@<TRIPOS>COMMENTLIGANDBOX_ID = KSH2016-03149157-02 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>MOLECULEKSH2016-03149157-02 72 75 0 0 0 SMALL USER_CHARGES@<TRIPOS>ATOM1 N1 3.6015 1.8350 3.0707 N.ar 1 LGD -0.0616 2 C1 3.6535 0.3347 1.4559 C.ar 1 LGD -0.0248 3 N2 4.1589 0.6789 2.6577 N.ar 1 LGD -0.0837 4 C2 0.0690 6.1466 6.2919 C.3 1 LGD -0.0008 5 C3 2.6721 1.4122 1.1293 C.ar 1 LGD -0.2546 6 C4 2.5739 2.2554 2.2525 C.ar 1 LGD 0.1023 7 N3 1.5103 3.1956 2.4718 N.am 1 LGD -0.2659 8 C5 0.4981 3.3346 1.5736 C.2 1 LGD 0.3054 9 C6 -0.3236 2.0828 1.3187 C.3 1 LGD -0.3025 10 S1 0.2382 1.1573 -0.1367 S.3 1 LGD 0.0776 11 C7 2.0108 1.5837 -0.2413 C.3 1 LGD -0.0702 12 O1 0.2260 4.4517 1.0562 O.2 1 LGD -0.2195 13 C8 0.9731 3.3465 3.8523 C.3 1 LGD -0.0467 14 C9 0.7825 4.7793 4.3245 C.2 1 LGD 0.2801 15 O2 0.9622 5.8021 3.6078 O.2 1 LGD -0.3436 16 N4 0.3637 4.8828 5.6090 N.am 1 LGD -0.3892 17 C10 -1.4026 6.5255 6.0630 C.3 1 LGD -0.1844 18 C11 -1.7371 7.8484 6.7649 C.3 1 LGD -0.2087 19 C12 3.3643 3.7317 -0.5362 C.ar 1 LGD -0.1084 20 C13 3.5505 4.9921 -1.1055 C.ar 1 LGD -0.0650 21 C14 2.2540 2.9511 -0.8895 C.ar 1 LGD -0.0427 22 C15 4.0360 3.9184 4.2814 C.ar 1 LGD -0.0662 23 C16 3.9610 2.5048 4.2284 C.ar 1 LGD 0.0290 24 C17 3.9949 -0.9669 0.7265 C.3 1 LGD 0.0309 25 C18 4.7718 -1.9516 1.6356 C.3 1 LGD -0.2027 26 C19 4.8934 -0.7148 -0.5030 C.3 1 LGD -0.2027 27 C20 2.7356 -1.7424 0.2742 C.3 1 LGD -0.2027 28 C21 4.2310 4.5299 5.5369 C.ar 1 LGD -0.0793 29 C22 4.5545 2.3557 6.5695 C.ar 1 LGD -0.1374 30 C23 4.1579 4.7707 3.0162 C.3 1 LGD -0.1704 31 C24 4.3112 1.7303 5.3498 C.ar 1 LGD -0.1192 32 C25 4.4726 3.7429 6.6688 C.ar 1 LGD -0.1304 33 C26 4.2307 6.0414 5.7045 C.3 1 LGD -0.1702 34 Cl1 4.8916 5.9532 -0.6156 Cl 1 LGD -0.0199 35 C27 1.5891 4.6917 -2.4635 C.ar 1 LGD -0.1265 36 C28 2.6654 5.4832 -2.0639 C.ar 1 LGD -0.1211 37 C29 1.3894 3.4354 -1.8856 C.ar 1 LGD -0.1131 38 H1 0.7218 6.9353 5.9152 H 1 LGD 0.0954 39 H2 0.2541 6.0243 7.3596 H 1 LGD 0.0954 40 H3 -0.2348 1.4457 2.1988 H 1 LGD 0.1299 41 H4 -1.3603 2.3942 1.1938 H 1 LGD 0.1299 42 H5 2.4526 0.8659 -0.9250 H 1 LGD 0.1214 43 H6 1.5874 2.8533 4.5991 H 1 LGD 0.1079 44 H7 -0.0186 2.8980 3.9222 H 1 LGD 0.1079 45 H8 0.2345 4.0251 6.1258 H 1 LGD 0.2192 46 H9 -2.0492 5.7379 6.4498 H 1 LGD 0.0906 47 H10 -1.5896 6.6319 4.9941 H 1 LGD 0.0906 48 H11 -2.7798 8.1066 6.5832 H 1 LGD 0.0752 49 H12 -1.1057 8.6485 6.3795 H 1 LGD 0.0752 50 H13 -1.5803 7.7548 7.8390 H 1 LGD 0.0752 51 H14 4.0836 3.3692 0.1799 H 1 LGD 0.1569 52 H15 5.0017 -2.8766 1.1066 H 1 LGD 0.0791 53 H16 4.1789 -2.1982 2.5166 H 1 LGD 0.0791 54 H17 5.7108 -1.5074 1.9652 H 1 LGD 0.0791 55 H18 5.1386 -1.6526 -1.0014 H 1 LGD 0.0791 56 H19 5.8204 -0.2320 -0.1944 H 1 LGD 0.0791 57 H20 4.3962 -0.0663 -1.2209 H 1 LGD 0.0791 58 H21 2.1956 -1.2060 -0.5007 H 1 LGD 0.0791 59 H22 2.0652 -1.8910 1.1204 H 1 LGD 0.0791 60 H23 3.0042 -2.7175 -0.1318 H 1 LGD 0.0791 61 H24 4.7815 1.7637 7.4443 H 1 LGD 0.1394 62 H25 3.2053 5.1978 2.7249 H 1 LGD 0.0970 63 H26 4.5561 4.1737 2.2010 H 1 LGD 0.0970 64 H27 4.8669 5.5815 3.1716 H 1 LGD 0.0970 65 H28 4.3311 0.6492 5.3099 H 1 LGD 0.1586 66 H29 4.6403 4.2107 7.6283 H 1 LGD 0.1349 67 H30 4.0361 6.3054 6.7433 H 1 LGD 0.0892 68 H31 3.4504 6.4869 5.0888 H 1 LGD 0.0892 69 H32 5.2009 6.4426 5.4144 H 1 LGD 0.0892 70 H33 0.9064 5.0515 -3.2195 H 1 LGD 0.1422 71 H34 2.8154 6.4592 -2.5023 H 1 LGD 0.1481 72 H35 0.5507 2.8464 -2.2239 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