@<TRIPOS>COMMENTLIGANDBOX_ID = KSH2016-03149157-01 SOURCE = Kishida2016 SOURCE_ID = KS131-3534128 SUPPLIER = ChemDiv IDNUMBER = V027-3460 MOLECULAR_FORMULA = C29H35N4O2SCl MOLECULAR_WEIGHT = 539.143 MOLECULAR_CHARGE = 0 NUM_OF_DONOR = 1 NUM_OF_ACCEPTOR = 3 HOMO = -8.7194 LUMO = -0.4380 NUM_OF_CHIRAL_ATOMS = 1 LOGS = -8.3527 LOGP = 6.0845 NOTE = ChemDiv_V027-3460;@<TRIPOS>MOLECULEKSH2016-03149157-01 72 75 0 0 0 SMALL USER_CHARGES@<TRIPOS>ATOM1 N1 -1.2910 0.0188 -0.4284 N.ar 1 LGD -0.0616 2 C1 -0.7676 2.0703 0.2137 C.ar 1 LGD -0.0248 3 N2 -1.7768 1.2177 -0.0613 N.ar 1 LGD -0.0837 4 C2 0.7802 -6.2294 -0.2471 C.3 1 LGD -0.0008 5 C3 0.4747 1.2628 -0.0450 C.ar 1 LGD -0.2546 6 C4 0.0749 -0.0673 -0.2845 C.ar 1 LGD 0.1023 7 N3 0.9565 -1.2031 -0.2135 N.am 1 LGD -0.2659 8 C5 2.2705 -1.0618 0.1225 C.2 1 LGD 0.3054 9 C6 2.5458 -0.4149 1.4729 C.3 1 LGD -0.3025 10 S1 2.8597 1.3687 1.3206 S.3 1 LGD 0.0776 11 C7 1.9213 1.7468 -0.1955 C.3 1 LGD -0.0702 12 O1 3.1888 -1.4819 -0.6325 O.2 1 LGD -0.2195 13 C8 0.4477 -2.4687 0.3845 C.3 1 LGD -0.0467 14 C9 0.8636 -3.7364 -0.3485 C.2 1 LGD 0.2801 15 O2 1.5117 -3.7568 -1.4309 O.2 1 LGD -0.3436 16 N4 0.4949 -4.8857 0.2684 N.am 1 LGD -0.3892 17 C10 2.1856 -6.6730 0.1917 C.3 1 LGD -0.1844 18 C11 2.5246 -8.0499 -0.3942 C.3 1 LGD -0.2087 19 C12 2.9560 4.0971 -0.1497 C.ar 1 LGD -0.1084 20 C13 3.1797 5.4251 -0.7934 C.ar 1 LGD -0.0650 21 C14 2.1161 3.1514 -0.7559 C.ar 1 LGD -0.0427 22 C15 -1.5598 -1.9947 -1.9247 C.ar 1 LGD -0.0662 23 C16 -2.0693 -1.0372 -0.8687 C.ar 1 LGD 0.0290 24 C17 -1.0300 3.4198 0.8978 C.3 1 LGD 0.0309 25 C18 -2.3513 3.3893 1.7120 C.3 1 LGD -0.2027 26 C19 -1.2032 4.5633 -0.1249 C.3 1 LGD -0.2027 27 C20 0.0439 3.8237 1.9315 C.3 1 LGD -0.2027 28 C21 -2.2448 -3.2084 -2.1035 C.ar 1 LGD -0.0793 29 C22 -4.1298 -2.4225 -0.6399 C.ar 1 LGD -0.1374 30 C23 -0.5499 -1.5435 -2.9781 C.3 1 LGD -0.1704 31 C24 -3.3827 -1.1566 -0.3870 C.ar 1 LGD -0.1192 32 C25 -3.5445 -3.4373 -1.3916 C.ar 1 LGD -0.1304 33 C26 -1.7829 -4.2528 -3.1044 C.3 1 LGD -0.1702 34 Cl1 4.1683 6.5888 0.0009 Cl 1 LGD -0.0199 35 C27 1.7641 4.7040 -2.7085 C.ar 1 LGD -0.1265 36 C28 2.6095 5.7287 -2.0255 C.ar 1 LGD -0.1211 37 C29 1.5305 3.4698 -2.1007 C.ar 1 LGD -0.1131 38 H1 0.7111 -6.2294 -1.3357 H 1 LGD 0.0954 39 H2 0.0387 -6.9251 0.1466 H 1 LGD 0.0954 