@MOLECULE 50300690 72 77 1 SMALL USER_CHARGES @ATOM 1 S1 0.9021 0.3588 -1.2901 S.3 1 noname -0.1630 2 C1 -0.1849 0.3516 0.0868 C.2 1 noname 0.0377 3 C2 1.9422 1.5943 -0.5857 C.2 1 noname 0.0430 4 N1 -1.3238 -0.2395 0.4454 N.2 1 noname -0.1997 5 N2 0.2816 1.2180 0.9882 N.3 1 noname 0.0434 6 C3 1.4211 1.9214 0.7050 C.2 1 noname -0.0342 7 C4 3.0590 2.2331 -1.1369 C.2 1 noname 0.0250 8 C5 -1.5858 0.2822 1.6679 C.2 1 noname 0.0371 9 C6 -0.5724 1.2038 2.0108 C.2 1 noname -0.0508 10 C7 2.0470 2.9021 1.5322 C.2 1 noname -0.0185 11 C8 3.6327 3.2759 -0.3355 C.2 1 noname 0.0177 12 C9 -2.7182 -0.0418 2.4611 C.2 1 noname -0.0277 13 C10 3.1665 3.5767 0.9856 C.2 1 noname -0.0079 14 O1 4.6685 4.0215 -0.8355 O.3 1 noname -0.2725 15 C11 -3.9557 -0.3718 1.8077 C.2 1 noname -0.0230 16 C12 -2.5929 -0.0170 3.8925 C.2 1 noname -0.0230 17 C13 4.1592 4.9978 -1.7630 C.3 1 noname 0.0661 18 C14 -5.1040 -0.6380 2.5982 C.2 1 noname -0.0252 19 C15 -3.7261 -0.2782 4.6838 C.2 1 noname -0.0252 20 C16 5.1803 6.0766 -2.1389 C.3 1 noname 0.0225 21 C17 -4.9758 -0.5648 4.0196 C.2 1 noname -0.0093 22 N3 4.5060 7.2853 -2.6474 N.3 1 noname -0.2964 23 N4 -6.1499 -0.7483 4.6843 N.3 1 noname -0.1237 24 C18 5.4825 7.9655 -3.5639 C.3 1 noname 0.0220 25 C19 3.8128 8.0651 -1.5507 C.3 1 noname 0.0220 26 C20 -6.4064 -0.2267 5.9908 C.2 1 noname 0.1272 27 C21 5.5438 9.5118 -3.4235 C.3 1 noname 0.0595 28 C22 4.6635 9.2524 -1.0390 C.3 1 noname 0.0595 29 O2 -5.5508 0.4472 6.6041 O.2 1 noname -0.2530 30 N5 -7.6734 -0.5076 6.5593 N.3 1 noname -0.0876 31 O3 5.1905 10.0793 -2.1189 O.3 1 noname -0.3786 32 C23 -7.8930 -0.4782 7.9165 C.2 1 noname 0.0993 33 N6 -9.0644 -0.8422 8.4584 N.2 1 noname -0.1407 34 C24 -7.0132 -0.1909 8.9795 C.2 1 noname 0.0701 35 O4 -8.9858 -0.8013 9.7501 O.3 1 noname -0.3212 36 C25 -7.7403 -0.4213 10.1421 C.2 1 noname 0.0995 37 C26 -7.2609 -0.2825 11.5141 C.3 1 noname 0.0762 38 C27 -7.3743 -1.6285 12.2326 C.3 1 noname -0.0540 39 C28 -8.1076 0.7599 12.2473 C.3 1 noname -0.0540 40 C29 -5.7984 0.1667 11.5003 C.3 1 noname -0.0540 41 H1 3.4504 1.9418 -2.1117 H 1 noname 0.0665 42 H2 -0.4669 1.8042 2.9144 H 1 noname 0.0819 43 H3 1.6862 3.1258 2.5361 H 1 noname 0.0644 44 H4 3.6729 4.3326 1.5859 H 1 