3033989
  -OEChem-10101916373D

 27 28  0     0  0  0  0  0  0999 V2000
   -3.9370    2.4131   -0.1357 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0213   -2.1031   -0.1927 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8504    0.5218    0.0201 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7893   -0.3302    1.0844 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3212    0.1045    0.1128 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.0684    1.9071    0.1054 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8733    0.0769   -0.1814 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6741   -0.1880   -0.1201 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4774   -0.7927   -0.0960 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1762    0.6453    0.0885 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.8230    1.2373   -0.0987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3353    1.3470   -0.1384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8789   -0.8875   -0.1662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2934   -0.2087   -0.2347 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5182    0.0318   -0.0538 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9164   -0.4327   -0.0218 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4088   -1.6815   -0.0281 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0306   -0.1512    0.0424 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8129   -1.5091    0.0141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4085    1.7000   -0.9984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4592    1.6674    0.8383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4589   -1.1513   -0.7642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8156    0.6110   -0.7365 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4525    1.1326   -0.0376 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8639   -2.6139   -0.0586 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5672   -2.2833    0.0229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7402   -0.5214    1.0165 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2 13  2  0  0  0  0
  3 16  1  0  0  0  0
  3 18  1  0  0  0  0
  4 14  1  0  0  0  0
  4 27  1  0  0  0  0
  5 10  1  0  0  0  0
  6 10  2  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 13  1  0  0  0  0
  9 15  2  3  0  0  0
 10 18  1  0  0  0  0
 11 12  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 14 22  1  0  0  0  0
 14 23  1  0  0  0  0
 15 16  1  0  0  0  0
 15 24  1  0  0  0  0
 16 17  2  0  0  0  0
 17 19  1  0  0  0  0
 17 25  1  0  0  0  0
 18 19  2  0  0  0  0
 19 26  1  0  0  0  0
M  CHG  2   5  -1  10   1
M  END
> <PUBCHEM_COMPOUND_CID>
3033989

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
8
14
4
12
6
2
3
7
9
13
11
10
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.57
10 0.96
11 0.36
12 0.57
13 0.69
14 0.58
15 0.47
16 0.05
17 -0.15
18 0.22
19 -0.15
2 -0.57
24 0.06
25 0.15
26 0.15
27 0.4
3 -0.28
4 -0.68
5 -0.52
6 -0.52
7 -0.42
8 -0.3
9 -0.51

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.6

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

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
002E4B8500000001

> <PUBCHEM_MMFF94_ENERGY>
34.7246

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.921

> <PUBCHEM_SHAPE_FINGERPRINT>
10014705 185 18261950756869116669
10968037 39 18410011057242734623
12107183 9 17689150115307131914
12236239 1 17749105578063007403
12390115 104 18057901160204550521
12507560 40 18411140195006344271
12596602 18 17312819381288872633
12916748 109 18335144176140228371
13073987 5 18262236620985671907
13167823 11 18335416820611781794
13897977 58 18412263930740136989
1420 363 18259991469686532107
14251732 16 18336267937348491051
14341114 176 18411143527884946582
15196674 1 18338516335284255652
17834072 33 18413105065609256286
17844677 252 18340494365514267708
19489759 90 14779261999778343429
20645477 56 18411979157170410277
20645477 70 17988084379322187046
21065198 48 18261950743609499498
21267235 1 18409456872779572078
21652331 79 18410572881403125277
23402539 116 18334007332672767270
23402655 69 18342735191934314734
23557571 272 18271813401665706108
23559900 14 18341321292937650457
245318 6 16954800975626311516
300161 21 18409440393000639358
34797466 226 17917720131938092236
3545911 37 18412265034409510558
4073 2 18041285443675662706
4214541 1 18410854326293848909
42788 4 18410572885998526030
449060 50 18410855456039001014
474 4 17749394801651454060
5104073 3 18262800653249662385
542803 24 17203610376180600523
77779 3 18411418384528252118
90127 26 18335995155200964698
9709674 26 18341618062150925759

> <PUBCHEM_SHAPE_MULTIPOLES>
335.87
14.02
1.82
0.63
4.83
0.31
0.05
2.45
1.29
-0.33
-0.07
-0.34
-0.04
0.18

> <PUBCHEM_SHAPE_SELFOVERLAP>
718.779

> <PUBCHEM_SHAPE_VOLUME>
187.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$