1550464
  -OEChem-05072400413D

 34 36  0     0  0  0  0  0  0999 V2000
   -5.1441    0.3112    0.1589 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5991    2.4158   -0.7209 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6310    0.0480   -1.2035 O   0  5  0  0  0  0  0  0  0  0  0  0
   -5.5223   -0.7261    1.1323 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3776    1.6816    0.6392 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8304   -1.3540   -0.2944 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6144    0.0486   -0.2383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3656   -1.1098    0.0722 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4277   -1.2718   -0.1715 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7815   -0.0492   -0.3569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7615   -1.0118    0.1908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2812    1.2710   -0.4212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4075    0.2109    0.0064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6988   -2.3322    0.2549 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6889   -2.4111    0.1336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6687    1.3502   -0.2992 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8647   -0.4290   -0.0533 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0471   -0.4928   -0.7927 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7099    0.5537    0.9261 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0717    0.4230   -0.5533 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7346    1.4696    1.1653 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9154    1.4041    0.4256 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3773    0.8147   -0.6373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3396   -1.9047    0.4208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2557   -3.2357    0.4944 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1814   -3.3690    0.2809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1572    2.3085   -0.4561 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1588   -2.2583   -0.6217 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1808   -1.2522   -1.5589 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8105    0.6152    1.5327 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2890    2.3874   -0.3316 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9911    0.3720   -1.1292 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6152    2.2306    1.9309 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7136    2.1165    0.6128 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  1  5  2  0  0  0  0
  1 13  1  0  0  0  0
  2 12  1  0  0  0  0
  2 31  1  0  0  0  0
  6  9  1  0  0  0  0
  6 17  1  0  0  0  0
  6 28  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 12  2  0  0  0  0
  8 11  2  0  0  0  0
  8 14  1  0  0  0  0
  9 10  2  0  0  0  0
  9 15  1  0  0  0  0
 10 23  1  0  0  0  0
 11 13  1  0  0  0  0
 11 24  1  0  0  0  0
 12 16  1  0  0  0  0
 13 16  2  0  0  0  0
 14 15  2  0  0  0  0
 14 25  1  0  0  0  0
 15 26  1  0  0  0  0
 16 27  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 29  1  0  0  0  0
 19 21  2  0  0  0  0
 19 30  1  0  0  0  0
 20 22  2  0  0  0  0
 20 32  1  0  0  0  0
 21 22  1  0  0  0  0
 21 33  1  0  0  0  0
 22 34  1  0  0  0  0
M  CHG  1   3  -1
M  END
> <PUBCHEM_COMPOUND_CID>
1550464

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
10
3
7
5
8
6
9
2
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 1.46
10 -0.15
11 -0.15
12 0.08
13 -0.01
14 -0.15
15 -0.15
16 -0.15
17 0.1
18 -0.15
19 -0.15
2 -0.53
20 -0.15
21 -0.15
22 -0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.4
29 0.15
3 -0.82
30 0.15
31 0.45
32 0.15
33 0.15
34 0.15
4 -0.82
5 -0.82
6 -0.6
9 0.1

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 2 donor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 cation
1 6 donor
4 1 3 4 5 anion
6 17 18 19 20 21 22 rings
6 7 8 11 12 13 16 rings
6 7 8 9 10 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
5

> <PUBCHEM_CONFORMER_ID>
0017A88000000001

> <PUBCHEM_MMFF94_ENERGY>
76.3772

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.84

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18188205507488901856
10411042 1 17689156029647007347
10670039 82 18115319869494272548
10906281 52 18188510007083360797
11595378 159 17458613494151598300
12011746 2 18411134744756116524
12035758 1 18115042891200497715
12236239 1 14261636127393355694
12390115 104 18199199403157315953
12403259 415 18261671459329750180
12730499 353 18272658939477969582
12969540 114 18337656568921158855
13140716 1 18118125998370296257
13402501 40 18413387653146306256
13533116 47 17677044638799873322
14251752 14 12751249068543067027
14528608 73 18131064939600202566
14787075 74 18272082799368265193
14790565 3 18409736170303179509
15183329 4 14979962462307443328
15196674 1 18336828576361606639
18769570 83 15357971202000349125
19784866 170 18335422361193108819
20645477 56 18410855473282407422
21033648 29 18340190943286823544
21236236 1 18270116941392906087
22079108 93 18413103978739930694
221357 26 17917434203407316864
22224240 67 18408609167306855083
23198884 109 16415484856395688906
23227448 37 18270114751032756278
23402539 116 18410851096515677735
23536379 177 15985108504666445486
23559900 14 18336839619440352606
2838139 119 18130782365328161288
2916195 48 18413670214395990171
3009799 131 18113609080946211525
34797466 226 16988567930638011493
34934 24 18335415743181619311
350125 39 18263643962121779994
3545911 37 18410294709962926190
3680242 22 18260548892402146128
474229 33 18334858311765132359
5104073 3 18189900816452055963
53794403 172 18193277614473064068
5486654 2 18409731767882066759
59682541 35 18335994159628506155
59755656 215 18412268303185942070

> <PUBCHEM_SHAPE_MULTIPOLES>
428.14
14.28
2.12
0.92
3.02
0.34
-0.06
-5.52
-1
-0.05
-0.11
0.09
-0.15
0.83

> <PUBCHEM_SHAPE_SELFOVERLAP>
934.802

> <PUBCHEM_SHAPE_VOLUME>
231.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$