| 24889392 |
| -OEChem-10052115113D |
|
|
| 72 77 0 0 0 0 0 0 0999 V2000 |
| -3.9018 2.2209 -0.8508 S 0 0 0 0 0 0 0 0 0 0 0 0 |
| -13.5102 0.3484 0.8507 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| -7.5389 -1.5619 -0.7315 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| 10.1840 -1.5629 -0.2690 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| 5.9469 -0.9372 -0.4189 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| -10.7908 -0.4587 0.6156 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| -2.3590 0.1953 -0.3831 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| -1.1232 2.0438 -0.5051 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| 8.8242 -1.2773 -0.2841 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| 7.4917 0.6369 0.3587 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| 5.2417 1.1586 0.3554 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| -11.7078 -1.1135 1.5590 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -11.5404 0.0617 -0.5361 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -9.7468 -1.3840 0.1801 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -12.7952 -0.1332 1.9895 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -12.6310 1.0150 -0.0558 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 12.3205 -0.6261 0.3121 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -8.5356 -0.6228 -0.3349 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 10.8608 -0.4949 0.2253 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 12.8389 -0.4751 1.7851 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 13.0615 0.4626 -0.5403 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 12.9256 -1.9938 -0.1816 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -3.6099 -0.4016 -0.4421 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -4.5940 0.5681 -0.6945 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -6.2391 -1.1610 -0.6377 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -2.3274 1.5439 -0.5725 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -5.9220 0.1933 -0.7945 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -3.8964 -1.7430 -0.2836 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -1.0858 -0.2296 -0.1755 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 9.9782 0.5035 0.5426 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -0.3360 0.9331 -0.2559 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -5.2372 -2.1180 -0.3853 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 8.7258 -0.0379 0.2051 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 1.0850 0.9902 -0.1003 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 1.8717 -0.1018 -0.4670 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 1.6839 2.1387 0.4176 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 3.8560 1.1030 0.2021 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 3.2571 -0.0453 -0.3159 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 3.0694 2.1952 0.5687 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 6.2054 0.1673 0.0484 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -11.1648 -1.4494 2.4498 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -12.1706 -1.9916 1.0900 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -12.0023 -0.7630 -1.0948 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -10.8880 0.6111 -1.2219 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -10.1082 -2.1009 -0.5690 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -9.4027 -1.9969 1.0247 