@<TRIPOS>COMMENTLIGANDBOX_ID = HTS2204-00337739-02 SOURCE = Namiki2204 SOURCE_ID = NS-000784908-0000 MOLECULAR_FORMULA = C33H48N4O6 MOLECULAR_WEIGHT = 596.769 MOLECULAR_CHARGE = 0 NUM_OF_DONOR = 2 NUM_OF_ACCEPTOR = 6 NUM_OF_CHIRAL_ATOMS = 4 TPSA = 109.4400 HOMO = -11.5944 LUMO = -3.6402 mLOGS = -2.443 mLOGD = 1.670 mLOGPA = -4.297@<TRIPOS>MOLECULEHTS2204-00337739-02 92 97 0 0 0 SMALL MOPAC_AM1BCC@<TRIPOS>ATOM1 C1 1.9229 -4.6869 -0.1579 C.3 1 LGD -0.1043 2 C2 0.5139 -4.1025 -0.4670 C.3 1 LGD 0.1545 3 O1 0.6721 -2.8118 -1.1120 O.3 1 LGD -0.4312 4 C3 1.4019 -1.8086 -0.3659 C.3 1 LGD 0.1089 5 C4 2.8652 -2.2928 -0.1802 C.3 1 LGD 0.1020 6 C5 2.8672 -3.6672 0.5344 C.3 1 LGD -0.0912 7 C6 1.2784 -0.4398 -1.0958 C.3 1 LGD 0.1283 8 N1 3.5520 -2.4189 -1.4763 N.am 1 LGD -0.5969 9 O2 -2.5538 -3.2348 1.6483 O.3 1 LGD -0.3678 10 N2 -3.4095 0.0937 0.2289 N.am 1 LGD -0.4986 11 C7 -3.6205 0.6042 1.6097 C.3 1 LGD 0.0930 12 C8 -3.6515 2.1547 1.7015 C.3 1 LGD 0.1020 13 N3 -2.5261 2.8120 0.9956 N.4 1 LGD -0.6624 14 C9 -2.4541 2.3586 -0.4145 C.3 1 LGD 0.1192 15 C10 -2.3879 0.8133 -0.5733 C.3 1 LGD 0.0211 16 C11 -0.9900 0.2451 -0.2529 C.2 1 LGD 0.6235 17 N4 -0.1185 -0.0163 -1.2998 N.am 1 LGD -0.5659 18 O3 -0.6448 -0.0100 0.8886 O.2 1 LGD -0.6028 19 C12 -4.6752 -3.6530 2.6301 C.ar 1 LGD -0.1505 20 C13 -6.0620 -3.4615 2.7185 C.ar 1 LGD -0.0750 21 C14 -6.6993 -2.5609 1.8551 C.ar 1 LGD -0.1560 22 C15 -5.9471 -1.8422 0.9152 C.ar 1 LGD -0.0829 23 C16 -4.5529 -2.0197 0.8221 C.ar 1 LGD -0.2269 24 C17 -3.9111 -2.9580 1.6764 C.ar 1 LGD 0.1863 25 C18 -3.8165 -1.1835 -0.1798 C.2 1 LGD 0.7097 26 O4 -3.6156 -1.6056 -1.3067 O.2 1 LGD -0.5369 27 C19 -1.7722 -3.3300 0.4421 C.3 1 LGD 0.1580 28 C20 -0.4163 -3.9898 0.7807 C.3 1 LGD -0.1097 29 C21 4.3629 -1.4241 -2.0051 C.2 1 LGD 0.6619 30 C22 4.9937 -1.6711 -3.3911 C.3 1 LGD -0.1274 31 O5 4.5533 -0.4022 -1.3660 O.2 1 LGD -0.6126 32 C23 3.9000 -1.8257 -4.4860 C.3 1 LGD -0.1032 33 C24 3.2894 -0.4595 -4.8814 C.3 1 LGD 0.1380 34 O6 4.3601 0.4084 -5.3028 O.3 1 LGD -0.4215 35 C25 5.2996 0.7387 -4.2602 C.3 1 LGD 0.1380 36 C26 6.0081 -0.5637 -3.8064 C.3 1 LGD -0.1032 37 C27 -1.2276 2.6618 1.6873 C.3 1 LGD 0.0955 38 C28 -0.7337 3.9801 2.3237 C.3 1 LGD -0.0918 39 C29 0.7201 3.7591 2.8284 C.3 1 LGD -0.0746 40 C30 1.3808 5.0504 3.3651 C.3 1 LGD -0.0713 41 C31 1.3032 6.2037 2.3396 C.3 1 LGD -0.0797 42 C32 -0.1512 6.4547 1.8841 C.3 1 LGD -0.0713 43 C33 -0.8051 5.1705 1.3225 C.3 1 LGD -0.0746 44 H1 1.8261 -5.5832 0.4679 H 1 LGD 0.0557 45 H2 2.3808 -5.0160 -1.0994 H 1 LGD 0.0557 46 H3 0.0214 -4.7820 -1.1741 H 1 LGD 0.0830 47 H4 0.9750 -1.7045 0.6352 H 1 LGD 0.0667 48 H5 3.3991 -1.5774 0.4585 H 1 LGD 0.0880 49 H6 3.8877 -4.0693 0.5764 H 1 LGD 0.0599 50 H7 2.5447 -3.5278 1.5743 H 1 LGD 0.0599 51 H8 1.7622 -0.5073 -2.0765 H 1 LGD 0.0715 52 H9 1.8076 0.3265 -0.5151 H 1 LGD 0.0715 53 