5758421
  -OEChem-05072414363D

 30 31  0     0  0  0  0  0  0999 V2000
   -5.1092    1.3408   -0.5198 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2968   -3.1265    0.3012 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2180    2.1790    0.1669 O   0  5  0  0  0  0  0  0  0  0  0  0
   -3.2424    2.8724   -0.3543 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3563    0.5625    1.0919 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.5782   -0.4994   -0.8165 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5617   -1.6234    0.4424 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7229   -0.8998   -0.1111 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4218    1.9947   -0.0564 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.8625   -0.0044    0.0875 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.0625   -0.3368    0.3583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9036    0.6584    0.0383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6483   -0.2157    0.6343 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6936   -0.2518   -0.2597 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2276   -0.3394   -0.3815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3413    0.4296   -0.2268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8876   -1.9676    0.2175 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2461    0.3718    0.8470 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4904   -0.7957   -1.2538 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4497   -0.0889   -0.0299 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6338    0.4538    0.9628 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8781   -0.7137   -1.1381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3576   -0.0958    1.6718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9143   -2.3686    0.6858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1424   -0.5121   -1.3913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7008   -1.1161   -0.2824 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6464    0.8230    1.6314 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0595   -1.2869   -2.1222 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0445    0.9514    1.8377 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4825   -1.1478   -1.9305 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  2  0  0  0  0
  2 17  2  0  0  0  0
  3  9  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 10  2  0  0  0  0
  7 11  1  0  0  0  0
  7 17  1  0  0  0  0
  7 24  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 26  1  0  0  0  0
  9 12  1  0  0  0  0
 10 20  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  2  0  0  0  0
 13 23  1  0  0  0  0
 14 15  1  0  0  0  0
 14 18  2  0  0  0  0
 14 19  1  0  0  0  0
 15 25  1  0  0  0  0
 18 21  1  0  0  0  0
 18 27  1  0  0  0  0
 19 22  2  0  0  0  0
 19 28  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 29  1  0  0  0  0
 22 30  1  0  0  0  0
M  CHG  4   3  -1   5  -1   9   1  10   1
M  END
> <PUBCHEM_COMPOUND_CID>
5758421

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.57
10 0.91
11 0.11
12 0.22
13 -0.15
14 0.03
15 -0.18
16 0.62
17 0.69
18 -0.15
19 -0.15
2 -0.57
20 0.13
21 -0.15
22 -0.15
23 0.15
24 0.37
25 0.15
26 0.37
27 0.15
28 0.15
29 0.15
3 -0.52
30 0.15
4 -0.52
5 -0.52
6 -0.52
7 -0.54
8 -0.49
9 0.84

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 3 anion
1 4 acceptor
1 5 acceptor
1 5 anion
1 6 acceptor
1 7 donor
1 8 donor
6 14 18 19 20 21 22 rings
6 7 8 11 12 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
6

> <PUBCHEM_CONFORMER_ID>
0057DDD500000001

> <PUBCHEM_MMFF94_ENERGY>
80.9216

> <PUBCHEM_FEATURE_SELFOVERLAP>
61.129

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 18120657092383565795
10595046 47 18260269676883967014
10912923 1 17676488350514313504
11089746 13 17022904571141346620
11315181 36 17894351107237036334
12107183 9 17539678115502833082
12166972 35 17313387884719208868
12236239 1 17240482498744565336
12403259 415 17917705821159634120
12616971 3 16950290610775654118
13403585 85 18410851088147035600
13583140 156 18131910455557724310
14386348 63 18131072631886558082
14573314 32 18411985720044118566
15961568 22 18189332545304264676
16988056 13 14393858130167305900
17844677 252 18410863183123204624
18927931 339 18409452513846923471
19489759 90 18334013886971890602
200 152 15864066576847652814
20645477 56 18337674122758348169
20645477 70 17059780997136182214
21033648 29 17631999889134580816
21033650 10 17971498225057997660
21065201 7 18410292484674241554
21267235 1 18335425716285409491
21426921 1 18408605855517602945
21728266 224 18260257568691113146
21792961 116 17846506903412533710
2297311 6 18411425028863660563
23402539 116 18333728039502370278
23557571 272 18271808999245190681
23559900 14 18413105052439517744
3268164 11 18334850606878477989
351380 180 18411417310976267192
3545911 37 18411419483865644125
4214541 1 18410293601159854152
441001 317 18411418380048739945
5104073 3 18130229246845297890
542803 24 17240766181339799238
573450 72 18114455691255145738
59755656 215 18411983524983949678
67856867 119 18115313409425953404
7495541 125 18059575832324522640
9709674 26 18271531883902989367

> <PUBCHEM_SHAPE_MULTIPOLES>
397.61
14.12
2.12
0.95
13.62
0.11
-0.05
-1.28
-0.27
-4.41
0
0.95
-0.06
1.36

> <PUBCHEM_SHAPE_SELFOVERLAP>
864.989

> <PUBCHEM_SHAPE_VOLUME>
214.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$