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -13.5133 -0.6371 2.6442 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -12.3782 0.7154 2.5454 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -12.2078 1.9026 0.4301 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -13.2285 1.3568 -0.9070 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -8.1753 0.0284 0.4732 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -8.7906 -0.0118 -1.2071 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 13.9297 -0.5629 1.8413 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 12.5600 0.5010 2.1989 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 12.4000 -1.2451 2.4302 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 14.1502 0.3658 -0.4623 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 12.7857 0.3793 -1.5980 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 12.7904 1.4710 -0.2065 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 14.0169 -2.0143 -0.0854 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 12.5180 -2.8286 0.4002 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 12.6743 -2.1696 -1.2339 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -6.6689 0.9480 -1.0164 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -3.1293 -2.4832 -0.0892 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -0.8331 -1.2652 0.0090 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 10.2082 1.4749 0.9554 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -5.5083 -3.1644 -0.2672 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 1.4380 -1.0067 -0.8856 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 1.0906 3.0005 0.7139 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 7.5693 1.5749 0.7430 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 3.7957 -0.9295 -0.6254 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 3.5229 3.0959 0.9747 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 5.6048 2.0277 0.7392 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 1 24 1 0 0 0 0 |
| 1 26 1 0 0 0 0 |
| 2 15 1 0 0 0 0 |
| 2 16 1 0 0 0 0 |
| 3 18 1 0 0 0 0 |
| 3 25 1 0 0 0 0 |
| 4 9 1 0 0 0 0 |
| 4 19 1 0 0 0 0 |
| 5 40 2 0 0 0 0 |
| 6 12 1 0 0 0 0 |
| 6 13 1 0 0 0 0 |
| 6 14 1 0 0 0 0 |
| 7 23 1 0 0 0 0 |
| 7 26 1 0 0 0 0 |
| 7 29 1 0 0 0 0 |
| 8 26 2 0 0 0 0 |
| 8 31 1 0 0 0 0 |
| 9 33 2 0 0 0 0 |
| 10 33 1 0 0 0 0 |
| 10 40 1 0 0 0 0 |
| 10 69 1 0 0 0 0 |
| 11 37 1 0 0 0 0 |
| 11 40 1 0 0 0 0 |
| 11 72 1 0 0 0 0 |
| 12 15 1 0 0 0 0 |
| 12 41 1 0 0 0 0 |
| 12 42 1 0 0 0 0 |
| 13 16 1 0 0 0 0 |
| 13 43 1 0 0 0 0 |
| 13 44 1 0 0 0 0 |
| 14 18 1 0 0 0 0 |
| 14 45 1 0 0 0 0 |
| 14 46 1 0 0 0 0 |
| 15 47 1 0 0 0 0 |
| 15 48 1 0 0 0 0 |
| 16 49 1 0 0 0 0 |
| 16 50 1 0 0 0 0 |
| 17 19 1 0 0 0 0 |
| 17 20 1 0 0 0 0 |
| 17 21 1 0 0 0 0 |
| 17 22 1 0 0 0 0 |
| 18 51 1 0 0 0 0 |
| 18 52 1 0 0 0 0 |
| 19 30 2 0 0 0 0 |
| 20 53 1 0 0 0 0 |
| 20 54 1 0 0 0 0 |
| 20 55 1 0 0 0 0 |
| 21 56 1 0 0 0 0 |
| 21 57 1 0 0 0 0 |
| 21 58 1 0 0 0 0 |
| 22 59 1 0 0 0 0 |
| 22 60 1 0 0 0 0 |
| 22 61 1 0 0 0 0 |
| 23 24 2 0 0 0 0 |
| 23 28 1 0 0 0 0 |
| 24 27 1 0 0 0 0 |
| 25 27 2 0 0 0 0 |
| 25 32 1 0 0 0 0 |
| 27 62 1 0 0 0 0 |
| 28 32 2 0 0 0 0 |
| 28 63 1 0 0 0 0 |
| 29 31 2 0 0 0 0 |
| 29 64 1 0 0 0 0 |
| 30 33 1 0 0 0 0 |
| 30 65 1 0 0 0 0 |
| 31 34 1 0 0 0 0 |
| 32 66 1 0 0 0 0 |
| 34 35 2 0 0 0 0 |
| 34 36 1 0 0 0 0 |
| 35 38 1 0 0 0 0 |
| 35 67 1 0 0 0 0 |
| 36 39 2 0 0 0 0 |
| 36 68 1 0 0 0 0 |
| 37 38 2 0 0 0 0 |
| 37 39 1 0 0 0 0 |
| 38 70 1 0 0 0 0 |
| 39 71 1 0 0 0 0 |
