3032857
  -OEChem-05052401283D

 24 24  0     1  0  0  0  0  0999 V2000
    4.4099   -1.0500   -1.0696 I   0  0  0  0  0  0  0  0  0  0  0  0
    1.4475    1.6683   -1.0585 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9974    1.5532    0.5925 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5569    0.3120   -0.6904 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9939   -1.1948    0.3158 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7090   -0.7099    1.0580 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7706   -0.4631   -0.0238 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6941   -0.4377    0.5918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2312    0.8341    0.7419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4359   -1.4615    0.0170 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1476    1.0070   -0.0999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5332    1.0865    0.3097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7379   -1.2091   -0.4153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2866    0.0651   -0.2690 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7531   -1.7555    1.3950 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9195   -0.1105    1.9545 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4018   -0.8016   -1.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6550    1.6369    1.1931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0176   -2.4568   -0.1043 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3419   -0.8939    1.2258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9491    2.0833    0.4298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3195   -2.0087   -0.8659 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7019    2.6143   -1.1097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7727    1.2435   -0.5119 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  2 11  1  0  0  0  0
  2 23  1  0  0  0  0
  3 11  2  0  0  0  0
  4 14  1  0  0  0  0
  4 24  1  0  0  0  0
  5  7  1  0  0  0  0
  5 20  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 11  1  0  0  0  0
  7 17  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 12  1  0  0  0  0
  9 18  1  0  0  0  0
 10 13  2  0  0  0  0
 10 19  1  0  0  0  0
 12 14  2  0  0  0  0
 12 21  1  0  0  0  0
 13 14  1  0  0  0  0
 13 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3032857

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
10
6
23
14
24
22
13
5
15
8
4
19
3
17
25
20
12
9
2
11
7
16
18
21

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 0.04
10 -0.15
11 0.66
12 -0.15
13 -0.15
14 0.08
18 0.15
19 0.15
2 -0.65
20 0.36
21 0.15
22 0.15
23 0.5
24 0.45
3 -0.57
4 -0.53
5 -0.68
6 0.14
7 0.33
8 -0.14
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 2 acceptor
1 3 acceptor
1 4 donor
3 2 3 11 anion
6 8 9 10 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
002E471900000001

> <PUBCHEM_MMFF94_ENERGY>
30.659

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.431

> <PUBCHEM_SHAPE_FINGERPRINT>
10465860 71 18269852951438566998
11031198 65 16588023485238477650
12932764 1 17313092051751359675
13571099 22 18413390947027253152
14115302 16 17989486324897254495
14250199 8 18335709372388055716
14350558 41 17131839729087287494
14911166 2 18334018259264630046
14993402 34 18335141947120890446
15536298 74 18341611538205749048
15775835 57 17894632539100641239
16945 1 18340491049599081403
17834072 8 18410290277187372909
18186145 218 18260261958400598063
200 152 17418374675093055767
20279233 1 13686299050050754225
20645476 183 18334851710849135559
20645477 70 18202002139995691886
20653085 51 17968099754490341867
20671657 53 18059304167000316350
21119208 17 18411982442472440071
23402539 116 17774720844684260945
23402655 69 18335984190160091940
23557571 272 18198337562134590963
23559900 14 18131346436653006640
25 1 17531248327024413930
26918003 58 12319729259376152079
2748010 2 18190472734154960858
3060560 45 18411134706450051414
57812782 119 18060137630810015902
58051976 100 18413951685115209119
7364860 26 18202282541647036968
74978 22 18186809114156021290
81228 2 14691755145798701779
93112 12 18413109467703055102
9709674 26 18268992153618550078

> <PUBCHEM_SHAPE_MULTIPOLES>
277.46
7.84
1.64
1.02
1.34
0.25
-0.05
-1.34
-2.7
0.62
-0.1
0.32
0
0.1

> <PUBCHEM_SHAPE_SELFOVERLAP>
551.298

> <PUBCHEM_SHAPE_VOLUME>
167.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$