8582
  -OEChem-06042102333D

 36 38  0     1  0  0  0  0  0999 V2000
    4.4788    1.6384    0.0586 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.0282   -0.7540    1.0574 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7177   -2.9072   -1.2308 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2863   -3.7233    0.4134 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5143    0.4713    0.6323 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6327    2.2672   -1.1678 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6495    0.8069   -0.6850 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5991    2.7005   -0.3864 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9555    2.6268    1.0824 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0762   -0.0833    0.1904 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7311    2.0129   -0.2815 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2921   -1.0559    0.4560 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1054    0.4963    0.1316 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2412   -1.9503   -0.8289 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1851   -1.2155    0.4329 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5516   -2.5719   -0.3878 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1462   -1.4822    0.4988 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0208   -0.5024   -0.2709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4293   -0.0651    0.2110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6968    1.2056   -0.1144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8197    1.2128   -0.0768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2301    1.5609   -0.1305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6226   -0.6885    0.3961 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4095   -1.2533   -1.6579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6955   -1.8740    1.1461 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1873   -2.8832   -1.2216 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7061   -1.8942    1.3460 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4419    0.0056   -1.0484 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8591   -1.0304   -0.7357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8239   -3.5487   -0.5078 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1431   -4.0687    0.7172 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3407    1.4974   -0.2062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0175   -2.0096    0.6674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3029   -1.5297    0.6025 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9890    3.0511   -1.6375 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4216    1.2931   -1.0452 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  1  9  2  0  0  0  0
  2 15  1  0  0  0  0
  2 17  1  0  0  0  0
  3 14  1  0  0  0  0
  3 30  1  0  0  0  0
  4 16  1  0  0  0  0
  4 31  1  0  0  0  0
  5 18  1  0  0  0  0
  6 35  1  0  0  0  0
  7 36  1  0  0  0  0
  8 22  2  0  0  0  0
 10 15  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 11 20  2  0  0  0  0
 11 21  1  0  0  0  0
 12 19  1  0  0  0  0
 12 23  1  0  0  0  0
 12 33  1  0  0  0  0
 13 22  1  0  0  0  0
 13 23  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 24  1  0  0  0  0
 15 25  1  0  0  0  0
 16 17  1  0  0  0  0
 16 26  1  0  0  0  0
 17 18  1  0  0  0  0
 17 27  1  0  0  0  0
 18 28  1  0  0  0  0
 18 29  1  0  0  0  0
 19 21  2  0  0  0  0
 20 32  1  0  0  0  0
 21 22  1  0  0  0  0
 23 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
8582

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
5
14
43
52
34
16
39
26
20
17
22
19
44
15
3
49
45
11
9
24
32
51
23
2
28
36
46
40
8
7
27
30
41
33
1
35
37
38
21
6
48
47
50
29
13
12
25
42
18
31
10
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 1.51
10 0.05
11 -0.57
12 -0.53
13 -0.66
14 0.28
15 0.54
16 0.28
17 0.28
18 0.28
19 -0.07
2 -0.56
20 0.04
21 0.14
22 0.87
23 0.44
3 -0.68
30 0.4
31 0.4
32 0.15
33 0.4
34 0.06
35 0.5
36 0.5
4 -0.68
5 -0.55
6 -0.77
7 -0.77
8 -0.57
9 -0.7

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
16
1 12 donor
1 13 donor
1 2 acceptor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 6 acceptor
1 7 acceptor
1 8 acceptor
1 9 acceptor
3 10 11 20 cation
4 1 6 7 9 anion
5 10 11 19 20 21 rings
5 2 14 15 16 17 rings
6 12 13 19 21 22 23 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <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>
3

> <PUBCHEM_CONFORMER_ID>
0000218600000005

> <PUBCHEM_MMFF94_ENERGY>
21.9678

> <PUBCHEM_FEATURE_SELFOVERLAP>
81.403

> <PUBCHEM_SHAPE_FINGERPRINT>
10090160 65 18261106400431620871
10498660 4 18412265017013772824
10871710 139 18124591135437490823
11578080 2 16516790465055350271
11796584 16 11023831643201383037
12173636 292 18267580389721304910
12403259 118 18335687317683271416
12788726 201 17248940174478208058
13583140 156 17242708932328919794
14123255 52 18412542141467784652
14341114 328 17240481442225205032
14528608 73 18413386527521846973
1454969 45 18340486794114958343
14787075 74 18271523199552787667
14790565 3 18340209682118372505
15196674 1 18408604734072280793
15961568 22 18041000609259248701
1813 80 13470687023278291354
19591789 44 18123470741889490577
21524375 3 18412548725816517610
22113638 7 18263081187966996012
22620623 9 16915653902889034822
23227448 37 18127126596661398916
23559900 14 18050562950459329395
245318 6 17387996393226871796
2838139 119 18412819209919131372
350125 39 18336827494736801142
43658 37 18413668019942086296
474 4 18113341920510032980
5104073 3 18189058603667588281
67856867 119 18263637385994022274
7808743 9 18194959875969085848
9709674 26 17980763740905319687
9981440 41 18333733545666489538

> <PUBCHEM_SHAPE_MULTIPOLES>
410.3
10.64
3.49
0.89
1.59
1.33
0.05
-8.97
-0.26
1.77
0.42
0.5
0.07
0.37

> <PUBCHEM_SHAPE_SELFOVERLAP>
870.535

> <PUBCHEM_SHAPE_VOLUME>
231.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
