5298
    alatis_output_mol

 59 62  0     0  0  0  0  0  0999 V2000
    3.5740   -2.6479    0.7037 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4095    4.0672    0.7411 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1196    0.7742   -1.8680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4150    0.6008   -0.2787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2167    0.0982   -2.1049 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5978    0.7284    1.6331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9249   -0.3600   -1.8678 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7112    1.5506    1.8062 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2621   -2.0140    0.3727 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3026    0.2172    0.3715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0389    0.4180   -1.0255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5074   -0.4799   -0.5522 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5261    1.8593    0.7170 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1382   -0.6380    0.2145 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8990   -0.0880   -0.0936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7351    1.0776    1.2199 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1253   -2.7900    0.2135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5292    0.2638    0.2509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1801   -0.9490   -0.2328 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1144    0.5235   -0.7180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4084    0.9055   -1.2323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3430    0.5828    1.4314 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2277    1.3457   -0.5451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2152    1.2218   -0.0257 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1688   -4.2375    0.3617 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7385    1.3040   -0.2615 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4376    1.3552    2.3588 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2784   -0.1791    0.5165 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0953   -2.2916   -0.0858 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8334    0.0291   -1.9591 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8683    1.0447   -2.3592 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8709    0.4375    2.5539 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2430   -4.8666   -0.4119 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9431   -4.8576    1.0968 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6099    2.6641    0.8999 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0247    1.6499   -1.6089 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5045    1.6801   -0.2321 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4374   -1.9910    0.5738 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7732   -3.4996    0.0437 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5819   -2.9799    1.7473 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3650    4.5710    0.9100 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0680    4.2955   -0.2735 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6847    4.4362    1.4737 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7692   -0.2490   -2.0366 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8303    0.7936   -1.0358 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6296    1.1218   -2.7705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1819   -0.0842   -1.1015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4411    0.0507    0.6683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4154    1.0074   -0.4560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5628    0.1992   -3.1295 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9736    0.4976    2.4931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2753   -0.6121   -2.7000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9381    1.9465    2.7924 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5230    1.9329   -0.1594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1694    1.6943   -0.4745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3859    1.7038    2.2948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0056    1.2219    3.2646 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4769    0.3908   -2.5923 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2796   -5.8412   -0.3052 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 38  1  0  0  0  0
  1 39  1  0  0  0  0
  1 40  1  0  0  0  0
  2 41  1  0  0  0  0
  2 42  1  0  0  0  0
  2 43  1  0  0  0  0
  3 44  1  0  0  0  0
  3 45  1  0  0  0  0
  3 46  1  0  0  0  0
  4 47  1  0  0  0  0
  4 48  1  0  0  0  0
  4 49  1  0  0  0  0
  5 50  1  0  0  0  0
  6  8  2  0  0  0  0
  6 51  1  0  0  0  0
  7  5  2  0  0  0  0
  7 52  1  0  0  0  0
  8 53  1  0  0  0  0
  9  1  1  0  0  0  0
  9 17  1  0  0  0  0
 10  6  1  0  0  0  0
 10 20  2  0  0  0  0
 11  5  1  0  0  0  0
 11 18  2  0  0  0  0
 11 21  1  0  0  0  0
 12  7  1  0  0  0  0
 13  8  1  0  0  0  0
 14  9  2  0  0  0  0
 14 10  1  0  0  0  0
 14 15  1  0  0  0  0
 15 19  2  0  0  0  0
 16 24  2  0  0  0  0
 17 25  1  0  0  0  0
 18 22  1  0  0  0  0
 19 12  1  0  0  0  0
 20 23  1  0  0  0  0
 21 24  1  0  0  0  0
 22 16  1  0  0  0  0
 23 13  2  0  0  0  0
 26 15  1  0  0  0  0
 26 54  1  0  0  0  0
 26 55  1  0  0  0  0
 27 16  1  0  0  0  0
 27 56  1  0  0  0  0
 27 57  1  0  0  0  0
 28 12  2  0  0  0  0
 28 18  1  0  0  0  0
 29 17  2  0  0  0  0
 29 19  1  0  0  0  0
 30 20  1  0  0  0  0
 30 58  1  0  0  0  0
 31 21  2  0  0  0  0
 32 22  2  0  0  0  0
 33 25  1  0  0  0  0
 33 59  1  0  0  0  0
 34 25  2  0  0  0  0
 35  2  1  0  0  0  0
 35 13  1  0  0  0  0
 36  3  1  0  0  0  0
 36 23  1  0  0  0  0
 37  4  1  0  0  0  0
 37 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5298

