59751652
-OEChem-10201916053D
47 51 0 1 0 0 0 0 0999 V2000
-2.1744 -0.3429 0.1910 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1356 1.5035 -0.7859 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7704 0.5798 -1.5664 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6730 2.6310 -1.3092 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6880 -1.2081 0.7234 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9145 -2.9086 1.8387 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8928 -2.8090 0.7905 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7773 0.6281 -0.5408 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4900 1.2304 -1.1046 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.5513 -0.7965 -0.0342 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3193 1.0356 -0.1407 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3184 -0.8631 0.8583 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2997 0.6043 0.2253 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1148 0.6623 -0.5450 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0290 1.4173 -0.0780 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4056 -0.1542 -0.2327 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9377 -2.2803 1.1399 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3812 1.3028 1.4523 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3241 -0.8528 -1.4598 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5905 -0.2122 0.5374 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1113 2.1050 1.1316 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0524 -0.0363 -1.7581 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2781 2.0490 1.8919 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1420 -0.7837 -2.2094 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5633 1.2337 2.2018 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6530 0.4864 1.7506 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4272 -1.5991 -1.8995 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6763 -0.9672 0.0705 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5940 -1.6550 -1.1390 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1896 1.2634 0.2519 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2580 0.7946 -2.0836 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4598 -1.4877 -0.8812 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4974 1.6207 0.7709 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4520 -0.3486 1.8180 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4245 0.0391 -2.2968 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8774 3.0375 -0.4498 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7773 -0.6081 1.4834 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7142 2.7119 1.4927 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1562 -0.0138 -2.3745 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3199 2.5985 2.8301 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0562 -1.3130 -3.1562 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6491 1.7628 3.1488 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5540 0.4564 2.3600 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3875 -2.1446 -2.8400 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5979 -1.0265 0.6458 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4418 -2.2365 -1.4901 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6839 -3.8422 2.0325 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 12 1 0 0 0 0
2 11 1 0 0 0 0
2 15 1 0 0 0 0
3 8 1 0 0 0 0
3 35 1 0 0 0 0
4 9 1 0 0 0 0
4 36 1 0 0 0 0
5 10 1 0 0 0 0
5 37 1 0 0 0 0
6 17 1 0 0 0 0
6 47 1 0 0 0 0
7 17 2 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 30 1 0 0 0 0
9 11 1 0 0 0 0
9 31 1 0 0 0 0
10 12 1 0 0 0 0
10 32 1 0 0 0 0
11 33 1 0 0 0 0
12 17 1 0 0 0 0
12 34 1 0 0 0 0
13 14 1 0 0 0 0
13 16 1 0 0 0 0
13 18 2 0 0 0 0
14 15 2 0 0 0 0
14 22 1 0 0 0 0
15 21 1 0 0 0 0
16 19 1 0 0 0 0
16 20 2 0 0 0 0
18 23 1 0 0 0 0
18 25 1 0 0 0 0
19 24 1 0 0 0 0
19 27 2 0 0 0 0
20 26 1 0 0 0 0
20 28 1 0 0 0 0
21 23 2 0 0 0 0
21 38 1 0 0 0 0
22 24 2 0 0 0 0
22 39 1 0 0 0 0
23 40 1 0 0 0 0
24 41 1 0 0 0 0
25 26 2 0 0 0 0
25 42 1 0 0 0 0
26 43 1 0 0 0 0
27 29 1 0 0 0 0
27 44 1 0 0 0 0
28 29 2 0 0 0 0
28 45 1 0 0 0 0
29 46 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
59751652
> <PUBCHEM_CONFORMER_RMSD>
0.8
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
34
2
25
19
36
24
27
35
15
43
7
17
42
13
21
40
29
31
26
37
14
39
6
41
30
38
10
20
4
3
23
9
33
11
32
12
28
18
22
16
8
5
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
36
1 -0.56
10 0.28
11 0.56
12 0.34
15 0.08
17 0.66
2 -0.36
21 -0.15
22 -0.15
23 -0.15
24 -0.15
25 -0.15
26 -0.15
27 -0.15
28 -0.15
29 -0.15
3 -0.68
35 0.4
36 0.4
37 0.4
38 0.15
39 0.15
4 -0.68
40 0.15
41 0.15
42 0.15
43 0.15
44 0.15
45 0.15
46 0.15
47 0.5
5 -0.68
6 -0.65
7 -0.57
8 0.28
9 0.28
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.2
> <PUBCHEM_PHARMACOPHORE_FEATURES>
16
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor
1 5 donor
1 6 acceptor
1 7 acceptor
3 6 7 17 anion
6 1 8 9 10 11 12 rings
6 13 14 15 18 21 23 rings
6 13 14 16 19 22 24 rings
6 13 16 18 20 25 26 rings
6 16 19 20 27 28 29 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
29
> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5
> <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>
1
> <PUBCHEM_CONFORMER_ID>
038FBCE400000001
> <PUBCHEM_MMFF94_ENERGY>
99.0289
> <PUBCHEM_FEATURE_SELFOVERLAP>
81.463
> <PUBCHEM_SHAPE_FINGERPRINT>
10076449 9 16916797241618184718
10369192 42 17903633330966855628
10928967 22 17460890732751150211
11045977 3 18342734113818363012
11578080 2 16300324272114155772
117089 54 17483409521816690774
11796584 16 18187364324652306362
11828532 37 18045221785550440843
12236239 1 16370722612789759365
12633257 1 17274830181018468542
13140716 1 17130396156862610200
13402501 40 18342460330806716103
13544653 18 17846501400557568708
13617811 41 17822004273523368773
13726171 33 17825984599614782693
13782708 43 18342177821370796751
13965767 371 14043812952393037659
14294032 229 17460305557217782261
14341114 328 14476965592420237154
14386348 63 18342458144594093447
15183329 4 16588021299617062967
15361156 5 18342455958852028781
17913733 40 17487605562887368352
19377110 9 14836129896582114767
20028762 73 16271918299231936502
20511986 3 16660639678707232420
20554085 129 18116418255877643797
20600515 1 18188197767061509805
20739085 24 17132120147734288184
21033648 29 18200580441232682433
21033650 10 17823424794637383904
21623969 137 17917988382815635852
21792961 116 18130797708032959774
2260408 40 12966011079483030030
23559900 14 18334577966322752740
3004659 81 17676211285698999758
3380486 145 17916579985445152917
4015057 19 17917132984107458425
44062 13 18114186380074593403
508706 21 18334852849004854519
5104073 3 17130140906792893594
57307002 85 18200323125794827526
574716 61 15574715832554202579
602551 16 18187078451475973648
6823239 73 18335702775529253400
9862886 166 18408327670543986870
> <PUBCHEM_SHAPE_MULTIPOLES>
555.72
12.97
2.56
2.06
4.54
0.13
-0.26
-5.28
-0.41
-0.71
-0.79
1.17
-0.49
4.12
> <PUBCHEM_SHAPE_SELFOVERLAP>
1260.695
> <PUBCHEM_SHAPE_VOLUME>
288.9
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$