69868145
  -OEChem-04232409343D

 37 39  0     0  0  0  0  0  0999 V2000
   -4.0491    1.7285    0.3352 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4919   -0.6059   -0.4241 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4167    1.8016   -0.4928 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4262    0.6479   -0.7589 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8663    0.7291    1.6100 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5918    0.7413    0.1165 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6062    0.5613   -0.1460 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1606   -0.5978   -0.2232 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0877    1.7736   -0.2910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3947   -1.9296   -0.0937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9960    0.5441    0.0642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7044    1.7397    0.1314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6462    2.9552   -0.2193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0284    2.9464   -0.0106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8432   -2.6110   -1.2252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4808   -2.5306    1.1620 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0466    0.6105   -0.5485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3780   -3.8933   -1.1008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0154   -3.8128    1.2864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4642   -4.4942    0.1549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7083    2.9933    0.3933 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2272    0.7029    0.2801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5452   -0.3871    0.1781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1396    3.9125   -0.3275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5107    3.9172    0.0300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7830   -2.1566   -2.2113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1353   -2.0129    2.0537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7274   -4.4239   -1.9817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0825   -4.2808    2.2642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8806   -5.4926    0.2519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3562    3.5915    1.2406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6283    3.5323   -0.5568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7722    2.7960    0.5609 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8960    0.7063    1.9038 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5669    0.7722    2.3422 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0091    0.7282   -0.8078 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2201    0.7837    0.9114 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 21  1  0  0  0  0
  2  8  2  0  0  0  0
  2 17  1  0  0  0  0
  3  9  1  0  0  0  0
  3 17  2  0  0  0  0
  4 17  1  0  0  0  0
  4 22  2  0  0  0  0
  5 22  1  0  0  0  0
  5 34  1  0  0  0  0
  5 35  1  0  0  0  0
  6 22  1  0  0  0  0
  6 36  1  0  0  0  0
  6 37  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 11  1  0  0  0  0
  8 10  1  0  0  0  0
  9 13  1  0  0  0  0
 10 15  2  0  0  0  0
 10 16  1  0  0  0  0
 11 12  2  0  0  0  0
 11 23  1  0  0  0  0
 12 14  1  0  0  0  0
 13 14  2  0  0  0  0
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
 15 18  1  0  0  0  0
 15 26  1  0  0  0  0
 16 19  2  0  0  0  0
 16 27  1  0  0  0  0
 18 20  2  0  0  0  0
 18 28  1  0  0  0  0
 19 20  1  0  0  0  0
 19 29  1  0  0  0  0
 20 30  1  0  0  0  0
 21 31  1  0  0  0  0
 21 32  1  0  0  0  0
 21 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69868145

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 -0.36
11 -0.15
12 0.08
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 0.8
18 -0.15
19 -0.15
2 -0.62
20 -0.15
21 0.28
22 0.55
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.62
30 0.15
34 0.4
35 0.4
36 0.4
37 0.4
4 -0.63
5 -0.85
6 -0.85
8 0.31
9 0.31

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 2 acceptor
1 5 donor
1 6 donor
4 2 3 4 17 cation
4 4 5 6 22 cation
6 10 15 16 18 19 20 rings
6 2 3 7 8 9 17 rings
6 7 9 11 12 13 14 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>
042A1A7100000001

> <PUBCHEM_MMFF94_ENERGY>
86.0836

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.797

> <PUBCHEM_SHAPE_FINGERPRINT>
10074138 170 18266155375090374482
10319926 262 18270662278529063312
10411042 1 17762622089537082918
1100329 8 18193273220641411359
11265709 11 17905889536994005686
11578080 2 16984626336176707435
12293681 4 18195522825738033959
12363563 72 17904482158084841822
12553582 1 17690292924943719942
12788726 201 18046641262870520802
12839892 36 18191576467809513497
13004483 165 17909260626617628606
13052359 8 18409165545237340925
13083527 12 17685477772593500267
13134695 92 17258775344100038295
13140716 1 18050853521891397216
13757389 114 18336564771303027724
138480 1 17257374042326153645
13955234 65 17835810694761467681
14178342 30 18337095878774506682
14790565 3 18410864221936416077
14844126 61 18267010842840788730
14863182 85 18119552971743912189
14866123 147 18409441484397521722
15042514 8 18337396044773617046
15927050 60 18339361864522980694
16728300 4 17244681396228173400
1813 80 17550694517681151606
19591789 44 18194124010375758390
20567600 347 18190752929352554537
20645477 70 17904766579693921797
20832881 197 17684080666640109739
21041028 32 17904486555492919471
21452121 199 17546153564432706192
21524375 3 18268711606364857196
21796203 349 16972554360430337555
22224240 67 18341333310483394465
22956985 138 17537722092723019771
23366157 5 17468214240311320541
23419403 2 16838877067579500823
23558518 356 18045222897514037528
23559900 14 17328298053072249033
23598288 3 17970932147877579264
23728640 28 18408321107622936274
2748010 2 18194146064995770135
3091708 16 9197751758075500035
352729 6 18339935920791746636
43471831 8 18120939403902732093
54173680 148 18265898145156615228
58807428 26 18265888069068529952
59025328 239 16837950423874202494
59755656 520 18339357475055179380
6138700 20 17618233806335281726
6669772 16 18127131879571699270
6673363 416 16755510709089365622
7364860 26 17691970362584819597
81228 2 18266734864757142990
9981440 41 18264490581289726993

> <PUBCHEM_SHAPE_MULTIPOLES>
421.98
6.7
5.82
1.05
6.09
7.09
-0.15
-7.99
-1.46
-5.55
-0.19
0.25
0.73
-0.26

> <PUBCHEM_SHAPE_SELFOVERLAP>
930.906

> <PUBCHEM_SHAPE_VOLUME>
223.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$