5281616
    alatis_output_mol

 30 32  0     0  0  0  0  0  0999 V2000
    5.1266    0.8594    0.0031 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4554    0.6830   -1.2069 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4439    0.7000    1.2089 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1015    0.3476   -1.2111 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0900    0.3643    1.2048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9757    0.4689   -0.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0108    1.8780    0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4181    0.1881   -0.0052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3989    1.7396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1671   -0.6683   -0.0023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2003    0.7425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7773   -0.5255   -0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9000   -1.7062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5591   -1.4418   -0.0026 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9877   -0.1664   -0.0095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1922    2.8460    0.0007 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7809   -1.8843   -0.0034 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3489   -2.8446    0.0046 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4137   -2.5227    0.0190 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1560    0.9422    0.0021 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808    1.1207    0.0063 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9871    0.8071   -2.1458 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9666    0.8373    2.1510 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5918    0.2139   -2.1622 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5713    0.2438    2.1528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0576    0.3593   -0.0026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5639    2.8690    0.0028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1237    2.5663   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1242   -2.5972   -0.0079 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3344   -2.2152    0.0185 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2  1  2  0  0  0  0
  2 22  1  0  0  0  0
  3  1  1  0  0  0  0
  3 23  1  0  0  0  0
  4  2  1  0  0  0  0
  4 24  1  0  0  0  0
  5  3  2  0  0  0  0
  5 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7  9  1  0  0  0  0
  7 27  1  0  0  0  0
  8  4  2  0  0  0  0
  8  5  1  0  0  0  0
  9  6  2  0  0  0  0
 10  6  1  0  0  0  0
 11  7  2  0  0  0  0
 12 10  2  0  0  0  0
 12 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15  8  1  0  0  0  0
 15 14  2  0  0  0  0
 16  9  1  0  0  0  0
 16 28  1  0  0  0  0
 17 10  1  0  0  0  0
 17 29  1  0  0  0  0
 18 13  2  0  0  0  0
 19 14  1  0  0  0  0
 19 30  1  0  0  0  0
 20 11  1  0  0  0  0
 20 15  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5281616

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.16
10 0.09
11 0.03
12 0.08
13 -0.15
14 0.08
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.53
20 -0.15
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.45
29 0.45
3 -0.53
30 0.45
4 -0.57
5 -0.53
6 0.09
7 0.08
8 0.05
9 0.47

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 donor
1 3 donor
1 4 acceptor
1 5 donor
6 1 6 7 8 9 10 rings
6 11 16 17 18 19 20 rings
6 6 7 12 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
24

> <PUBCHEM_CONFORMER_ID>
0050975000000001

> <PUBCHEM_MMFF94_ENERGY>
61.6058

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.625

> <PUBCHEM_SHAPE_FINGERPRINT>
10319926 262 18270098215930841832
10411042 1 17689999354885961971
10493431 412 18340495457016554161
10498660 4 18412826854512811080
10646746 165 18413668019931608312
11132069 177 18408323272028061741
12107183 9 17973431123502352690
12173636 292 18339357466333336989
12236239 1 17749386005827340024
12390115 104 18200046057549930145
12403259 415 18131351938400858096
12403814 3 17458339741246459493
12788726 201 17463425158882918066
13140716 1 17976824508195817611
13862211 1 18266455602280076555
15042514 8 18193561296783279475
15196674 1 18410575050314117414
15375358 24 18060136561605927772
15536298 74 18341051800750955486
16087824 20 18412259538143725271
16752209 62 18337952397757615458
16945 1 18338799017368608327
1741750 31 18341051834915170769
1813 80 16951395530811987970
18186145 218 17846785100268985360
200 152 15357968001558616016
20510252 161 18272091612414381537
20645477 56 18412830200365823872
20645477 70 16558481829057533476
21065201 7 18342458179555471906
22182313 1 18269012945792685055
2334 1 17617940678747578507
23366157 5 17969786263673310898
23402539 116 18340760537295578350
23557571 272 18200606876845755036
23559900 14 18272658931209294956
25147074 1 18265317448641329123
2748010 2 18266187140832278655
2916195 48 18130779114476093384
3268164 11 18271516585181664077
34934 24 18338229371961995245
350125 39 18410015472648852625
4028521 119 18131914844924610296
469060 322 18264791985362531985
474 4 17748831808479139344
495365 180 17489579035929906862
4990 188 17917998261124430852
5104073 3 18337391543505486450
573450 72 18260819410880211928
58051976 378 18411699863826362605
633830 44 18131063827462545092
7064713 232 18334856087056820140
7364860 26 18126845989226195726
77492 1 17604142735874511682
7808743 9 18337112362658937660
9709674 26 18342464759224012006
9862522 239 17896023378376287037
9981440 41 18334857216501298635

> <PUBCHEM_SHAPE_MULTIPOLES>
382.24
9.44
2.44
0.91
4.85
0.72
0
-4.44
0.01
-2.88
-0.01
1.19
-0.16
0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
856.282

> <PUBCHEM_SHAPE_VOLUME>
200.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

