3526599
  -OEChem-04242411503D

 31 32  0     0  0  0  0  0  0999 V2000
   -0.6287   -1.4460   -0.8526 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2725   -2.4703    1.1310 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8214    1.8610    0.7004 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7648    0.9515    1.8320 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.2019   -0.9864    0.8980 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5829    0.6749   -0.9721 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9608   -0.8901    0.0931 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0697   -0.3150    0.9280 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4647    0.0178    1.0489 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.6033    0.3493   -1.9100 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8877    0.2615   -1.1288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5825   -0.2652   -1.1894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7610    0.3943   -0.3446 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2296    1.2880   -0.2600 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7104   -0.8446   -1.2887 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2542    0.1000    0.3118 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4190    1.2068    0.4640 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8999   -0.9256   -0.5645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6879    1.3438   -0.1640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1099   -1.3124    0.7447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9582    1.0066    0.5227 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7089   -0.1774   -2.8674 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4137    1.3954   -2.1804 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5843    2.1528   -0.1334 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4424   -1.6494   -1.9673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4451    1.6310   -1.2900 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6625    2.0244    1.1379 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5255   -1.8030   -0.7081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2371   -1.5819   -0.0610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5537    2.3660   -0.5004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9275   -0.5827    1.4022 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2 20  2  0  0  0  0
  3 21  2  0  0  0  0
  4  9  1  0  0  0  0
  5  9  2  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 26  1  0  0  0  0
  7 13  1  0  0  0  0
  7 20  1  0  0  0  0
  7 29  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 31  1  0  0  0  0
  9 16  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 14  2  0  0  0  0
 11 15  1  0  0  0  0
 13 19  2  0  0  0  0
 14 17  1  0  0  0  0
 14 24  1  0  0  0  0
 15 18  2  0  0  0  0
 15 25  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 27  1  0  0  0  0
 18 28  1  0  0  0  0
 19 21  1  0  0  0  0
 19 30  1  0  0  0  0
M  CHG  2   4  -1   9   1
M  END
> <PUBCHEM_COMPOUND_CID>
3526599

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
31
28
33
32
23
8
11
27
34
13
21
14
22
29
7
12
30
24
10
25
9
26
1
18
20
16
17
19
15
3
4
6
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.57
10 0.2
11 -0.14
12 0.57
13 0.22
14 -0.15
15 -0.15
16 0.13
17 -0.15
18 -0.15
19 -0.14
2 -0.57
20 0.69
21 0.62
24 0.15
25 0.15
26 0.37
27 0.15
28 0.15
29 0.37
3 -0.57
30 0.15
31 0.37
4 -0.52
5 -0.52
6 -0.54
7 -0.54
8 -0.49
9 0.91

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 4 anion
1 5 acceptor
1 6 donor
1 7 donor
1 8 donor
6 11 14 15 16 17 18 rings
6 7 8 13 19 20 21 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
15

> <PUBCHEM_CONFORMER_ID>
0035CFC700000002

> <PUBCHEM_MMFF94_ENERGY>
56.1925

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.989

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18202560713709481552
10319926 262 18410019818543527711
10498660 4 11023838223349944791
10670039 82 12751245796068202922
12403259 118 18272373104993175269
12507557 5 17847062194537471977
12523318 42 18340491174749634763
12553582 1 15140677011803584189
12596602 18 18409445908192218304
12616971 3 16805611377724901575
12633257 1 17821736039244541509
12670546 177 10015865366581209519
12892183 10 18342457015408104534
13103583 49 18040434382187224809
13668630 136 13767933416215731497
13675066 3 18272095984738496783
13914758 101 17749098990559024343
14251764 30 13984670256352694361
14341114 176 18410864230478000900
14420673 8 18188210879928869834
14528608 73 11455886958060758202
14576447 43 12901541313708802204
15188451 53 18188207719128066075
15238133 3 18273217512954648860
15348495 7 18411136965364985192
15537594 2 16298382448727142554
16988056 13 11155373787513858931
17780758 139 18186799184265453441
17870717 6 8286201643790552305
1813 80 16081377327584333566
18222031 100 15719385174743457556
193927 3 14923942319392465860
200 152 14273732941400302996
20871999 31 9943807781354782085
21033648 29 18060427901832399653
21065198 48 18114470075137614781
21065199 12 18341899588434479199
21637258 2 15791720906885024432
221357 26 8574426504977597631
23198884 109 12103847864728380589
23402655 69 10880003462325985950
23559900 14 18196115277642132559
26918003 58 18411700976154313653
2767999 5 15339113537827331856
2838139 119 13902190391848454362
2871803 45 11314026872776313404
2916195 48 17704348866448795185
312425 54 18259980466344135338
314194 84 15864072083285928356
3472631 163 14333124195651018648
351380 180 18060702767002290597
351380 3 16153428345953185361
3737641 26 16879054257872452458
4259306 186 14129331880364535080
465052 167 15140973841240690921
474 4 15697999638928031367
5104073 3 18041857215201648969
543368 44 13326854435676809851
559249 180 17313101956689560747
573450 72 18040725796440724183
5924683 9 18341895255604229559
7970288 3 15719397252075553921

> <PUBCHEM_SHAPE_MULTIPOLES>
382.9
14.75
1.67
1.46
1.71
0.33
0.13
-1.05
-8.88
-1.77
-0.42
1.07
0.07
0.97

> <PUBCHEM_SHAPE_SELFOVERLAP>
821.299

> <PUBCHEM_SHAPE_VOLUME>
209.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$