| M END |
| > <PUBCHEM_COMPOUND_CID> |
| 24889392 |
|
|
| > <PUBCHEM_CONFORMER_RMSD> |
| 1.2 |
|
|
| > <PUBCHEM_CONFORMER_DIVERSEORDER> |
| 1 |
| 31 |
| 4 |
| 27 |
| 24 |
| 32 |
| 5 |
| 10 |
| 15 |
| 13 |
| 11 |
| 26 |
| 17 |
| 23 |
| 30 |
| 14 |
| 3 |
| 20 |
| 9 |
| 25 |
| 29 |
| 18 |
| 21 |
| 19 |
| 22 |
| 8 |
| 12 |
| 34 |
| 6 |
| 2 |
| 16 |
| 7 |
| 33 |
| 28 |
|
|
| > <PUBCHEM_MMFF94_PARTIAL_CHARGES> |
| 48 |
| 1 -0.16 |
| 10 -0.49 |
| 11 -0.55 |
| 12 0.27 |
| 13 0.27 |
| 14 0.27 |
| 15 0.28 |
| 16 0.28 |
| 17 0.18 |
| 18 0.28 |
| 19 -0.04 |
| 2 -0.56 |
| 23 -0.02 |
| 24 0.1 |
| 25 0.08 |
| 26 0.24 |
| 27 -0.15 |
| 28 -0.15 |
| 29 -0.3 |
| 3 -0.36 |
| 30 -0.15 |
| 31 0.17 |
| 32 -0.15 |
| 33 0.35 |
| 34 0.05 |
| 35 -0.15 |
| 36 -0.15 |
| 37 0.12 |
| 38 -0.15 |
| 39 -0.15 |
| 4 -0.02 |
| 40 0.69 |
| 5 -0.57 |
| 6 -0.81 |
| 62 0.15 |
| 63 0.15 |
| 64 0.15 |
| 65 0.15 |
| 66 0.15 |
| 67 0.15 |
| 68 0.15 |
| 69 0.37 |
| 7 0.33 |
| 70 0.15 |
| 71 0.15 |
| 72 0.37 |
| 8 -0.57 |
| 9 -0.41 |
|
|
| > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> |
| 11.2 |
|
|
| > <PUBCHEM_PHARMACOPHORE_FEATURES> |
| 14 |
| 1 10 donor |
| 1 11 donor |
| 1 2 acceptor |
| 1 3 acceptor |
| 1 5 acceptor |
| 1 6 cation |
| 3 7 8 26 cation |
| 4 17 20 21 22 hydrophobe |
| 5 1 7 23 24 26 rings |
| 5 4 9 19 30 33 rings |
| 5 7 8 26 29 31 rings |
| 6 2 6 12 13 15 16 rings |
| 6 23 24 25 27 28 32 rings |
| 6 34 35 36 37 38 39 rings |
|
|
| > <PUBCHEM_HEAVY_ATOM_COUNT> |
| 40 |
|
|
| > <PUBCHEM_ATOM_DEF_STEREO_COUNT> |
| 0 |
|
|
| > <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> |
| 5 |
|
|
| > <PUBCHEM_CONFORMER_ID> |
| 017BC83000000001 |
|
|
| > <PUBCHEM_MMFF94_ENERGY> |
| 107.8924 |
|
|
| > <PUBCHEM_FEATURE_SELFOVERLAP> |
| 71.414 |
|
|
| > <PUBCHEM_SHAPE_FINGERPRINT> |
| 10580692 12 18272089370784389505 |
| 11061554 47 11167954550014426595 |
| 11476731 38 17458343035217506091 |
| 12498461 61 17917706959759212223 |
| 12664476 115 15841834448161748401 |
| 12741549 16 17418374705390664105 |
| 14251920 1 18410573980856483854 |
| 14251920 17 8574711299589377571 |
| 14344974 52 7853570206392004919 |
| 15061470 23 14117802414394444019 |
| 15065858 18 18340760465747742500 |
| 15145343 6 17917988387612400568 |
| 15219723 13 18409450294077143851 |
| 15247644 1 17530683208461077810 |
| 15274700 256 17632578245853351681 |
| 15343295 29 8790888476920995424 |
| 15510794 2 18343018875368253982 |
| 155225 1 9151175364072176678 |
| 16067689 302 18130790015419965862 |
| 16728433 110 18410853292051269068 |
| 20105231 36 17895195541659495043 |
| 20501277 279 18202002131332001459 |
| 20580484 106 17561363977301998843 |
| 21057603 192 18343018845267806617 |
| 21057603 43 16629977524882157079 |
| 232437 2 18411697687174449782 |
| 23569917 315 18119245319786350063 |
| 3092352 35 15791730801946368747 |
| 44389302 135 17775566442594509918 |
| 4874694 18 11024110962358271317 |
| 54039377 194 18412823595523774556 |
| 57828716 72 11527951137111979971 |
| 57828716 8 17561075957180817031 |
| 59521270 166 18114174212974985165 |
| 636775 8 17967814972146441067 |
| 6673363 416 11674868997597187503 |
| 67123 10 18409164412653137748 |
| 9663363 56 14979958073188522219 |
| 9980921 7 10447931668004137371 |
|
|
| > <PUBCHEM_SHAPE_MULTIPOLES> |
| 773.67 |
| 65.82 |
| 1.93 |
| 1.04 |
| 27.66 |
| 0.28 |
| 0.41 |
| -24.95 |
| 19.97 |
| -0.21 |
| -0.17 |
| -1.53 |
| -0.08 |
| 0.8 |
|
|
| > <PUBCHEM_SHAPE_SELFOVERLAP> |
| 1673.081 |
|
|
| > <PUBCHEM_SHAPE_VOLUME> |
| 431.5 |
|
|
| > <PUBCHEM_COORDINATE_TYPE> |
| 2 |
| 5 |
| 10 |
|
|
| $$$$ |
|
|
