459
  -OEChem-05102406513D

 38 40  0     1  0  0  0  0  0999 V2000
    1.0750    3.4944   -1.8263 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7828    2.3819   -0.3523 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.2088   -2.4259   -0.4221 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.7296    0.4152    1.4964 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4725   -1.0406   -0.0163 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6133   -0.2343   -2.6361 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1206   -3.3155    0.9254 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7684   -2.0036   -0.4875 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6780   -3.0846   -1.6618 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0089    1.1351   -0.8397 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5589    0.8560    1.8259 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4602   -0.5450    1.2373 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9773   -1.0954   -1.0004 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2690   -1.8950    0.7954 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3215    2.0525    0.0697 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2644    1.4358    1.4840 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0627    0.9103    1.3003 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0545    2.3749   -0.4729 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1660    1.8815    0.1239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3702    0.2203    0.8963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0637    0.3555   -0.4137 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9115   -0.3545    1.1396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9004   -0.3456   -1.4467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2227   -1.1736    0.2820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9232    2.9696    0.1393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0074    2.1943    2.2338 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3669    1.4281    2.2191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8894    1.2454   -1.8416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7771    0.6890    2.8024 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7592   -1.0061    2.0073 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9789   -0.1274    1.0677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6710   -0.6304    2.2252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2480    3.6143   -2.0105 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4492    3.2132   -1.3505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9034   -2.4036    0.1892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4404   -1.9413    1.7938 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4425   -4.2418    0.9046 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4245   -2.6589   -0.8073 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 33  1  0  0  0  0
  2 19  1  0  0  0  0
  2 34  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  2  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5 22  1  0  0  0  0
  6 23  2  0  0  0  0
  7 37  1  0  0  0  0
  8 38  1  0  0  0  0
 10 15  1  0  0  0  0
 10 21  1  0  0  0  0
 10 28  1  0  0  0  0
 11 16  1  0  0  0  0
 11 20  1  0  0  0  0
 11 29  1  0  0  0  0
 12 20  1  0  0  0  0
 12 24  1  0  0  0  0
 12 32  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  2  0  0  0  0
 14 24  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 16  1  0  0  0  0
 15 18  1  0  0  0  0
 15 25  1  0  0  0  0
 16 26  1  0  0  0  0
 17 19  1  0  0  0  0
 17 22  1  0  0  0  0
 17 27  1  0  0  0  0
 18 19  2  0  0  0  0
 20 21  2  0  0  0  0
 21 23  1  0  0  0  0
 22 30  1  0  0  0  0
 22 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
459

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
14
45
30
63
58
8
54
37
60
39
62
49
34
19
5
42
26
52
9
12
15
64
17
38
43
20
61
33
22
18
35
36
51
11
29
21
40
50
41
28
44
56
25
46
1
3
57
6
4
59
47
27
48
16
2
31
10
55
53
24
23
7
13
32

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
33
1 -0.28
10 -0.87
11 -0.87
12 -0.55
13 -0.66
14 -0.85
15 0.51
16 0.65
17 0.42
18 -0.04
19 -0.04
2 -0.28
20 0.2
21 0.11
22 0.28
23 0.77
24 0.55
28 0.4
29 0.4
3 1.51
32 0.4
33 0.18
34 0.18
35 0.4
36 0.4
37 0.5
38 0.5
4 -0.56
5 -0.55
6 -0.57
7 -0.77
8 -0.77
9 -0.7

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
16
1 10 cation
1 10 donor
1 11 cation
1 11 donor
1 12 donor
1 13 donor
1 14 donor
1 4 acceptor
1 6 acceptor
1 7 acceptor
1 8 acceptor
1 9 acceptor
4 3 7 8 9 anion
6 10 11 15 16 20 21 rings
6 12 13 20 21 23 24 rings
6 4 15 16 17 18 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

> <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>
69

> <PUBCHEM_CONFORMER_ID>
000001CB0000000E

> <PUBCHEM_MMFF94_ENERGY>
33.4522

> <PUBCHEM_FEATURE_SELFOVERLAP>
81.492

> <PUBCHEM_SHAPE_FINGERPRINT>
12363563 72 18115017507505947498
12623949 98 17681009679793790299
12633257 1 15339113541974930939
13533116 47 18272089457132349491
13583140 156 16629375005579452360
13911987 19 17755324571024447732
14848160 33 18336252488156299242
14863182 85 18200029676670763544
15295992 7 11167954575224560381
15375462 189 17846498187816348065
15475509 84 10876114442306189206
15537594 2 17774443900882113007
15635459 17 17968374653576775337
15848702 151 18188208805780769665
17818456 19 18058181522716342153
17980427 26 17397885361809620957
1813 80 18338527339032698510
20291156 8 18129942278230758298
20645477 70 18188488093975704345
20775530 9 18057040212271714286
21421861 104 17846235361513646953
235170 7 17822002138133129999
23557571 272 17168416177428440349
23598288 3 17988090993460988137
26353 1 17822861866369497556
3060560 45 18118122700453189124
4280585 95 18188765042747994570
46194498 28 17750794539866812549
5262128 65 18040989657166301233
6669772 16 18121227738918258660
7097593 13 17132106957409239369
84936 31 18119243115180411997

> <PUBCHEM_SHAPE_MULTIPOLES>
445.34
8.36
3.79
1.86
5.72
1.07
-0.46
6.18
-0.51
-5.39
-1.52
0.7
-0.19
0.26

> <PUBCHEM_SHAPE_SELFOVERLAP>
917.012

> <PUBCHEM_SHAPE_VOLUME>
257.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$