KSH2016-01024062 79 82 0 0 0 0 0 0 0 0999 V2000 2.1296 3.5215 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4278 4.2634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7091 3.5215 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4278 5.7639 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0074 4.2634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3225 3.5047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0410 5.7471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5005 -2.4469 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0127 -4.1834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7650 -3.3067 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.6250 -2.0591 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8884 -4.5544 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8947 -5.6840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3784 -3.5090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6016 -4.9253 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9156 -2.9527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7650 1.3129 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7820 -0.1877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0801 -0.9295 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5005 -0.9464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0633 2.0716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9242 1.3466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9411 -0.1370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6766 -0.8957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3784 -0.1540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1126 2.0210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8483 4.2802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4500 3.5385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4669 2.0378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8145 1.2791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3616 1.3297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6429 2.0716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2392 -0.8621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1855 -4.4363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8713 -6.4090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1424 -6.5606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6261 -4.3858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5080 -5.9032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6206 4.2465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3225 6.4888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6206 5.7639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7023 2.9215 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3292 2.9047 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5253 6.0537 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3490 -5.9334 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4238 -2.9108 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0150 -2.3610 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5156 -2.9478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2959 -0.3824 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0905 -1.0499 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4490 2.5312 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6776 2.5312 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4386 1.6554 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6901 -1.4956 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8591 -0.4546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7046 2.1187 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3116 1.4550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4678 4.7442 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2391 4.7355 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0420 3.4408 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6489 4.1045 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9802 2.3486 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1951 0.8153 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4238 0.8238 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6429 2.6716 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0420 -1.4288 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7630 -1.1547 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6183 -0.3971 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0911 -5.0289 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5856 -4.4463 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4713 -6.4058 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9786 -6.9993 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3086 -6.6172 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0964 -7.1589 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1693 -4.1310 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0020 -6.2437 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1356 3.9387 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3156 7.0888 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1327 6.0765 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 26 1 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 6 39 2 0 0 0 0 7 40 1 0 0 0 0 8 20 1 0 0 0 0 8 10 1 0 0 0 0 8 16 1 0 0 0 0 9 13 2 0 0 0 0 9 14 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 2 0 0 0 0 13 36 1 0 0 0 0 14 37 2 0 0 0 0 15 34 1 0 0 0 0 15 35 1 0 0 0 0 16 34 1 0 0 0 0 17 21 1 0 0 0 0 17 18 1 0 0 0 0 17 29 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 21 31 1 0 0 0 0 22 23 2 0 0 0 0 22 32 1 0 0 0 0 23 24 1 0 0 0 0 23 33 1 0 0 0 0 24 25 2 0 0 0 0 25 31 1 0 0 0 0 26 30 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 31 32 2 0 0 0 0 36 38 2 0 0 0 0 37 38 1 0 0 0 0 39 41 1 0 0 0 0 40 41 2 0 0 0 0 3 42 1 0 0 0 0 6 43 1 0 0 0 0 7 44 1 0 0 0 0 13 45 1 0 0 0 0 14 46 1 0 0 0 0 16 47 1 0 0 0 0 16 48 1 0 0 0 0 20 49 1 0 0 0 0 20 50 1 0 0 0 0 21 51 1 0 0 0 0 21 52 1 0 0 0 0 22 53 1 0 0 0 0 24 54 1 0 0 0 0 25 55 1 0 0 0 0 26 56 1 0 0 0 0 26 57 1 0 0 0 0 27 58 1 0 0 0 0 27 59 1 0 0 0 0 28 60 1 0 0 0 0 28 61 1 0 0 0 0 29 62 1 0 0 0 0 30 63 1 0 0 0 0 30 64 1 0 0 0 0 32 65 1 0 0 0 0 33 66 1 0 0 0 0 33 67 1 0 0 0 0 33 68 1 0 0 0 0 34 69 1 0 0 0 0 34 70 1 0 0 0 0 35 71 1 0 0 0 0 35 72 1 0 0 0 0 35 73 1 0 0 0 0 36 74 1 0 0 0 0 37 75 1 0 0 0 0 38 76 1 0 0 0 0 39 77 1 0 0 0 0 40 78 1 0 0 0 0 41 79 1 0 0 0 0 M END >KSH2016-01024062-01 > Kishida2016 > KS122-1104968 > ChemDiv > V010-8033 > C31H38N4O5S > 578.733 > 0 > 1 > 5 > -8.7446 > -1.0608 > 0 > -6.9249 > 3.3763 > COCCN(S(c2ccccc2)(=O)=O)CC(N(C4CCN(C(Nc1ccccc1)=O)CC4)Cc3ccc(cc3)C)=O > 46108160 $$$$