@<TRIPOS>COMMENTLIGANDBOX_ID = HTS1610-04420123-01 SOURCE = Namiki1610 SOURCE_ID = NS-016079503-0000 MOLECULAR_FORMULA = C24H21N2O3Br MOLECULAR_WEIGHT = 465.347 MOLECULAR_CHARGE = 0 NUM_OF_DONOR = 1 NUM_OF_ACCEPTOR = 3 HOMO = -8.6618 LUMO = -0.5697 NUM_OF_CHIRAL_ATOMS = 0 LOGS = -7.1438 LOGP = 4.1284 NOTE =@<TRIPOS>MOLECULEHTS1610-04420123-01 51 54 0 0 0 SMALL USER_CHARGES@<TRIPOS>ATOM1 N1 1.7450 -7.0416 0.3219 N.am 1 LGD -0.3350 2 C1 -0.6644 -1.5934 0.0875 C.2 1 LGD 0.3558 3 C2 2.8783 -6.9438 -0.4018 C.2 1 LGD 0.3064 4 N2 -1.8268 -0.9060 -0.0697 N.am 1 LGD -0.3253 5 C3 -0.8652 -3.0694 0.3255 C.ar 1 LGD -0.1385 6 C4 1.2952 -6.1321 1.3857 C.3 1 LGD 0.0403 7 O1 0.4600 -1.0234 0.0527 O.2 1 LGD -0.3554 8 C5 0.2503 -3.8741 0.5883 C.ar 1 LGD -0.0335 9 O2 3.6907 -5.9816 -0.3343 O.2 1 LGD -0.3701 10 C6 0.0896 -5.3185 0.9529 C.ar 1 LGD -0.1114 11 O3 -2.8313 4.6828 -0.3644 O.3 1 LGD -0.1748 12 C7 -2.0211 0.4848 -0.1668 C.ar 1 LGD 0.0524 13 C8 -2.5541 3.3258 -0.2972 C.ar 1 LGD 0.0563 14 C9 -1.8681 5.6793 -0.3243 C.ar 1 LGD 0.0862 15 C10 0.0977 7.7852 -0.2439 C.ar 1 LGD -0.1963 16 C11 1.0062 -8.2798 0.0840 C.3 1 LGD -0.0276 17 Br1 1.3822 9.1476 -0.1867 Br 1 LGD 0.0538 18 C12 -3.0783 0.9598 -0.9436 C.ar 1 LGD -0.1258 19 C13 -1.1891 1.4384 0.6360 C.ar 1 LGD -0.1258 20 C14 -2.1612 6.8864 0.3131 C.ar 1 LGD -0.1600 21 C15 -3.3495 2.4290 -1.0111 C.ar 1 LGD -0.1415 22 C16 -1.4466 2.8062 0.5705 C.ar 1 LGD -0.1415 23 C17 -0.5349 5.4911 -0.9885 C.ar 1 LGD -0.1600 24 C18 -1.1415 7.9796 0.3640 C.ar 1 LGD -0.0770 25 C19 0.4185 6.5070 -0.9482 C.ar 1 LGD -0.0770 26 C20 3.0201 -8.1602 -1.2820 C.3 1 LGD -0.1835 27 C21 -2.2297 -3.7037 0.3297 C.ar 1 LGD -0.1109 28 C22 1.8873 -9.1130 -0.8613 C.3 1 LGD -0.1775 29 C23 -2.3792 -5.0541 0.6359 C.ar 1 LGD -0.1354 30 C24 -1.1867 -5.8811 0.9844 C.ar 1 LGD -0.1024 31 H1 -2.6793 -1.4453 -0.0979 H 1 LGD 0.2320 32 H2 2.1046 -5.4531 1.6559 H 1 LGD 0.1076 33 H3 1.0339 -6.7121 2.2712 H 1 LGD 0.1076 34 H4 1.2409 -3.4430 0.5823 H 1 LGD 0.1699 35 H5 0.8352 -8.8131 1.0199 H 1 LGD 0.0861 36 H6 0.0526 -8.0557 -0.3945 H 1 LGD 0.0861 37 H7 -3.7042 0.2724 -1.4944 H 1 LGD 0.1502 38 H8 -0.4046 1.0764 1.2836 H 1 LGD 0.1502 39 H9 -3.1246 7.0304 0.7802 H 1 LGD 0.1522 40 H10 -4.1639 2.7965 -1.6188 H 1 LGD 0.1495 41 H11 -0.8534 3.4886 1.1612 H 1 LGD 0.1495 42 H12 -0.3108 4.5696 -1.5055 H 1 LGD 0.1522 43 H13 -1.3700 8.9071 0.8692 H 1 LGD 0.1532 44 H14 1.3771 6.3688 -1.4267 H 1 LGD 0.1532 45 H15 2.9052 -7.8715 -2.3260 H 1 LGD 0.1206 46 H16 3.9911 -8.6291 -1.1234 H 1 LGD 0.1206 47 H17 -3.1132 -3.1291 0.0940 H 1 LGD 0.1273 48 H18 2.2964 -9.9698 -0.3266 H 1 LGD 0.0965 49 H19 1.3186 -9.4547 -1.7259 H 1 LGD 0.0965 50 H20 -3.3624 -5.5009 0.6381 H 1 LGD 0.1395 51 H21 -1.3212 -6.9122 1.2758 H 1 LGD 0.1345@<TRIPOS>BOND1 1 3 am 2 1 6 1 3 1 16 1 4 2 4 am 5 2 5 1 6 2 7 2 7 3 9 2 8 3 26 1 9 4 12 1 10 5 8 ar 11 5 27 ar 12 6 10 1 13 8 10 ar 14 10 30 ar 15 11 13 1 16 11 14 1 17 12 18 ar 18 12 19 ar 19 13 21 ar 20 13 22 ar 21 14 20 ar 22 14 23 ar 23 15 17 1 24 15 24 ar 25 15 25 ar 26 16 28 1 27 18 21 ar 28 19 22 ar 29 20 24 ar 30 23 25 ar 31 26 28 1 32 27 29 ar 33 29 30 ar 34 4 31 1 35 6 32 1 36 6 33 1 37 8 34 1 38 16 35 1 39 16 36 1 40 18 37 1 41 19 38 1 42 20 39 1 43 21 40 1 44 22 41 1 45 23 42 1 46 24 43 1 47 25 44 1 48 26 45 1 49 26 46 1 50 27 47 1 51 28 48 1 52 28 49 1 53 29 50 1 54 30 51 1