43421993
  -OEChem-05052411503D

 35 37  0     0  0  0  0  0  0999 V2000
    0.9322   -1.8964    0.0457 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1601    2.3851    0.4593 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7692    2.9050   -0.6837 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6963    0.5878   -0.1038 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8280   -2.4037    0.0974 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9610   -1.5116   -0.2730 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0571   -0.1817   -0.0648 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6015    0.0579   -0.0256 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9252    0.7545   -0.0573 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5306   -1.3195    0.0355 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0582   -0.1937    0.3807 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7247   -2.2173    0.1206 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3053    0.6474   -0.0731 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3061   -0.3026   -0.0404 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0299    2.0604   -0.1440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0414   -1.1998    0.0025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4571   -0.7473   -0.0199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6398   -1.4480    0.0286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5457    3.7638    0.4541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6720   -0.4814   -0.0297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0464    0.7412   -0.1093 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1147    1.1034   -1.0800 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9163    1.6310    0.6001 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0213    0.2621    0.1255 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0459   -0.3229    1.4708 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8283   -2.5888    1.1474 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6000   -3.0845   -0.5370 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7655   -2.0810   -0.0121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4015    0.7735   -0.1288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7500   -2.5210    0.0968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5090    3.8496    0.9636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6574    4.1193   -0.5743 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1942    4.3632    0.9925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7384   -0.6539   -0.0154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4006    1.7597   -0.1728 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 14  1  0  0  0  0
  2 15  1  0  0  0  0
  2 19  1  0  0  0  0
  3 15  2  0  0  0  0
  4 17  1  0  0  0  0
  4 21  1  0  0  0  0
  5 16  2  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 28  1  0  0  0  0
  7 14  1  0  0  0  0
  7 16  1  0  0  0  0
  7 29  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 13  1  0  0  0  0
  9 11  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 12  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 20  1  0  0  0  0
 18 30  1  0  0  0  0
 19 31  1  0  0  0  0
 19 32  1  0  0  0  0
 19 33  1  0  0  0  0
 20 21  2  0  0  0  0
 20 34  1  0  0  0  0
 21 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
43421993

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.08
10 -0.14
11 0.27
12 0.45
13 -0.09
14 0.1
15 0.81
16 0.71
17 0.05
18 -0.15
19 0.28
2 -0.43
20 -0.15
21 -0.01
28 0.36
29 0.37
3 -0.57
30 0.15
34 0.15
35 0.15
4 -0.28
5 -0.57
6 -0.9
7 -0.49
8 -0.18
9 0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.8

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

> <PUBCHEM_CONFORMER_ID>
0296912900000001

> <PUBCHEM_MMFF94_ENERGY>
39.835

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.729

> <PUBCHEM_SHAPE_FINGERPRINT>
10688039 33 18114183004013943109
10906281 52 18268169628599605138
10967382 1 18410856602621111042
11646440 116 18341619221939048539
116883 192 18269562645713488726
12166972 35 18059573633317026683
12236239 1 17846498140767016279
12293681 4 18260556623190233427
12403259 226 18336542828678303109
12507557 5 18412265051948205947
12516196 113 18413105069545670299
12553582 1 18338783559702338254
12788726 201 18336545997973907914
13004483 165 18338223861334474794
13134695 92 18272363213340743941
13140716 1 18193828478609099226
13862211 1 18410569574299698618
14170010 4 18410853291628619795
14341114 176 18410017650012382563
14464042 87 18202290178004138945
14866123 147 17546447773893121291
15042514 8 17977943484889464522
15081414 286 18341059552981964016
15099037 51 18409448094198884375
15196674 1 18410573976899217623
15238133 3 18334867094988772079
15352361 1 18411136926831585393
15442244 35 18411702088777527713
15885798 251 18410009914396266400
1601671 61 18410574002684839214
16087824 20 18193840341193752341
17980427 23 17275116024230075353
18335252 114 18339348688269562101
18785283 64 18043532934924954308
21029758 11 18410854356442951107
21267235 1 18411145714108150990
21279426 13 18265330595182404983
21285901 2 17987529125474958518
21421861 104 17970624082806345290
21478907 32 18265614269446251266
21641784 216 18042422265288700740
21709351 56 18410847794276547575
221357 26 18408315589017150821
221490 88 18191312778255646971
22289505 5 18336257977292945061
23402539 116 18201431463670216687
23557571 272 18271531875761057862
23558518 356 17975707095049068322
23559900 14 18339915030825075827
3004659 81 18187085040435990070
335352 9 18410292502180898807
34934 24 18340482365629058126
4214541 1 18409448098768164679
5104073 3 18410293631557221331
59755656 215 18338240371537284190
6443956 14 18408887360506402252
68521 5 18339082575430714428
7164475 11 18337394812587521244
7832392 63 18269268131021278190
9709674 26 18192152809687650475
9777508 108 17908698436921281672
9971528 1 18341887519634386552
9981440 41 17258488375918217593

> <PUBCHEM_SHAPE_MULTIPOLES>
402.58
10.89
3.23
0.64
6.92
2.96
0
-4.32
0.05
-0.82
-0.18
-0.08
0.09
-0.15

> <PUBCHEM_SHAPE_SELFOVERLAP>
857.839

> <PUBCHEM_SHAPE_VOLUME>
225

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$