@MOLECULE 1-{2-[(3-isopropyl[1,2,4]triazolo[4,3-a]pyridin-6-yl)sulfanyl]benzyl}-3-[3-(2-methyl-2-propanyl)-1-phenyl-1h-pyrazol-5-yl]urea 39 48 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 C -0.0307 2.7365 -0.8863 C.2 1 UNL1 0.0753 2 C 0.0928 1.6251 -0.0837 C.2 1 UNL1 -0.0635 3 C 1.3802 1.0256 -0.0377 C.3 1 UNL1 -0.0270 4 C 2.4926 1.5565 -0.7915 C.2 1 UNL1 -0.0131 5 C 2.1823 2.6841 -1.5402 C.2 1 UNL1 -0.0064 6 C 0.9905 3.2255 -1.5667 C.2 1 UNL1 -0.0265 7 C -1.0203 1.1263 0.7412 C.3 1 UNL1 0.3148 8 S 1.5034 -0.4137 1.0547 S.3 1 UNL1 0.3254 9 C 3.0753 -1.0250 0.8117 C.ar 1 UNL1 -0.0505 10 C 3.9352 -0.1843 0.0690 C.ar 1 UNL1 0.0979 11 C 4.9988 -2.5322 0.9132 C.ar 1 UNL1 -0.0184 12 C 3.7915 -2.1687 1.1720 C.ar 1 UNL1 0.0033 13 N 7.0835 -1.6982 -0.5627 N.ar 1 UNL1 -0.1502 14 C 5.9388 -1.8045 0.1608 C.ar 1 UNL1 0.2084 15 N 5.2678 -0.5627 -0.0827 N.ar 1 UNL1 -0.3354 16 C 5.9704 0.1653 -1.0550 C.ar 1 UNL1 0.2114 17 N 7.0999 -0.5491 -1.2821 N.ar 1 UNL1 -0.1841 18 C 5.0479 1.2380 -1.4421 C.ar 1 UNL1 -0.5222 19 C 3.7684 0.9634 -0.7494 C.ar 1 UNL1 0.0015 20 C 5.3153 2.2554 -2.2676 C.2 1 UNL1 0.5870 21 N -1.6422 1.9698 1.4752 N.2 1 UNL1 -0.4462 22 C -2.6909 1.6774 2.3821 C.1 1 UNL1 0.6563 23 N -3.9838 1.6669 1.7853 N.am 1 UNL1 -0.3862 24 O -2.5380 1.6061 3.5695 O.2 1 UNL1 -0.3582 25 C -4.4014 0.8950 0.8795 C.ar 1 UNL1 0.1859 26 C -5.7967 0.9762 0.2181 C.ar 1 UNL1 0.3820 27 C -5.6985 -0.1461 -0.7481 C.ar 1 UNL1 -0.1558 28 N -4.4801 -0.8094 -0.7111 N.ar 1 UNL1 -0.1493 29 N -3.6770 -0.1737 0.1801 N.ar 1 UNL1 -0.3239 30 C -6.9957 -1.4825 -2.5983 C.2 1 UNL1 -0.8146 31 C -6.6652 -2.5095 -3.3401 C.2 1 UNL1 0.5861 32 C -6.6972 -0.5201 -1.5907 C.3 1 UNL1 -0.0961 33 C -2.5370 -0.9116 0.5827 C.ar 1 UNL1 0.1828 34 C -2.5785 -2.2821 0.7698 C.ar 1 UNL1 -0.0090 35 C -1.5056 -3.0052 0.9926 C.ar 1 UNL1 0.0201 36 C -0.2953 -2.4876 1.0552 C.ar 1 UNL1 0.0130 37 C -0.0770 -1.1380 0.9198 C.ar 1 UNL1 -0.0011 38 C -1.2365 -0.3360 0.7268 C.ar 1 UNL1 -0.1602 39 C -7.9956 -0.4699 -2.2024 C.3 1 UNL1 0.4465 @BOND 1 31 30 2 2 30 39 1 3 30 32 1 4 20 18 2 5 39 32 1 6 32 27 1 7 6 5 2 8 6 1 1 9 5 4 1 10 18 16 ar 11 18 19 ar 12 17 16 ar 13 17 13 ar 14 16 15 ar 15 1 2 2 16 4 19 2 17 4 3 1 18 19 10 ar 19 27 28 ar 20 27 26 ar 21 28 29 ar 22 13 14 ar 23 2 3 1 24 2 7 1 25 15 10 ar 26 15 14 ar 27 3 8 1 28 10 9 ar 29 14 11 ar 30 29 33 1 31 29 25 ar 32 26 25 ar 33 33 38 ar 34 33 34 ar 35 38 7 1 36 38 37 ar 37 7 21 1 38 34 35 ar 39 9 8 1 40 9 12 ar 41 25 23 1 42 11 12 ar 43 37 8 1 44 37 36 ar 45 35 36 ar 46 21 22 2 47 23 22 am 48 22 24 2