88141426
  -OEChem-06192423243D

 31 32  0     0  0  0  0  0  0999 V2000
    3.1516    1.2684    0.7994 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1879    1.1076   -0.0102 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.4833   -0.2339   -1.6097 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2906   -0.8525    0.2595 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5021    0.1575   -0.4288 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.8358   -0.1945    0.0295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2623    0.0344   -0.0493 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9148   -0.6332    0.1827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3180   -1.4670   -0.2124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9783    0.8584    0.3479 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0574   -1.6864   -0.1358 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3970    0.6391    0.4245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7476    1.2850   -0.4315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1520   -0.9952    0.2567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1228    1.5061   -0.5076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5272   -0.7743    0.1806 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3017    0.0732    0.5631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0126    0.4763   -0.2016 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6702   -0.5690    0.5430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9436   -2.3097   -0.4934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3392    1.8580    0.5751 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4482   -2.6815   -0.3331 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9945    1.5013    0.6851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0939    2.1072   -0.7090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8213   -1.9756    0.5881 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5808   -1.8099    0.0734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5013    2.4776   -0.8117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2207   -1.5737    0.4251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0833    0.6483   -0.2609 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1326   -0.4817    1.5306 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6549   -1.6216    0.2479 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  2  0  0  0  0
  2  5  1  0  0  0  0
  3  5  2  0  0  0  0
  4  8  1  0  0  0  0
  4 17  1  0  0  0  0
  4 26  1  0  0  0  0
  5 19  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 13  2  0  0  0  0
  7 14  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 11  1  0  0  0  0
  9 20  1  0  0  0  0
 10 12  2  0  0  0  0
 10 21  1  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 15  1  0  0  0  0
 13 24  1  0  0  0  0
 14 16  2  0  0  0  0
 14 25  1  0  0  0  0
 15 18  2  0  0  0  0
 15 27  1  0  0  0  0
 16 18  1  0  0  0  0
 16 28  1  0  0  0  0
 17 19  1  0  0  0  0
 18 29  1  0  0  0  0
 19 30  1  0  0  0  0
 19 31  1  0  0  0  0
M  CHG  2   2  -1   5   1
M  END
> <PUBCHEM_COMPOUND_CID>
88141426

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
4
16
19
9
11
14
6
10
17
18
2
8
7
5
15
13
12
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.57
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 0.57
18 -0.15
19 0.3
2 -0.52
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
26 0.37
27 0.15
28 0.15
29 0.15
3 -0.52
4 -0.55
5 0.8
8 0.12
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 acceptor
1 2 anion
1 3 acceptor
1 4 donor
6 6 8 9 10 11 12 rings
6 7 13 14 15 16 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>
6

> <PUBCHEM_CONFORMER_ID>
0540EE7200000003

> <PUBCHEM_MMFF94_ENERGY>
59.1362

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.6

> <PUBCHEM_SHAPE_FINGERPRINT>
10912923 1 17095517387879849521
12107183 9 17103384187492243801
12236239 1 17821445750857899834
12390115 104 18200603471422466625
12403259 415 18342728633287606617
12596602 18 15719395023130308665
12670543 26 18060140894911282012
13533116 47 13829860084820002126
1420 363 18130790057577574267
14528608 73 18409165523873261108
14573314 32 18131074792365923532
15048467 5 17821446846269674229
15099037 51 18201999940982615210
15183329 4 18131358466830191046
17834072 8 18131069337868201116
17834076 25 17822009804675828082
19489759 90 17822007606158948811
200 152 15698284404055581378
20281389 69 18040994020736847621
20645477 56 18408038499180943551
21267235 1 18340207488270636371
22079108 93 16153429471614418632
2215653 11 17632863018836982734
22224240 67 14201401582232061233
2297311 6 18413394233078343117
23402539 116 18201992244559463591
23536379 177 17821726109237955296
23559900 14 17846490487145708512
293599 30 18411135835635598667
300161 21 17022896839883696083
3004659 81 18334576790424905474
3472631 163 18188219805403050812
34797466 226 18202290229538406588
3545911 37 18411699877159364747
3759504 43 18114183063800782147
42788 4 18334011687716552474
4340502 62 16298387941969299666
4463277 17 18410011043803951193
5104073 3 18262800636940237811
542803 24 17458345238577556210
59682541 35 18187654639383466419
59755656 215 18272091565111978838
59755656 520 17894625967827747443
6438161 24 18340770322503183806

> <PUBCHEM_SHAPE_MULTIPOLES>
363.44
15.06
1.46
0.82
8.57
0.06
0.15
-3.52
2.21
-0.76
0.04
0.71
-0.03
0.44

> <PUBCHEM_SHAPE_SELFOVERLAP>
780.007

> <PUBCHEM_SHAPE_VOLUME>
200

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
