49351
  -OEChem-10101916403D

 29 29  0     0  0  0  0  0  0999 V2000
   -2.6301   -2.7501    0.0010 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7317   -4.0001   -0.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3657    1.9957    0.0029 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6246    1.2695    0.0025 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8694   -0.3092   -0.0003 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3803    1.9918   -0.0009 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4747   -0.3474   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6500    0.8029   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7444    0.8410   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5839   -1.6122   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8106   -1.5741   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3141   -0.4238   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2761   -2.8910   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7040    0.8164   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7723    2.1519   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1621    0.4313   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1677    3.6073   -0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2021    1.8208   -0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3857   -2.4975    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3910   -0.4849   -0.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3289   -1.2174   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8243    2.8444   -0.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3950   -0.1330    0.9068 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7831    1.3309   -0.0294 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3843   -0.1807   -0.8793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7940    4.0916    0.9056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2573    3.6955   -0.0279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7501    4.1054   -0.8804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0874   -3.6181    0.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 29  1  0  0  0  0
  2 13  2  0  0  0  0
  3 14  2  0  0  0  0
  4 15  2  0  0  0  0
  5  7  1  0  0  0  0
  5 14  1  0  0  0  0
  5 21  1  0  0  0  0
  6  8  1  0  0  0  0
  6 15  1  0  0  0  0
  6 22  1  0  0  0  0
  7  9  2  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  2  0  0  0  0
  9 18  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 19  1  0  0  0  0
 12 20  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 23  1  0  0  0  0
 16 24  1  0  0  0  0
 16 25  1  0  0  0  0
 17 26  1  0  0  0  0
 17 27  1  0  0  0  0
 17 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
49351

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
1
2
6
5
7
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.65
10 0.09
11 -0.15
12 -0.15
13 0.63
14 0.57
15 0.57
16 0.06
17 0.06
18 0.15
19 0.15
2 -0.57
20 0.15
21 0.37
22 0.37
29 0.5
3 -0.57
4 -0.57
5 -0.55
6 -0.55
7 0.12
8 0.12
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
3

> <PUBCHEM_CONFORMER_ID>
0000C0C700000003

> <PUBCHEM_MMFF94_ENERGY>
53.2247

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.655

> <PUBCHEM_SHAPE_FINGERPRINT>
10319926 262 18198318820047272944
10411042 1 17834114530155803370
10967382 1 17546165203752023111
11833330 49 18120366811715855537
12173636 292 18410852153019525836
12390115 104 18199204926448471808
12500047 106 18411697673762312904
12532896 13 18340207379941509790
12730499 353 18049452435589727145
12788726 201 18189893300169980770
13140716 1 18048323541467764931
13380535 76 18342174427945121820
13583140 156 17023180513646701193
136203 1 18338236093031847883
138480 1 17113537013338091555
13955234 65 17689442581585395737
14123255 52 18338515214387916884
14178000 22 18337384942262285300
14178342 30 18264469824313574256
14508225 48 18053371390887264895
15042514 8 18264776626195802235
15906896 17 18343293790653478839
16945 1 18338516459980998310
1741750 31 18412543180755074360
17539 30 18198333146887131279
18186145 218 18056487148989934620
19591789 44 18338801091742743339
204376 136 18338238141810654985
20510252 161 18342460390862028594
20602899 9 15482665780139278316
20645477 70 17541658319108044277
21029758 11 17906444781697275679
21041028 32 17757003559401922595
212916 134 18198037224157343368
21426921 1 18338518663778944324
21499 59 18265326201631717293
21524375 3 18187929417667807640
2255824 54 17620753882389489295
23402539 116 18200027499144119087
23419403 2 17058640992050077619
23557571 272 18199762499724752716
23558518 356 18333454248628736738
23559900 14 18272652330113637908
2748010 2 18193297216238845127
3071541 12 17691408508048427759
3091708 16 9198032142251830451
352729 6 18339642248070894330
394222 165 17971191426516383968
458136 41 18051987926086946945
474229 33 18409450276374326801
54173680 148 18266177425188668714
58051976 378 18340765945044766133
6025842 7 17906444425668748917
633830 44 17912924989530028549
68521 5 18266743678051269926
7164475 11 18193278718210236508
7364860 26 17617941327192421853
77188 2 17689999359201255351
81228 2 18189902091698678546
84936 182 17840298922121124376
9709674 26 18343868835820374542

> <PUBCHEM_SHAPE_MULTIPOLES>
316.41
6.84
4.31
0.58
6.53
2.8
0
-6.32
0
-4.52
0
0.01
-0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
658.184

> <PUBCHEM_SHAPE_VOLUME>
179.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$