H10 3.4050 -3.2570 -2.0186 H 1 LGD 0.3197 54 H11 -2.8198 0.2185 2.2526 H 1 LGD 0.0951 55 H12 -4.5711 0.2279 2.0050 H 1 LGD 0.0951 56 H13 -4.5803 2.5051 1.2479 H 1 LGD 0.1021 57 H14 -3.6470 2.4621 2.7489 H 1 LGD 0.1021 58 H15 -3.3533 2.7133 -0.9213 H 1 LGD 0.1055 59 H16 -1.5895 2.8185 -0.8968 H 1 LGD 0.1055 60 H17 -2.5709 0.6045 -1.6347 H 1 LGD 0.1204 61 H18 -0.4459 0.1233 -2.2441 H 1 LGD 0.3242 62 H19 -4.1886 -4.3606 3.2953 H 1 LGD 0.1605 63 H20 -6.6422 -4.0156 3.4510 H 1 LGD 0.1522 64 H21 -7.7740 -2.4151 1.9175 H 1 LGD 0.1488 65 H22 -6.4478 -1.1363 0.2577 H 1 LGD 0.1388 66 H23 -2.3009 -3.9359 -0.3047 H 1 LGD 0.0471 67 H24 -1.5860 -2.3354 0.0300 H 1 LGD 0.0471 68 H25 0.0746 -3.4307 1.5863 H 1 LGD 0.0613 69 H26 -0.6022 -4.9967 1.1755 H 1 LGD 0.0613 70 H27 5.5370 -2.6220 -3.3174 H 1 LGD 0.0691 71 H28 4.3460 -2.2839 -5.3782 H 1 LGD 0.0594 72 H29 3.1065 -2.5055 -4.1510 H 1 LGD 0.0594 73 H30 2.5772 -0.5993 -5.7040 H 1 LGD 0.0504 74 H31 2.7549 -0.0176 -4.0314 H 1 LGD 0.0504 75 H32 6.0445 1.4480 -4.6416 H 1 LGD 0.0504 76 H33 4.7789 1.2086 -3.4163 H 1 LGD 0.0504 77 H34 6.6988 -0.3478 -2.9812 H 1 LGD 0.0594 78 H35 6.6230 -0.9349 -4.6365 H 1 LGD 0.0594 79 H36 -1.3014 1.8803 2.4458 H 1 LGD 0.1140 80 H37 -0.4823 2.3530 0.9531 H 1 LGD 0.1140 81 H38 -1.3735 4.2127 3.1849 H 1 LGD 0.0654 82 H39 0.7269 2.9928 3.6144 H 1 LGD 0.0411 83 H40 1.3328 3.3675 2.0050 H 1 LGD 0.0411 84 H41 0.8857 5.3541 4.2963 H 1 LGD 0.0563 85 H42 2.4312 4.8494 3.6126 H 1 LGD 0.0563 86 H43 1.7186 7.1195 2.7789 H 1 LGD 0.0563 87 H44 1.9218 5.9592 1.4660 H 1 LGD 0.0563 88 H45 -0.7402 6.8219 2.7348 H 1 LGD 0.0563 89 H46 -0.1687 7.2426 1.1203 H 1 LGD 0.0563 90 H47 -0.3073 4.8912 0.3846 H 1 LGD 0.0411 91 H48 -1.8510 5.3902 1.0741 H 1 LGD 0.0411 92 H49 -2.7228 3.8032 0.9774 H 1 LGD 0.4477@<TRIPOS>BOND1 21 22 ar 2 3 4 1 3 22 23 ar 4 4 5 1 5 23 24 ar 6 19 24 ar 7 9 24 1 8 5 6 1 9 23 25 1 10 10 25 am 11 5 8 1 12 25 26 2 13 10 15 1 14 9 27 1 15 11 12 1 16 27 28 1 17 2 28 1 18 7 17 1 19 12 13 1 20 8 29 am 21 13 14 1 22 29 30 1 23 14 15 1 24 29 31 2 25 30 32 1 26 15 16 1 27 4 7 1 28 16 17 am 29 30 36 1 30 32 33 1 31 33 34 1 32 34 35 1 33 35 36 1 34 16 18 2 35 13 37 1 36 37 38 1 37 1 2 1 38 38 39 1 39 1 6 1 40 19 20 ar 41 10 11 1 42 20 21 ar 43 2 3 1 44 38 43 1 45 39 40 1 46 40 41 1 47 41 42 1 48 42 43 1 49 1 44 1 50 1 45 1 51 2 46 1 52 4 47 1 53 5 48 1 54 6 49 1 55 6 50 1 56 7 51 1 57 7 52 1 58 8 53 1 59 11 54 1 60 11 55 1 61 12 56 1 62 12 57 1 63 14 58 1 64 14 59 1 65 15 60 1 66 17 61 1 67 19 62 1 68 20 63 1 69 21 64 1 70 22 65 1 71 27 66 1 72 27 67 1 73 28 68 1 74 28 69 1 75 30 70 1 76 32 71 1 77 32 72 1 78 33 73 1 79 33 74 1 80 35 75 1 81 35 76 1 82 36 77 1 83 36 78 1 84 37 79 1 85 37 80 1 86 38 81 1 87 39 82 1 88 39 83 1 89 40 84 1 90 40 85 1 91 41 86 1 92 41 87 1 93 42 88 1 94 42 89 1 95 43 90 1 96 43 91 1 97 13 92 1