68549819
  -OEChem-04262421073D

 34 35  0     0  0  0  0  0  0999 V2000
   -0.1357    1.1684    0.6691 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5533    2.5590   -0.4364 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4859   -4.4920   -0.9265 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9399   -3.7117    1.1685 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4254    0.8411    0.3712 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5885    1.9036   -0.3147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8394   -0.4900    0.3178 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0403    1.5335   -0.2328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3375    1.8657    0.1179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1652   -0.7964    0.0108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6634    1.5593   -0.1888 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8967    2.2502    0.6030 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5333    0.4727   -0.9927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0772    0.2282   -0.2423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9061   -1.5778    0.5782 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2465    1.9059    0.6791 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8831    0.1285   -0.9167 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7395    0.8450   -0.0806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6048   -2.5700   -0.2866 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3542   -3.6231    0.1028 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4589    2.9768   -0.1289 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2131    1.6988   -1.3267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0201    2.9043    0.1677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5102   -1.8268   -0.0319 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5241    3.0773    1.2013 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8751   -0.0950   -1.6452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1089   -0.0165   -0.4799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4187   -1.5355    1.5498 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9133    2.4634    1.3303 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2669   -0.6981   -1.5075 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7902    0.5767   -0.0210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0617   -2.6239   -1.2695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0972    3.4144   -0.3574 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1158   -5.2149   -0.7188 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  2 11  1  0  0  0  0
  2 33  1  0  0  0  0
  3 20  1  0  0  0  0
  3 34  1  0  0  0  0
  4 20  2  0  0  0  0
  5  7  2  0  0  0  0
  5  9  1  0  0  0  0
  6  8  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7 10  1  0  0  0  0
  7 15  1  0  0  0  0
  8 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 11  2  0  0  0  0
  9 23  1  0  0  0  0
 10 14  2  0  0  0  0
 10 24  1  0  0  0  0
 11 14  1  0  0  0  0
 12 16  1  0  0  0  0
 12 25  1  0  0  0  0
 13 17  2  0  0  0  0
 13 26  1  0  0  0  0
 14 27  1  0  0  0  0
 15 19  2  0  0  0  0
 15 28  1  0  0  0  0
 16 18  2  0  0  0  0
 16 29  1  0  0  0  0
 17 18  1  0  0  0  0
 17 30  1  0  0  0  0
 18 31  1  0  0  0  0
 19 20  1  0  0  0  0
 19 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68549819

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
27
11
24
29
7
1
22
12
8
20
19
30
9
14
26
25
23
18
3
16
13
17
4
5
21
28
6
15
31
10

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 -0.36
10 -0.15
11 0.08
12 -0.15
13 -0.15
14 -0.15
15 -0.18
16 -0.15
17 -0.15
18 -0.15
19 -0.14
2 -0.53
20 0.71
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.65
30 0.15
31 0.15
32 0.15
33 0.45
34 0.5
4 -0.57
5 0.08
6 0.42
7 0.03
8 -0.14
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 donor
1 3 acceptor
1 4 acceptor
3 3 4 20 anion
6 5 7 9 10 11 14 rings
6 8 12 13 16 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
5

> <PUBCHEM_CONFORMER_ID>
0415FCBB00000002

> <PUBCHEM_MMFF94_ENERGY>
61.5125

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.577

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 17488753401429272496
11370993 70 18412543236568537100
12173636 292 18337668719536665229
12500047 106 18339641260724541712
12553582 1 16895688055997553498
12592029 89 18408611335874683187
12788726 201 17685217566052460682
138480 1 17834395618585132598
14251757 5 18049182226137641276
14844126 61 17977655743476549810
14955137 171 16756653118880726233
15006816 218 18339082566803934526
15042514 8 17975699703653510403
15375358 24 18272370918791693252
15664445 248 17336193663393700527
16752209 62 18337102496612098099
167882 2 18192425269384984317
19591789 44 18050009089062979339
20554085 129 18056733521288697633
20567600 347 18333453136089555011
212916 134 18341314665644980920
21665056 4 18336828718190531327
22849339 104 18122650476382572854
23366157 5 17970068833934695083
23402539 116 18341887519861922157
23559900 14 18272653446309827872
23728640 28 18265330805704634074
25147074 1 17986383401043841433
3298306 158 18338234860376130046
43471831 8 18408603647830598891
532947 4 18268714913563950574
5385378 56 18267029354065542313
59755656 215 18335138688015952029
6138700 20 18266464200846600022
69090 78 18340768246772677112
7364860 26 18194402182438163723
81228 2 17475793625170523643
9709674 26 18127415776841087100
9981440 41 18407758140500383971

> <PUBCHEM_SHAPE_MULTIPOLES>
388.11
8.19
4.57
0.9
3.25
6.88
0.01
-6.86
0.68
-1.01
-0.04
0.42
0.22
0.6

> <PUBCHEM_SHAPE_SELFOVERLAP>
828.519

> <PUBCHEM_SHAPE_VOLUME>
215.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$