65536 Marvin 12310715543D 49 50 0 0 1 0 999 V2000 -0.1167 -0.1933 1.0060 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.8958 1.5303 -0.5331 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4805 -4.3675 -0.2875 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1965 3.9998 1.6608 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4039 -1.0918 -1.8102 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8823 -2.2082 -0.1755 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3401 2.8531 1.6426 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9557 4.3352 1.2376 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5662 -6.0128 -1.5480 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2634 -0.1054 -0.4458 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2559 2.6438 0.4191 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7790 2.2354 -1.1300 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9408 0.3239 -0.5176 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5012 1.7650 -0.6356 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7547 1.0865 -0.5424 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7600 -1.3142 -0.2407 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0008 -2.2211 0.4428 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6122 -1.9241 0.8436 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1953 3.3623 0.6169 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4553 -3.5735 0.7902 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9683 3.4681 -0.2509 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0216 -1.5506 -0.7351 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2482 2.8325 0.3492 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4377 2.8015 -0.6477 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7979 2.3574 -0.0405 C 0 0 2 0 0 0 0 0 0 0 0 0 5.3759 3.2168 0.9802 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8710 -5.5338 -0.4665 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6343 -6.3607 0.4476 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4169 -0.0236 -1.4152 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4120 2.2158 -1.6290 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9208 2.6962 1.0765 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0585 -2.3931 0.1198 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3684 -2.3328 1.8265 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8213 -4.0666 1.5342 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4264 -3.5097 1.2834 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1471 4.5257 -0.4623 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7881 3.0009 -1.2203 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0466 1.8057 0.6622 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5158 3.3908 1.2485 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1721 2.1056 -1.4507 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5565 3.7856 -1.1095 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6589 1.3587 0.3845 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8766 -0.5946 -2.3106 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4071 1.5638 -1.8053 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6285 1.8233 -0.7389 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5785 -6.6456 -0.0201 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0763 -7.2645 0.6971 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8755 -5.8563 1.3835 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6993 2.0598 1.5163 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 18 1 0 0 0 0 2 15 2 0 0 0 0 3 20 1 0 0 0 0 3 27 1 0 0 0 0 4 19 2 0 0 0 0 5 22 1 0 0 0 0 5 43 1 0 0 0 0 6 22 2 0 0 0 0 7 26 1 0 0 0 0 7 49 1 0 0 0 0 8 26 2 0 0 0 0 9 27 2 0 0 0 0 10 13 1 0 0 0 0 10 15 1 0 0 0 0 10 16 1 0 0 0 0 14 11 1 0 0 0 0 11 19 1 0 0 0 0 11 31 1 0 0 0 0 25 12 1 0 0 0 0 12 44 1 0 0 0 0 12 45 1 0 0 0 0 13 14 1 0 0 0 0 13 29 1 0 0 0 0 14 15 1 0 0 0 0 14 30 1 0 0 0 0 16 17 2 0 0 0 0 16 22 1 0 0 0 0 17 18 1 0 0 0 0 17 20 1 0 0 0 0 18 32 1 0 0 0 0 18 33 1 0 0 0 0 19 21 1 0 0 0 0 20 34 1 0 0 0 0 20 35 1 0 0 0 0 21 23 1 0 0 0 0 21 36 1 0 0 0 0 21 37 1 0 0 0 0 23 24 1 0 0 0 0 23 38 1 0 0 0 0 23 39 1 0 0 0 0 24 25 1 0 0 0 0 24 40 1 0 0 0 0 24 41 1 0 0 0 0 25 26 1 0 0 0 0 25 42 1 0 0 0 0 27 28 1 0 0 0 0 28 46 1 0 0 0 0 28 47 1 0 0 0 0 28 48 1 0 0 0 0 M END > 14 11 5 25 12 5 13 29 6 > InChI=1S/C16H21N3O8S/c1-7(20)27-5-8-6-28-14-11(13(22)19(14)12(8)16(25)26)18-10(21)4-2-3-9(17)15(23)24/h9,11,14H,2-6,17H2,1H3,(H,18,21)(H,23,24)(H,25,26)/t9-,11-,14-/m1/s1 > HOKIDJSKDBPKTQ-GLXFQSAKSA-N > 1/1/N:28,23,24,21,20,18,27,17,25,19,14,16,15,13,26,22,12,11,10,9,4,2,7,8,5,6,3,1/E:(23,24)(25,26)/it:im/rA:49cSOOOOOOOONNNCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;s1s10;s11s13;d2s10s14;s10;d16;s1s17;d4s11;s3s17;s19;s5d6s16;s21;s23;s12s24;s7d8s25;s3d9;s27;s13;s14;s11;s18;s18;s20;s20;s21;s21;s23;s23;s24;s24;s25;s5;s12;s12;s28;s28;s28;s7;/rC:-.1167,-.1933,1.006;-3.8958,1.5303,-.5331;-2.4805,-4.3675,-.2875;-.1965,3.9998,1.6608;-4.4039,-1.0918,-1.8102;-4.8823,-2.2082,-.1755;6.3401,2.8531,1.6426;4.9557,4.3352,1.2376;-2.5662,-6.0128,-1.548;-2.2634,-.1054,-.4458;-1.2559,2.6438,.4191;5.779,2.2354,-1.13;-.9408,.3239,-.5176;-1.5012,1.765,-.6356;-2.7547,1.0865,-.5424;-2.76,-1.3142,-.2407;-2.0008,-2.2211,.4428;-.6122,-1.9241,.8436;-.1953,3.3623,.6169;-2.4553,-3.5735,.7902;.9683,3.4681,-.2509;-4.0216,-1.5506,-.7351;2.2482,2.8325,.3492;3.4377,2.8015,-.6477;4.7979,2.3574,-.0405;5.3759,3.2168,.9802;-2.871,-5.5338,-.4665;-3.6343,-6.3607,.4476;-.4169,-.0236,-1.4152;-1.412,2.2158,-1.629;-1.9208,2.6962,1.0765;.0585,-2.3931,.1198;-.3684,-2.3328,1.8265;-1.8213,-4.0666,1.5342;-3.4264,-3.5097,1.2834;1.1471,4.5257,-.4623;.7881,3.0009,-1.2203;2.0466,1.8057,.6622;2.5158,3.3908,1.2485;3.1721,2.1056,-1.4507;3.5565,3.7856,-1.1095;4.6589,1.3587,.3845;-3.8766,-.5946,-2.3106;5.4071,1.5638,-1.8053;6.6285,1.8233,-.7389;-4.5785,-6.6456,-.0201;-3.0763,-7.2645,.6971;-3.8755,-5.8563,1.3835;6.6993,2.0598,1.5163; > C16 H21 N3 O8 S > 415.4182 > S1C([H])([H])C(C([H])([H])OC(C([H])([H])[H])=O)=C(C(=O)O[H])N2C([C@]([H])([C@@]12[H])N([H])C(C([H])([H])C([H])([H])C([H])([H])[C@]([H])(C(=O)O[H])N([H])[H])=O)=O > 58980 $$$$