noname 0.0650 45 H5 -4.0228 -0.4199 0.7208 H 1 noname 0.0630 46 H6 -1.6407 0.1994 4.3768 H 1 noname 0.0630 47 H7 3.9433 4.4320 -2.6693 H 1 noname 0.0585 48 H8 3.3517 5.4950 -1.2255 H 1 noname 0.0585 49 H9 -6.0546 -0.8908 2.1285 H 1 noname 0.0639 50 H10 -3.6393 -0.2594 5.7702 H 1 noname 0.0639 51 H11 5.6799 6.3808 -1.2191 H 1 noname 0.0454 52 H12 5.7643 5.6895 -2.9739 H 1 noname 0.0454 53 H13 -6.8503 -1.2864 4.1945 H 1 noname 0.1385 54 H14 6.4603 7.5923 -3.2594 H 1 noname 0.0454 55 H15 5.1113 7.7648 -4.5689 H 1 noname 0.0454 56 H16 2.9241 8.4962 -2.0116 H 1 noname 0.0454 57 H17 3.7120 7.3728 -0.7149 H 1 noname 0.0454 58 H18 6.5895 9.7898 -3.5553 H 1 noname 0.0579 59 H19 4.7849 9.9105 -4.0966 H 1 noname 0.0579 60 H20 3.9956 9.9098 -0.4824 H 1 noname 0.0579 61 H21 5.5435 8.8312 -0.5529 H 1 noname 0.0579 62 H22 -8.4586 -0.7402 5.9682 H 1 noname 0.1401 63 H23 -5.9775 0.1427 8.9154 H 1 noname 0.0682 64 H24 -7.3607 -1.4673 13.3106 H 1 noname 0.0240 65 H25 -8.3083 -2.1139 11.9496 H 1 noname 0.0240 66 H26 -6.5346 -2.2633 11.9496 H 1 noname 0.0240 67 H27 -7.9982 0.6252 13.3234 H 1 noname 0.0240 68 H28 -7.7732 1.7596 11.9703 H 1 noname 0.0240 69 H29 -9.1547 0.6373 11.9703 H 1 noname 0.0240 70 H30 -5.4422 0.2761 12.5247 H 1 noname 0.0240 71 H31 -5.1942 -0.5788 10.9833 H 1 noname 0.0240 72 H32 -5.7168 1.1227 10.9833 H 1 noname 0.0240 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 3 6 2 6 3 7 1 7 4 8 1 8 5 9 1 9 5 6 1 10 6 10 1 11 7 11 2 12 8 12 1 13 8 9 2 14 10 13 2 15 11 14 1 16 11 13 1 17 12 15 2 18 12 16 1 19 14 17 1 20 15 18 1 21 16 19 2 22 17 20 1 23 18 21 2 24 19 21 1 25 20 22 1 26 21 23 1 27 22 24 1 28 22 25 1 29 23 26 1 30 24 27 1 31 25 28 1 32 26 29 2 33 26 30 1 34 27 31 1 35 28 31 1 36 30 32 1 37 32 33 2 38 32 34 1 39 33 35 1 40 34 36 2 41 35 36 1 42 36 37 1 43 37 38 1 44 37 39 1 45 37 40 1 46 7 41 1 47 9 42 1 48 10 43 1 49 13 44 1 50 15 45 1 51 16 46 1 52 17 47 1 53 17 48 1 54 18 49 1 55 19 50 1 56 20 51 1 57 20 52 1 58 23 53 1 59 24 54 1 60 24 55 1 61 25 56 1 62 25 57 1 63 27 58 1 64 27 59 1 65 28 60 1 66 28 61 1 67 30 62 1 68 34 63 1 69 38 64 1 70 38 65 1 71 38 66 1 72 39 67 1 73 39 68 1 74 39 69 1 75 40 70 1 76 40 71 1 77 40 72 1 @SUBSTRUCTURE 1 noname 1