10245190
-OEChem-03112022113D
55 54 0 1 0 0 0 0 0999 V2000
1.8922 0.5308 0.0961 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5512 1.6852 -1.8749 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2874 -3.4228 -0.1333 O 0 5 0 0 0 0 0 0 0 0 0 0
0.4781 -1.5549 1.1654 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7889 -0.2866 0.2405 N 0 3 0 0 0 0 0 0 0 0 0 0
3.5837 -1.1530 0.2339 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4796 -0.5510 -0.6335 C 0 0 1 0 0 0 0 0 0 0 0 0
5.9014 -0.9069 1.0968 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4607 1.0985 0.8148 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3316 -0.0970 -1.1826 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3968 -1.5537 -1.0359 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6786 1.2484 0.7633 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4385 1.7371 0.0129 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7802 0.8130 -0.2060 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3256 2.1401 0.9805 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0071 0.2946 0.5473 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8977 2.6582 0.2341 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4711 1.5868 -0.6573 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1310 -0.1844 -0.3759 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6493 -2.2366 0.1183 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3472 -0.7256 0.3766 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4611 -1.1201 -0.5814 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2591 -1.2742 1.2744 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8889 -2.1330 -0.1526 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8874 -0.1973 -1.5827 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7741 -0.2475 1.0770 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1502 -1.8846 0.6738 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5237 -1.0136 2.1180 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9701 1.7114 0.0586 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4074 1.5871 1.0694 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8616 0.9755 1.7214 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3352 0.3343 -1.1059 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7041 0.5992 -1.7433 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3831 -1.0756 -1.6685 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8449 -2.3270 -1.6725 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6277 -1.0471 -1.6324 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0547 2.0471 1.4140 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4057 0.4053 1.4098 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0929 0.9383 -0.6535 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7068 2.5924 -0.6191 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3991 0.0255 -0.8671 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0695 1.6583 -0.8419 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6903 2.9300 1.6481 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0579 1.2877 1.6156 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3928 1.0874 1.2002 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7063 -0.5343 1.2000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6751 2.9848 0.9332 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6338 3.5234 -0.3845 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7423 -0.9653 -1.0412 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4426 0.6500 -1.0166 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0559 -1.5963 0.9752 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7229 0.0352 1.0705 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7967 -0.2597 -1.1692 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3203 -1.5066 -0.0244 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1257 -1.8995 -1.2729 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 18 1 0 0 0 0
2 18 2 0 0 0 0
3 20 1 0 0 0 0
4 20 2 0 0 0 0
5 6 1 0 0 0 0
5 8 1 0 0 0 0
5 9 1 0 0 0 0
5 10 1 0 0 0 0
6 7 1 0 0 0 0
6 23 1 0 0 0 0
6 24 1 0 0 0 0
7 11 1 0 0 0 0
7 25 1 0 0 0 0
8 26 1 0 0 0 0
8 27 1 0 0 0 0
8 28 1 0 0 0 0
9 29 1 0 0 0 0
9 30 1 0 0 0 0
9 31 1 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
10 34 1 0 0 0 0
11 20 1 0 0 0 0
11 35 1 0 0 0 0
11 36 1 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 37 1 0 0 0 0
12 38 1 0 0 0 0
13 15 1 0 0 0 0
13 39 1 0 0 0 0
13 40 1 0 0 0 0
14 16 1 0 0 0 0
14 41 1 0 0 0 0
14 42 1 0 0 0 0
15 17 1 0 0 0 0
15 43 1 0 0 0 0
15 44 1 0 0 0 0
16 19 1 0 0 0 0
16 45 1 0 0 0 0
16 46 1 0 0 0 0
17 18 1 0 0 0 0
17 47 1 0 0 0 0
17 48 1 0 0 0 0
19 21 1 0 0 0 0
19 49 1 0 0 0 0
19 50 1 0 0 0 0
21 22 1 0 0 0 0
21 51 1 0 0 0 0
21 52 1 0 0 0 0
22 53 1 0 0 0 0
22 54 1 0 0 0 0
22 55 1 0 0 0 0
M CHG 2 3 -1 5 1
M END
> <PUBCHEM_COMPOUND_CID>
10245190
> <PUBCHEM_CONFORMER_RMSD>
1.4
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
17
38
25
9
37
5
6
35
36
16
19
21
39
22
10
14
26
23
31
13
11
7
40
32
2
27
18
34
20
24
29
12
30
3
33
15
4
28
8
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.43
10 0.5
11 -0.11
17 0.06
18 0.66
2 -0.57
20 0.91
3 -0.9
4 -0.9
5 -1.01
6 0.5
7 0.28
8 0.5
9 0.5
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
14
> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 2 acceptor
1 22 hydrophobe
1 3 acceptor
1 4 acceptor
1 5 cation
3 3 4 20 anion
> <PUBCHEM_HEAVY_ATOM_COUNT>
22
> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0
> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1
> <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>
009C544600000001
> <PUBCHEM_MMFF94_ENERGY>
35.669
> <PUBCHEM_FEATURE_SELFOVERLAP>
30.501
> <PUBCHEM_SHAPE_FINGERPRINT>
10316853 100 18412542149799432187
11578080 2 16413764203162662666
11646440 116 18202286909412356601
12596602 18 17060345102509444777
12623949 98 17345204306906102430
12838863 1 18335975402741965843
13402501 40 18335423491418445259
13464513 79 18342175557400292297
13836976 161 18333736840259391141
13862211 1 18409167679820340840
14787075 74 18202841046214686192
14863182 85 18271258126882094726
15183329 4 13262674816428963201
20028762 73 18273496766795042270
20645477 70 18335701667955406281
21197605 99 18271526498024640359
21304304 249 18408039598460722770
22956985 138 17830166910224992210
3004659 81 18259982695912456121
439807 62 18260268564904285763
463206 1 18269835471190567487
474229 33 18410855417742887352
484989 97 18190754218217952675
58260988 393 16128380337206344587
59682541 35 18131060559292704376
59682541 52 15430028846908269785
> <PUBCHEM_SHAPE_MULTIPOLES>
424.29
17.13
2.77
1.14
34.67
0.48
-0.2
6.74
0.14
-0.74
0.12
-0.9
-0.14
-0.56
> <PUBCHEM_SHAPE_SELFOVERLAP>
799.52
> <PUBCHEM_SHAPE_VOLUME>
264
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$