40 H3 1.6719 -0.5786 2.1040 H 1 LGD 0.1299 41 H4 3.4112 -0.9182 1.9044 H 1 LGD 0.1299 42 H5 2.3663 1.1277 -0.9728 H 1 LGD 0.1214 43 H6 -0.6345 -2.4984 0.4634 H 1 LGD 0.1079 44 H7 0.8364 -2.5860 1.3971 H 1 LGD 0.1079 45 H8 -0.0145 -4.8085 1.1370 H 1 LGD 0.2192 46 H9 2.2338 -6.7201 1.2794 H 1 LGD 0.0906 47 H10 2.9239 -5.9506 -0.1563 H 1 LGD 0.0906 48 H11 3.5272 -8.3432 -0.0853 H 1 LGD 0.0752 49 H12 2.4905 -8.0127 -1.4827 H 1 LGD 0.0752 50 H13 1.8140 -8.7954 -0.0392 H 1 LGD 0.0752 51 H14 3.4460 3.8977 0.7906 H 1 LGD 0.1569 52 H15 -2.5344 4.3438 2.2059 H 1 LGD 0.0791 53 H16 -2.3050 2.6114 2.4744 H 1 LGD 0.0791 54 H17 -3.2023 3.1851 1.0622 H 1 LGD 0.0791 55 H18 -1.4925 5.4897 0.3712 H 1 LGD 0.0791 56 H19 -1.9742 4.3032 -0.8505 H 1 LGD 0.0791 57 H20 -0.2762 4.7469 -0.6581 H 1 LGD 0.0791 58 H21 0.9726 4.0864 1.4453 H 1 LGD 0.0791 59 H22 0.2304 3.0033 2.6233 H 1 LGD 0.0791 60 H23 -0.2727 4.6974 2.5015 H 1 LGD 0.0791 61 H24 -5.0977 -2.5759 -0.1852 H 1 LGD 0.1394 62 H25 0.3856 -2.0834 -2.8777 H 1 LGD 0.0970 63 H26 -0.3569 -0.4755 -2.9016 H 1 LGD 0.0970 64 H27 -0.9547 -1.7259 -3.9724 H 1 LGD 0.0970 65 H28 -3.8098 -0.4320 0.2930 H 1 LGD 0.1586 66 H29 -4.0761 -4.3682 -1.5266 H 1 LGD 0.1349 67 H30 -2.2792 -5.2020 -2.9065 H 1 LGD 0.0892 68 H31 -0.7076 -4.4017 -3.0214 H 1 LGD 0.0892 69 H32 -2.0308 -3.9290 -4.1142 H 1 LGD 0.0892 70 H33 1.3329 4.9207 -3.6745 H 1 LGD 0.1422 71 H34 2.7817 6.6900 -2.4872 H 1 LGD 0.1481 72 H35 0.9197 2.7365 -2.6068 H 1 LGD 0.1444@<TRIPOS>BOND1 1 23 1 2 1 6 1 3 1 3 1 4 2 24 1 5 2 5 1 6 2 3 2 7 4 17 1 8 4 16 1 9 5 6 2 10 5 11 1 11 6 7 1 12 7 8 am 13 7 13 1 14 8 9 1 15 8 12 2 16 9 10 1 17 10 11 1 18 11 21 1 19 13 14 1 20 14 15 2 21 14 16 am 22 17 18 1 23 19 21 ar 24 19 20 ar 25 20 34 1 26 20 36 ar 27 21 37 ar 28 22 23 ar 29 22 28 ar 30 22 30 1 31 23 31 ar 32 24 25 1 33 24 26 1 34 24 27 1 35 28 32 ar 36 28 33 1 37 29 32 ar 38 29 31 ar 39 35 37 ar 40 35 36 ar 41 4 38 1 42 4 39 1 43 9 40 1 44 9 41 1 45 11 42 1 46 13 43 1 47 13 44 1 48 16 45 1 49 17 46 1 50 17 47 1 51 18 48 1 52 18 49 1 53 18 50 1 54 19 51 1 55 25 52 1 56 25 53 1 57 25 54 1 58 26 55 1 59 26 56 1 60 26 57 1 61 27 58 1 62 27 59 1 63 27 60 1 64 29 61 1 65 30 62 1 66 30 63 1 67 30 64 1 68 31 65 1 69 32 66 1 70 33 67 1 71 33 68 1 72 33 69 1 73 35 70 1 74 36 71 1 75 37 72 1