155213341
  -OEChem-04242409063D

 32 34  0     0  0  0  0  0  0999 V2000
   -3.5013    0.0032    0.7127 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5403   -1.4233    1.1278 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2319    0.9719    1.5752 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6056   -0.9110    0.0367 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9696    0.4940    0.3493 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7975   -0.1475    0.4720 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2243    1.7843   -0.3731 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5037    0.0393   -0.8782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2625   -1.1647   -1.7370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5299   -1.0509   -0.9359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5681    1.6578   -0.1663 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2346    0.6260    0.0406 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6151    0.2311    0.0394 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5918    1.1102   -0.4283 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9795   -1.0318    0.5064 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9328    0.7265   -0.4291 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3205   -1.4155    0.5057 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2972   -0.5363    0.0378 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5519    0.0367   -0.4557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7011    0.9973   -1.3353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5330   -1.9058   -1.4374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3360   -1.0363   -2.8108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4460   -0.8448   -1.4786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6712   -1.7236   -0.1010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2588    2.4559   -0.4091 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3342    2.1000   -0.7976 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2432   -1.7403    0.8775 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6395    1.4579   -0.8060 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5987   -2.4005    0.8706 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5412   -0.4271   -0.3839 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3813    0.2633   -1.5137 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5766    0.9397    0.1636 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  5  1  0  0  0  0
  1  8  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 20  1  0  0  0  0
  9 10  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 26  1  0  0  0  0
 15 17  2  0  0  0  0
 15 27  1  0  0  0  0
 16 18  2  0  0  0  0
 16 28  1  0  0  0  0
 17 18  1  0  0  0  0
 17 29  1  0  0  0  0
 19 30  1  0  0  0  0
 19 31  1  0  0  0  0
 19 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
155213341

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 1.26
10 -0.2
11 0.04
12 0.46
13 0.05
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 0.08
19 0.28
2 -0.65
20 0.1
21 0.1
22 0.1
23 0.1
24 0.1
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.65
4 -0.36
5 0.58
6 -0.71
7 -0.57
8 -0.08
9 -0.2

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 7 acceptor
3 6 7 12 cation
5 5 6 7 11 12 rings
6 13 14 15 16 17 18 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>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_CONFORMER_ID>
09405E1D00000001

> <PUBCHEM_MMFF94_ENERGY>
72.8318

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.539

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 13470394562282016042
10366900 7 18410571786392109194
10447042 23 18113611275432036090
106641 1 16630234905450558002
10803635 8 16443062807159643979
10912923 1 18060425728536866864
11045977 3 16200422594195820939
11046707 91 18060415828995646637
11315181 36 17988643008300722145
12236239 1 18201719565338268829
12553582 1 18259702289817944257
12596602 18 16773795900863772274
12892183 10 14261363430928910509
13167823 11 18131068246925383047
13288520 33 17918273160521957453
13668630 136 18342457058184139655
13675066 3 14045743716101651360
13760787 5 18260838115199256021
13862211 1 18408318866082563082
14508225 48 18187357740510192301
14576447 43 18409441484296833446
15183329 4 18262222349711278189
15188451 53 16200140041635740223
15880784 105 17632292410403160138
17844677 252 16774080682701394536
17857418 61 18410570674037822450
18186145 218 16588025727543773825
18222031 100 18341040882980849880
18769570 83 12901540226417516790
18927931 339 18261967279386563175
19489759 90 16630808790353648761
19784866 240 18342453786067451759
200 152 18408600353305859117
20281389 69 10519983751620285486
20281475 54 18201155460128302619
20645477 56 14129054808072096701
20645477 70 17894623721548970899
20724930 69 11025796483454603093
20767249 13 18408039615202469058
21054139 6 18343013419737012454
21267235 1 18334587848952622059
22646028 1 18272369775923742845
23081809 10 18412831266050326856
23198884 109 15068614972970292631
23402539 116 18408323263411733861
23522609 53 18126596512083297368
23559900 14 18040997401308808128
23590187 198 17988926656214256551
270888 7 12541790979099294751
2871803 45 18040995116391117722
29717793 49 18412265021556251084
3009799 131 17749100093395181877
3286 77 17775279490938085656
351380 3 18273209824741448255
4015057 19 18187368791313039497
4325135 7 18341893004977478404
441001 317 13406794423931059135
465052 167 18130507530228621919
5283173 99 17458613476581469597
559249 180 18273494559967289759
57483677 103 11458690695964501127
57483677 66 18130786737657674774
57583515 80 17822007592994484834
59755656 520 9007057976393284277
602551 16 16702017621022490150
7495541 125 17131826595282712952
9709674 26 18263087630174826826

> <PUBCHEM_SHAPE_MULTIPOLES>
362.31
13.94
1.51
1.13
5.57
0.14
-0.03
-4.38
-2.69
-0.37
-0.03
-1.62
-0.19
-1.11

> <PUBCHEM_SHAPE_SELFOVERLAP>
760.366

> <PUBCHEM_SHAPE_VOLUME>
206.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
