@<TRIPOS>COMMENTLIGANDBOX_ID = HTS1610-01902277-01 SOURCE = Namiki1610 SOURCE_ID = NS-012392127-0000 MOLECULAR_FORMULA = C22H28N6O2Cl MOLECULAR_WEIGHT = 443.959 MOLECULAR_CHARGE = 1 NUM_OF_DONOR = 1 NUM_OF_ACCEPTOR = 3 HOMO = -10.4304 LUMO = -4.4572 NUM_OF_CHIRAL_ATOMS = 0 LOGS = -6.7580 LOGP = 3.8728 NOTE =@<TRIPOS>MOLECULEHTS1610-01902277-01 59 62 0 0 0 SMALL USER_CHARGES@<TRIPOS>ATOM1 C1 0.5487 1.5993 0.3557 C.ar 1 LGD -0.2781 2 C2 0.7407 0.2278 0.4729 C.ar 1 LGD 0.1331 3 C3 -1.2649 0.5607 -0.1344 C.ar 1 LGD 0.0497 4 N1 2.8510 2.0908 1.0844 N.am 1 LGD -0.3073 5 N2 -0.7280 1.7498 -0.0263 N.ar 1 LGD 0.0434 6 N3 -0.4139 -0.4549 0.1601 N.ar 1 LGD -0.2135 7 N4 2.0008 -0.2546 0.8724 N.am 1 LGD -0.2571 8 C4 2.9249 0.6957 1.3914 C.2 1 LGD 0.3985 9 C5 1.6130 2.6078 0.6171 C.2 1 LGD 0.3929 10 N5 -2.5545 0.6415 -0.5209 N.ar 1 LGD -0.1499 11 C6 -1.6218 2.7143 -0.3270 C.ar 1 LGD -0.0429 12 C7 -2.7878 1.9934 -0.6584 C.ar 1 LGD -0.1125 13 C8 3.9868 2.9903 1.3855 C.3 1 LGD 0.0528 14 C9 5.2879 2.5529 0.7187 C.ar 1 LGD -0.0896 15 O1 3.8489 0.2805 2.1629 O.2 1 LGD -0.3331 16 O2 1.4607 3.8564 0.4393 O.2 1 LGD -0.3594 17 C10 6.5308 2.8071 1.3159 C.ar 1 LGD -0.0436 18 C11 2.3319 -1.6828 0.7839 C.3 1 LGD -0.0354 19 C12 -3.4803 -0.4737 -0.7629 C.3 1 LGD 0.0324 20 C13 -1.4146 4.2172 -0.3038 C.3 1 LGD -0.1328 21 C14 -4.5603 -0.5359 0.3297 C.3 1 LGD -0.2100 22 C15 -4.1108 2.5962 -1.0969 C.3 1 LGD -0.1380 23 N6 -6.8375 -1.5543 0.8266 N.4 1 LGD -0.0213 24 Cl1 6.6582 3.6459 2.8190 Cl 1 LGD -0.0168 25 C16 5.2675 1.8673 -0.6189 C.ar 1 LGD -0.1160 26 C17 -5.6423 -1.5420 -0.0944 C.3 1 LGD -0.1249 27 C18 7.8045 2.3718 0.6652 C.ar 1 LGD -0.1125 28 C19 -7.7121 -2.7377 0.5225 C.3 1 LGD -0.1733 29 C20 -7.6450 -0.2874 0.7203 C.3 1 LGD -0.1733 30 C21 6.4541 1.4556 -1.2249 C.ar 1 LGD -0.1269 31 C22 7.7670 1.7112 -0.5597 C.ar 1 LGD -0.1180 32 H1 4.1125 3.0064 2.4673 H 1 LGD 0.1285 33 H2 3.7746 4.0078 1.0593 H 1 LGD 0.1285 34 H3 3.3872 -1.8043 0.5373 H 1 LGD 0.0972 35 H4 1.7359 -2.1612 0.0063 H 1 LGD 0.0972 36 H5 2.1298 -2.1665 1.7397 H 1 LGD 0.0972 37 H6 -2.9257 -1.4126 -0.7819 H 1 LGD 0.1211 38 H7 -3.9483 -0.3334 -1.7377 H 1 LGD 0.1211 39 H8 -2.3511 4.7287 -0.5177 H 1 LGD 0.1087 40 H9 -0.6808 4.4997 -1.0574 H 1 LGD 0.1087 41 H10 -1.0738 4.5273 0.6831 H 1 LGD 0.1087 42 H11 -5.0051 0.4483 0.4588 H 1 LGD 0.1169 43 H12 -4.1154 -0.8426 1.2760 H 1 LGD 0.1169 44 H13 -4.6591 2.9399 -0.2209 H 1 LGD 0.0893 45 H14 -4.7110 1.8625 -1.6318 H 1 LGD 0.0893 46 H15 -3.9288 3.4395 -1.7610 H 1 LGD 0.0893 47 H16 -6.5001 -1.6468 1.7961 H 1 LGD 0.2508 48 H17 4.3304 1.6838 -1.1236 H 1 LGD 0.1354 49 H18 -5.2066 -2.5557 -0.0948 H 1 LGD 0.1430 50 H19 -6.0038 -1.2938 -1.1070 H 1 LGD 0.1430 51 H20 8.7530 2.5676 1.1440 H 1 LGD 0.1520 52 H21 -8.0682 -2.6499 -0.5182 H 1 LGD 0.1432 53 H22 -8.5642 -2.7305 1.2234 H 1 LGD 0.1432 54 H23 -7.1146 -3.6560 0.6507 H 1 LGD 0.1432 55 H24 -8.5172 -0.3729 1.3903 H 1 LGD 0.1432 56 H25 -7.9733 -0.1698 -0.3265 H 1 LGD 0.1432 57 H26 -7.0126 0.5632 1.0245 H 1 LGD 0.1432 58 H27 6.4254 0.9553 -2.1817 H 1 LGD 0.1379 59 H28 8.6849 1.3920 -1.0311 H 1 LGD 0.1435@<TRIPOS>BOND1 1 2 2 2 3 5 1 3 4 9 am 4 1 5 1 5 2 6 1 6 2 7 1 7 4 8 am 8 1 9 1 9 3 10 1 10 5 11 1 11 11 12 2 12 4 13 1 13 13 14 1 14 8 15 2 15 9 16 2 16 14 17 ar 17 7 18 1 18 10 19 1 19 11 20 1 20 19 21 1 21 12 22 1 22 23 26 1 23 17 24 1 24 14 25 ar 25 21 26 1 26 17 27 ar 27 23 28 1 28 23 29 1 29 25 30 ar 30 30 31 ar 31 3 6 2 32 7 8 am 33 10 12 1 34 27 31 ar 35 13 32 1 36 13 33 1 37 18 34 1 38 18 35 1 39 18 36 1 40 19 37 1 41 19 38 1 42 20 39 1 43 20 40 1 44 20 41 1 45 21 42 1 46 21 43 1 47 22 44 1 48 22 45 1 49 22 46 1 50 23 47 1 51 25 48 1 52 26 49 1 53 26 50 1 54 27 51 1 55 28 52 1 56 28 53 1 57 28 54 1 58 29 55 1 59 29 56 1 60 29 57 1 61 30 58 1 62 31 59 1