42614123
  -OEChem-05082405313D

 48 48  0     1  0  0  0  0  0999 V2000
   -4.7736    2.5862   -0.6803 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.9724    0.9273    1.2430 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9201   -0.7130   -0.1009 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2893    3.2744   -1.2902 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5630    3.1173   -1.6598 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7007    0.9470    1.3469 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5149    1.1312    1.8871 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3643   -3.9735    0.3085 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4963   -2.4604   -1.3784 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6979   -4.0034   -0.5344 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7393   -2.2684   -1.6514 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4530    0.8699   -0.1586 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9647   -1.1277    0.7965 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1819    1.4256    0.2455 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5051    2.1466   -0.9171 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8927    2.6403   -0.4957 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7050    1.5206    0.1655 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7313    0.3464    0.8353 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0189    2.0339    0.7485 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1140   -1.9556    0.5569 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5277    0.7692    0.7121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7460    0.1197    0.0605 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2452   -2.6361    0.7115 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0501   -2.7952   -0.2889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0031    0.9874    0.1616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8974   -2.9098   -0.6237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3801    2.1694    1.0298 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5731    1.5019   -1.8016 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7868    3.4896    0.1902 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9499    0.7363   -0.5631 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2473   -0.0337    1.7442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5266    0.4818   -1.0943 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8339    2.7813    1.5273 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6568    2.4691   -0.0267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3668    3.8593   -0.5173 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6936    2.3642   -2.2610 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6065   -1.8129    1.5276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5482   -0.1261   -0.9893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1162   -3.5869    1.2416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9344   -2.0121    1.2885 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5310    1.2957    1.7135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2546    1.2006    1.2067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8617    0.4819   -0.2933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1821   -1.7605    0.6380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7884   -1.6020    0.4279 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9764   -4.5094   -0.2395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9946    3.0734   -0.4153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1324   -4.2090   -1.3895 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 25  1  0  0  0  0
  1 47  1  0  0  0  0
  2 17  1  0  0  0  0
  2 18  1  0  0  0  0
  3 18  1  0  0  0  0
  3 20  1  0  0  0  0
  4 15  1  0  0  0  0
  4 35  1  0  0  0  0
  5 16  1  0  0  0  0
  5 36  1  0  0  0  0
  6 19  1  0  0  0  0
  6 41  1  0  0  0  0
  7 21  2  0  0  0  0
  8 24  1  0  0  0  0
  8 46  1  0  0  0  0
  9 24  2  0  0  0  0
 10 26  1  0  0  0  0
 10 48  1  0  0  0  0
 11 26  2  0  0  0  0
 12 14  1  0  0  0  0
 12 21  1  0  0  0  0
 12 32  1  0  0  0  0
 13 22  1  0  0  0  0
 13 44  1  0  0  0  0
 13 45  1  0  0  0  0
 14 15  1  0  0  0  0
 14 18  1  0  0  0  0
 14 27  1  0  0  0  0
 15 16  1  0  0  0  0
 15 28  1  0  0  0  0
 16 17  1  0  0  0  0
 16 29  1  0  0  0  0
 17 19  1  0  0  0  0
 17 30  1  0  0  0  0
 18 31  1  0  0  0  0
 19 33  1  0  0  0  0
 19 34  1  0  0  0  0
 20 23  1  0  0  0  0
 20 24  1  0  0  0  0
 20 37  1  0  0  0  0
 21 22  1  0  0  0  0
 22 25  1  0  0  0  0
 22 38  1  0  0  0  0
 23 26  1  0  0  0  0
 23 39  1  0  0  0  0
 23 40  1  0  0  0  0
 25 42  1  0  0  0  0
 25 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
42614123

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
35
1 -0.41
10 -0.65
11 -0.57
12 -0.73
13 -0.99
14 0.3
15 0.28
16 0.28
17 0.28
18 0.56
19 0.28
2 -0.56
20 0.34
21 0.57
22 0.33
23 0.06
24 0.66
25 0.23
26 0.66
3 -0.56
32 0.37
35 0.4
36 0.4
4 -0.68
41 0.4
44 0.36
45 0.36
46 0.5
47 0.18
48 0.5
5 -0.68
6 -0.68
7 -0.57
8 -0.65
9 -0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
19
1 10 acceptor
1 11 acceptor
1 12 donor
1 13 cation
1 13 donor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 4 donor
1 5 acceptor
1 5 donor
1 6 acceptor
1 6 donor
1 7 acceptor
1 8 acceptor
1 9 acceptor
3 10 11 26 anion
3 8 9 24 anion
6 2 14 15 16 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
7

> <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>
2

> <PUBCHEM_CONFORMER_ID>
028A3D6B00000001

> <PUBCHEM_MMFF94_ENERGY>
48.0172

> <PUBCHEM_FEATURE_SELFOVERLAP>
96.612

> <PUBCHEM_SHAPE_FINGERPRINT>
104564 63 17690849277410350579
12422481 6 18267562690213904074
12553582 1 17834130645072980187
12788726 201 17548708829360777164
13140716 1 18267575983063656248
133893 2 18123499144518703865
13836976 161 18335979874066222853
16752209 62 17836368524918523978
17138139 8 17556263445665785215
17492 54 18192456094291694534
20645477 70 18339637816418960385
22182313 1 18045769109790067564
23419403 2 17680412369304720903
23558518 356 17829603216919507432
23559900 14 18194957453528403057
25147074 1 17682388506040444808
2748010 2 18047179753365129436
352729 6 18122075461375308705
59755656 215 18339077078068007660
6438718 38 17482851347180086103
6443956 14 18124878949986390041
7164475 11 17762052542281325028
81228 2 17044025351770884769
9709674 26 18334297544430226385

> <PUBCHEM_SHAPE_MULTIPOLES>
470.26
7.56
5.21
1.32
6.49
3.4
-0.07
-4.32
1.31
-2.8
-1.86
-0.26
-0.31
0.46

> <PUBCHEM_SHAPE_SELFOVERLAP>
939.037

> <PUBCHEM_SHAPE_VOLUME>
278

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$