@<TRIPOS>COMMENTLIGANDBOX_ID = KSH2016-03698520-01 SOURCE = Kishida2016 SOURCE_ID = KS151-4442330 SUPPLIER = ChemDiv IDNUMBER = G680-0232 MOLECULAR_FORMULA = C18H22N3O3SCl MOLECULAR_WEIGHT = 395.910 MOLECULAR_CHARGE = 0 NUM_OF_DONOR = 0 NUM_OF_ACCEPTOR = 4 HOMO = -9.7974 LUMO = -1.2091 NUM_OF_CHIRAL_ATOMS = 0 LOGS = -5.3547 LOGP = 3.1932 NOTE = ChemDiv_G680-0232;@<TRIPOS>MOLECULEKSH2016-03698520-01 48 50 0 0 0 SMALL USER_CHARGES@<TRIPOS>ATOM1 C1 0.4808 1.5210 -0.2634 C.ar 1 LGD -0.8094 2 S1 -0.3812 3.0384 -0.5829 S.O2 1 LGD 2.5789 3 N1 1.1752 -0.6285 -0.2671 N.ar 1 LGD -0.1648 4 C2 0.1672 0.2591 -0.7129 C.ar 1 LGD 0.1277 5 N2 2.1219 0.0651 0.4510 N.ar 1 LGD -0.0813 6 C3 1.7588 1.3779 0.4576 C.ar 1 LGD 0.0045 7 C4 1.1433 -1.9997 -0.3033 C.2 1 LGD 0.3858 8 N3 -2.0315 2.8082 -0.1859 N.pl3 1 LGD -0.7979 9 C5 2.4454 -2.7770 -0.1988 C.ar 1 LGD -0.1192 10 O1 -0.3545 3.2731 -2.0547 O.2 1 LGD -0.8608 11 O2 0.1197 4.0819 0.3547 O.2 1 LGD -0.8608 12 O3 0.0356 -2.5968 -0.4025 O.2 1 LGD -0.3186 13 C6 2.3387 -4.2587 0.0360 C.ar 1 LGD -0.0733 14 C7 -0.9750 -0.1266 -1.6373 C.3 1 LGD -0.1762 15 C8 2.6087 2.4640 1.0817 C.3 1 LGD -0.1484 16 C9 3.4825 -5.0485 0.1311 C.ar 1 LGD -0.0832 17 Cl1 3.3288 -6.7378 0.4224 Cl 1 LGD -0.0089 18 C10 -2.4120 1.9832 0.9770 C.3 1 LGD 0.0073 19 C11 -3.0158 3.7163 -0.8125 C.3 1 LGD 0.0073 20 C12 3.7302 -2.2355 -0.3843 C.ar 1 LGD -0.0406 21 C13 4.9546 -3.0891 -0.2715 C.ar 1 LGD -0.1449 22 C14 4.8401 -4.4520 -0.0165 C.ar 1 LGD -0.0851 23 C15 -3.6046 1.0615 0.6630 C.3 1 LGD -0.1632 24 C16 -4.2608 4.0372 0.0387 C.3 1 LGD -0.1632 25 C17 -4.9585 1.7264 0.9583 C.3 1 LGD -0.1536 26 C18 -5.3012 2.9031 0.0307 C.3 1 LGD -0.1536 27 H1 1.3692 -4.7215 0.1505 H 1 LGD 0.1661 28 H2 -1.4226 0.7560 -2.0883 H 1 LGD 0.1160 29 H3 -1.7352 -0.6626 -1.0719 H 1 LGD 0.1160 30 H4 -0.5997 -0.7690 -2.4327 H 1 LGD 0.1160 31 H5 2.7595 3.2677 0.3622 H 1 LGD 0.1070 32 H6 3.5793 2.0584 1.3655 H 1 LGD 0.1070 33 H7 2.1114 2.8553 1.9681 H 1 LGD 0.1070 34 H8 -1.5705 1.3527 1.2582 H 1 LGD 0.0828 35 H9 -2.6345 2.6187 1.8343 H 1 LGD 0.0828 36 H10 -2.5120 4.6616 -1.0181 H 1 LGD 0.0828 37 H11 -3.3263 3.2971 -1.7697 H 1 LGD 0.0828 38 H12 3.8749 -1.2061 -0.6675 H 1 LGD 0.1556 39 H13 5.9316 -2.6461 -0.3979 H 1 LGD 0.1485 40 H14 5.7230 -5.0696 0.0620 H 1 LGD 0.1519 41 H15 -3.5707 0.7268 -0.3734 H 1 LGD 0.0886 42 H16 -3.5241 0.1792 1.2969 H 1 LGD 0.0886 43 H17 -3.9835 4.3071 1.0574 H 1 LGD 0.0886 44 H18 -4.7341 4.9132 -0.4038 H 1 LGD 0.0886 45 H19 -5.7406 0.9746 0.8547 H 1 LGD 0.0797 46 H20 -4.9714 2.0692 1.9928 H 1 LGD 0.0797 47 H21 -6.2569 3.3143 0.3548 H 1 LGD 0.0797 48 H22 -5.4343 2.5384 -0.9879 H 1 LGD 0.0797@<TRIPOS>BOND1 1 2 1 2 3 4 1 3 1 4 2 4 5 6 2 5 1 6 1 6 3 7 1 7 2 8 1 8 7 9 1 9 2 10 2 10 2 11 2 11 7 12 2 12 9 13 ar 13 4 14 1 14 6 15 1 15 13 16 ar 16 16 17 1 17 8 18 1 18 8 19 1 19 9 20 ar 20 20 21 ar 21 21 22 ar 22 18 23 1 23 19 24 1 24 23 25 1 25 24 26 1 26 3 5 1 27 25 26 1 28 16 22 ar 29 13 27 1 30 14 28 1 31 14 29 1 32 14 30 1 33 15 31 1 34 15 32 1 35 15 33 1 36 18 34 1 37 18 35 1 38 19 36 1 39 19 37 1 40 20 38 1 41 21 39 1 42 22 40 1 43 23 41 1 44 23 42 1 45 24 43 1 46 24 44 1 47 25 45 1 48 25 46 1 49 26 47 1 50 26 48 1