
335352 9 18338798905878566765
34934 24 18337947866777965319
350125 39 18410016571954648041
4214541 1 18410856534271204741
5104073 3 18411419509698726393
537710 114 18409454687089643884
69090 78 18341610438330377702
7364860 26 18268992153782158416
8809292 202 18260553346325533923
9709674 26 18337394949662802451
9981440 41 17401198370901412280

> <PUBCHEM_SHAPE_MULTIPOLES>
381.05
8.22
2.54
0.61
2.11
0.34
0
-1.09
0
-0.73
0
0.01
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
874.744

> <PUBCHEM_SHAPE_VOLUME>
198.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