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
45
1 -0.53
10 -0.62
11 -0.9
12 -0.9
14 0.1
15 -0.14
17 0.31
18 0.31
19 0.4
2 -0.36
20 0.08
21 0.09
22 0.4
23 0.14
24 -0.15
25 -0.15
26 -0.15
27 0.08
28 0.47
29 0.08
3 -0.36
30 -0.15
31 0.47
32 0.11
33 0.09
34 0.63
35 0.28
36 0.28
37 0.28
38 0.15
4 -0.36
42 0.15
43 0.15
44 0.15
45 0.4
46 0.4
47 0.45
48 0.4
49 0.4
5 -0.57
53 0.5
6 -0.57
7 -0.65
8 -0.57
9 -0.62

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
19
1 1 donor
1 10 acceptor
1 11 cation
1 11 donor
1 12 cation
1 12 donor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 8 acceptor
1 9 acceptor
3 7 8 34 anion
6 10 18 21 22 25 26 rings
6 16 20 24 27 29 30 rings
6 21 22 28 31 32 33 rings
6 9 13 14 15 17 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
37

> <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>
113

> <PUBCHEM_CONFORMER_ID>
000014B200000002

> <PUBCHEM_MMFF94_ENERGY>
164.5629

> <PUBCHEM_FEATURE_SELFOVERLAP>
96.543

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 17167864175209487029
10165383 225 18334580144614496222
10319926 262 16009022835325900718
10670039 82 16271653282823403185
10675989 125 18342739598998028472
11062273 23 18049717726781871018
11181472 205 17915183404685424481
12236239 1 17845928542879096797
12390115 104 18339926029661632526
12422481 6 17458059383045602902
13631057 29 18198049482448128367
14294032 229 18115035237057534046
14415360 78 18195795482672352729
14565420 104 18408318882666528554
14840074 17 18202003205675309533
15064981 194 17344631672039064417
15131766 46 18270947008553296765
15183329 4 16128662937496400773
15392192 104 18260558827246966755
15575132 122 17846500275877914001
15685185 35 18199746027945710041
1577012 14 17846782859135106257
16096371 109 18334848377922638922
17913733 40 18334577936236687619
19319366 153 18342170046873128206
1979834 28 18040155084832585518
20505436 4 18131626794849017735
20691028 202 18267861881820661584
21033648 29 18262517113095561660
21792964 463 18268447749909588929
22122407 14 18127138468331047697
22149856 69 18115319878274207713
23522609 53 17632024044637425633
23559900 14 16444479957637260411
23845131 108 18335984245916293019
27425 322 18272652398052380700
3178227 256 18189895323590648754
3504750 166 12324506641857466177
38570 142 18131078129492306182
4403749 210 18191866936326104483
4516262 110 18343014489130939477
49967989 163 17273394271253027143
5080951 261 16660916790868050027
57527293 21 17240758501806931666
5912855 24 18272640273740441047
59682541 52 16916795080653717732
6523845 18 18334301933655006550
6608658 132 17561087956454492969
6697151 62 17396108280995273775
9658208 31 18339929341730127882
9849439 229 18337386145285307122
9962374 69 18265600005544233691

> <PUBCHEM_SHAPE_MULTIPOLES>
694.56
20.02
4.11
1.95
15.53
5.84
-0.12
-21.23
-0.71
-6.88
1.39
0.97
-0.75
-0.22

> <PUBCHEM_SHAPE_SELFOVERLAP>
1547.582

> <PUBCHEM_SHAPE_VOLUME>
366.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

