38103
  -OEChem-05052407433D

 43 45  0     1  0  0  0  0  0999 V2000
    0.4109   -1.2939    0.9573 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.3503    2.5613   -0.7717 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1468    2.0647    1.5674 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0766   -0.0757   -2.0592 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4210    0.4950   -0.2994 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2828    0.4886    0.3508 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6154    1.4166   -0.0490 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0539    2.4345   -0.3384 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2409    0.2660    1.3367 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5787    1.5477    0.7852 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8910    1.7236   -0.0310 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2549   -0.4146    0.0629 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9320   -2.2813    1.1616 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1599   -1.7062    0.4590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8998    1.6910    0.4212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9848    1.4828   -0.6266 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2324   -2.7482    0.2495 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3832    0.0571   -0.7537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4498    0.0663   -0.5540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0102   -0.3810    0.7753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3741   -0.7628   -1.6103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8295   -2.1933   -1.5798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4656   -1.8111    0.8030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3844   -2.6271   -0.2565 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6009    0.3610    2.3680 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4669    2.3360    1.5403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5220    1.0983   -1.0107 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7075   -3.2750    0.7595 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1435   -2.3931    2.2306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5769    1.7258   -1.6147 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1425   -2.3431   -0.2014 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8640   -3.5433   -0.4071 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5160   -3.1929    1.2092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8716    0.2376    1.0502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2555   -0.2741    1.5616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9638   -0.4053   -2.5512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4112    2.3130    0.6073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8357    2.2860   -0.9747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9819   -2.8387   -1.8364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5969   -2.3359   -2.3491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8783   -2.1896    1.7337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7325   -3.6520   -0.1668 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8046    0.2282   -2.6423 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 13  1  0  0  0  0
  2 11  2  0  0  0  0
  3 15  2  0  0  0  0
  4 18  1  0  0  0  0
  4 43  1  0  0  0  0
  5 18  2  0  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 10  1  0  0  0  0
  7 15  1  0  0  0  0
  7 27  1  0  0  0  0
  8 16  1  0  0  0  0
  8 37  1  0  0  0  0
  8 38  1  0  0  0  0
  9 10  1  0  0  0  0
  9 25  1  0  0  0  0
 10 11  1  0  0  0  0
 10 26  1  0  0  0  0
 12 14  2  0  0  0  0
 12 18  1  0  0  0  0
 13 14  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 14 17  1  0  0  0  0
 15 16  1  0  0  0  0
 16 19  1  0  0  0  0
 16 30  1  0  0  0  0
 17 31  1  0  0  0  0
 17 32  1  0  0  0  0
 17 33  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 23  1  0  0  0  0
 20 34  1  0  0  0  0
 20 35  1  0  0  0  0
 21 22  1  0  0  0  0
 21 36  1  0  0  0  0
 22 24  1  0  0  0  0
 22 39  1  0  0  0  0
 22 40  1  0  0  0  0
 23 24  2  0  0  0  0
 23 41  1  0  0  0  0
 24 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
38103

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.45
10 0.28
11 0.58
12 0.12
13 0.37
14 -0.28
15 0.57
16 0.47
17 0.14
18 0.71
19 -0.28
2 -0.57
20 0.28
21 -0.29
22 0.28
23 -0.29
24 -0.29
27 0.37
3 -0.57
36 0.15
37 0.36
38 0.36
4 -0.65
41 0.15
42 0.15
43 0.5
5 -0.57
6 -0.39
7 -0.65
8 -0.99
9 0.44

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 7 donor
1 8 cation
1 8 donor
3 4 5 18 anion
4 6 9 10 11 rings
6 1 6 9 12 13 14 rings
6 19 20 21 22 23 24 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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>
000094D700000001

> <PUBCHEM_MMFF94_ENERGY>
49.5458

> <PUBCHEM_FEATURE_SELFOVERLAP>
56.135

> <PUBCHEM_SHAPE_FINGERPRINT>
10616163 171 18412260636510893911
10928967 22 18058730337615991431
11552529 35 14691141760307593325
12553582 1 18341322388302010523
12596599 1 18200884950234753636
12670546 177 17313107487663121124
12788726 201 17701536208800871489
13224815 77 18187077352080436043
13631057 29 18341891934786855274
14251751 93 18342462534324963935
14576447 43 18410292532134873638
15537594 2 18412271635716540675
17349148 13 18187076278502149240
17909252 39 18342176729990246162
20291156 8 18341888628168465587
20775530 9 17843107354540113951
21033648 29 11963389695381689348
21054139 6 18335983147168750182
21634736 98 18411696629573401132
221357 26 18409727404623088019
221490 88 18408040723309312962
22393880 68 18409729539068574068
23379529 103 18055076454508514790
235170 7 16805035224973927727
23559900 14 18339910602355636705
23598288 3 18201152153515148677
2838139 119 16009043791257296558
2871803 45 18263352750316624043
312425 83 16878489134306961175
329604 57 18333732441844199490
3737641 26 18059026011517173102
4280585 95 17762055441849343958
469060 322 14780132864812045443
6786 2 15832517456282772648

> <PUBCHEM_SHAPE_MULTIPOLES>
459.34
10.88
3.18
1.42
0.73
0.37
0.31
4.44
2.93
-1.12
-0.19
-0.22
0.2
-1.11

> <PUBCHEM_SHAPE_SELFOVERLAP>
960.654

> <PUBCHEM_SHAPE_VOLUME>
261

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$