11314994
  -OEChem-05072416573D

 36 35  0     1  0  0  0  0  0999 V2000
    3.9962    2.1067    0.8533 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0230   -2.0966   -0.8337 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8823    2.2526   -1.1173 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8542   -2.2499    1.1043 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3147   -1.6297   -0.5239 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3259    1.6002    0.5433 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5908   -0.3681    1.2260 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5944    0.3614   -1.2195 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7509   -0.2009   -0.6060 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7522    0.2124    0.5926 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6780    0.1641    0.3055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6766   -0.1373   -0.3288 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0559    0.0845   -0.0099 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0526   -0.0790    0.0065 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1363   -0.7595   -0.6974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1377    0.7523    0.7022 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2896    1.5771   -0.1814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2721   -1.5744    0.1731 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3962   -0.8729    0.1305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4023    0.8569   -0.1195 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7257    1.2315    0.5541 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7682   -0.4003    1.2428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7215   -1.2025   -0.5869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7735    0.4363   -1.2598 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0324   -0.1547    1.0611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0389    0.1624   -1.0642 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6746   -1.1959   -0.8166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6804    1.2059    0.8113 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4014   -0.3278   -1.6698 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7770   -1.7850   -0.8501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7873    1.7805    0.8570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3941    0.3144    1.6741 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1351    3.0717    0.7442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1719   -3.0591   -0.7162 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1460   -1.7202   -0.0110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1592    1.6877    0.0331 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 33  1  0  0  0  0
  2 18  1  0  0  0  0
  2 34  1  0  0  0  0
  3 17  2  0  0  0  0
  4 18  2  0  0  0  0
  5 19  1  0  0  0  0
  5 35  1  0  0  0  0
  6 20  1  0  0  0  0
  6 36  1  0  0  0  0
  7 19  2  0  0  0  0
  8 20  2  0  0  0  0
  9 11  1  0  0  0  0
  9 13  1  0  0  0  0
  9 27  1  0  0  0  0
 10 12  1  0  0  0  0
 10 14  1  0  0  0  0
 10 28  1  0  0  0  0
 11 12  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 13 25  1  0  0  0  0
 14 16  1  0  0  0  0
 14 18  1  0  0  0  0
 14 26  1  0  0  0  0
 15 19  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
 16 20  1  0  0  0  0
 16 31  1  0  0  0  0
 16 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11314994

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
13
11
5
15
16
17
9
6
3
12
2
8
14
10
7
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.65
10 -0.9
11 0.27
12 0.27
13 0.33
14 0.33
15 0.06
16 0.06
17 0.66
18 0.66
19 0.66
2 -0.65
20 0.66
27 0.36
28 0.36
3 -0.57
33 0.5
34 0.5
35 0.5
36 0.5
4 -0.57
5 -0.65
6 -0.65
7 -0.57
8 -0.57
9 -0.9

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11

> <PUBCHEM_PHARMACOPHORE_FEATURES>
16
1 1 acceptor
1 10 cation
1 10 donor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 8 acceptor
1 9 cation
1 9 donor
3 1 3 17 anion
3 2 4 18 anion
3 5 7 19 anion
3 6 8 20 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
00ACA73200000001

> <PUBCHEM_MMFF94_ENERGY>
16.6843

> <PUBCHEM_FEATURE_SELFOVERLAP>
81.438

> <PUBCHEM_SHAPE_FINGERPRINT>
10014705 185 18336264626487939797
10366900 7 11239992360688891758
11089746 13 18412822473814519493
11315181 36 17846501430442732163
11405975 8 18408044034697423592
12616971 3 18261396671532787997
12730499 353 8574708018899268172
13167823 11 18337953492953358786
14251718 22 8718824288678829730
14251732 16 8718818791115390143
14251758 9 17967531268176421893
15183329 4 18259981552781157919
15788980 27 18412266159321800386
18186145 218 17386001818755759048
19489759 90 17775284928878034377
20645477 56 17894628133049654223
21709351 56 18408882953595747782
2297311 6 11386371417895359651
23402539 116 18412541015896345903
23559900 14 18410291436765414536
26918003 58 18272652337748771050
3004659 81 18410573985547103184
4073 2 18188213212343531498
4214541 1 18410013247486040875
4325135 7 9007052465918088411
5104073 3 18337956795566588088
542803 24 15357417116105051662
559249 180 18410572877562111407
59755656 215 18262519182879583470
59755656 520 17385445423608591635
633830 44 17458626773673233672
67856867 119 18341610486049960080
9971528 1 18186518843308107692

> <PUBCHEM_SHAPE_MULTIPOLES>
354.67
16.52
2.03
0.98
0.1
0
0
0.06
0.05
-0.05
0
-0.01
-0.01
-0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
695.405

> <PUBCHEM_SHAPE_VOLUME>
210.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$