11840027
  -OEChem-04242408243D

 31 33  0     0  0  0  0  0  0999 V2000
   -3.0214    1.4841   -0.3635 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7785    1.3062   -0.0768 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1373   -3.4694    0.1968 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2031   -1.1828    0.9903 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6340    3.5884   -0.2028 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5859    0.1561    0.0371 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9481   -1.0825    0.0598 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9710    0.2685    0.1232 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7196   -2.2370    0.1715 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7368   -0.8939    0.2352 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1105   -2.1436    0.2591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5041   -1.1742   -0.0322 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5699    1.5919    0.0935 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7983    2.6763   -0.0143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1300   -1.2886   -1.3932 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3294    2.5831   -0.1067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3683   -0.8205   -1.6121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1678   -0.1946   -0.6000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0694   -0.7834    0.2371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6674    0.1718    1.1089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1879    1.4443    0.8893 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8206   -0.8429    0.3045 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7218   -3.0382    0.3465 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6483    1.6835    0.1602 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2380    3.6675   -0.0369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5330   -1.6966   -2.2010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7900   -0.8915   -2.6110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3025   -1.8409    0.2409 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8303   -4.1470    0.2775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4113   -0.0626    1.8591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4665    2.3525    1.4049 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 21  1  0  0  0  0
  2  6  1  0  0  0  0
  2 16  1  0  0  0  0
  3  9  1  0  0  0  0
  3 29  1  0  0  0  0
  4 12  2  0  0  0  0
  5 16  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  2  0  0  0  0
  7 12  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  1  0  0  0  0
  9 11  1  0  0  0  0
 10 11  2  0  0  0  0
 10 22  1  0  0  0  0
 11 23  1  0  0  0  0
 12 15  1  0  0  0  0
 13 14  2  0  0  0  0
 13 24  1  0  0  0  0
 14 16  1  0  0  0  0
 14 25  1  0  0  0  0
 15 17  2  0  0  0  0
 15 26  1  0  0  0  0
 17 18  1  0  0  0  0
 17 27  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 28  1  0  0  0  0
 20 21  2  0  0  0  0
 20 30  1  0  0  0  0
 21 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11840027

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
22
30
44
36
16
49
28
2
41
3
32
38
4
46
26
31
20
6
25
8
50
33
40
7
48
39
34
43
5
37
21
27
29
15
19
23
24
47
35
42
18
13
9
17
12
14
11
10
45

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.08
10 -0.15
11 -0.15
12 0.47
13 -0.18
14 -0.14
15 -0.14
16 0.71
17 -0.11
18 -0.01
19 -0.15
2 -0.23
20 -0.15
21 -0.11
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.45
3 -0.53
30 0.15
31 0.15
4 -0.57
5 -0.57
6 0.08
7 0.09
8 0.03
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 3 donor
1 4 acceptor
1 5 acceptor
5 1 18 19 20 21 rings
6 2 6 8 13 14 16 rings
6 6 7 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
5

> <PUBCHEM_CONFORMER_ID>
00B4AA1B00000001

> <PUBCHEM_MMFF94_ENERGY>
72.7229

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.475

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 18040443200251020731
10382601 240 18261666047855794224
10906281 52 18339648945032587156
10967382 1 18410006676228354028
11045977 3 18113627789765711115
11640471 11 17846506949691829355
116883 192 17980762641103229758
12422481 6 18125129707789043008
12553582 1 18266449919784707822
12633257 1 18186236225727431379
13132413 78 18342172237285285364
13140716 1 18410567410078754256
13464514 151 18268153231058157996
13583140 156 16589403441076881570
14178342 30 18053644052807660586
14341114 176 18410304605562353587
14790565 3 18264214789045722620
15042514 8 17257084866885103170
15442244 35 18340764858138185748
1601671 61 18270965644194315206
18186145 218 18411976987995914590
18219364 16 18042105691659482741
18785283 64 18115598169730534220
19930381 70 18048877695734248369
20681677 76 18334287635808799221
20715895 44 17696479486395526657
20739085 24 18334297556946311092
21041028 32 18048311146244947822
21503847 285 18341899558369831314
22094290 62 18413102866248332165
22854114 111 18411419526994619671
23598291 2 18130775785301315807
238 59 17612822267167520372
25 1 18335698403352603670
2748010 2 17404570083800687878
350125 39 17615129214667246762
352729 6 17400066969320044494
474 4 18338230578372824441
49207404 50 18116447001560804531
602551 16 16009041608723027763
6287921 2 18188500188825032829
7097593 13 18411135793118747855
7832392 63 18342452664374118486
84936 182 17986382511146809216
9981440 41 17476903023517739776

> <PUBCHEM_SHAPE_MULTIPOLES>
412.54
7.97
3.45
1.01
5.69
1.18
0.2
1.24
-1.75
-2.96
0
0.97
-0.22
-0.64

> <PUBCHEM_SHAPE_SELFOVERLAP>
900.253

> <PUBCHEM_SHAPE_VOLUME>
224.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$