@MOLECULE 72941591 122 126 1 SMALL USER_CHARGES @ATOM 1 O1 0.1891 1.5336 -8.2646 O.3 1 noname -0.3424 2 O2 1.5888 1.1799 -10.1844 O.3 1 noname -0.3480 3 O3 1.7975 4.3289 -11.9478 O.3 1 noname -0.1956 4 O4 0.8959 -1.2128 -6.0054 O.3 1 noname -0.3582 5 O5 2.2446 1.5673 -5.3622 O.3 1 noname -0.3884 6 O6 -2.9344 -6.4832 -6.0233 O.3 1 noname -0.3450 7 O7 -5.0776 -5.2705 -3.8981 O.3 1 noname -0.3888 8 O8 0.6042 5.7180 -13.4893 O.2 1 noname -0.2525 9 O9 -3.8373 -5.9663 -8.1464 O.3 1 noname -0.2526 10 O10 -0.5074 -3.1445 -4.3192 O.2 1 noname -0.2912 11 O11 -3.8932 0.4674 -11.0181 O.2 1 noname -0.2944 12 O12 -2.9624 3.0974 -5.1945 O.2 1 noname -0.2944 13 O13 -1.7600 -12.5211 -13.0426 O.2 1 noname -0.2991 14 N1 -0.5579 4.0202 -12.2044 N.3 1 noname -0.0327 15 N2 -1.8347 1.3548 -11.1071 N.3 1 noname -0.0674 16 N3 -1.4067 1.4994 -5.4377 N.3 1 noname -0.0674 17 N4 -1.3790 -1.0990 -5.1778 N.3 1 noname -0.0530 18 N5 -2.8072 -2.9224 -4.9697 N.3 1 noname -0.0657 19 N6 -4.8807 -3.8589 -7.1984 N.2 1 noname -0.2566 20 N7 -3.1646 1.5938 -9.2200 N.3 1 noname -0.0828 21 N8 -1.0931 3.2661 -3.9656 N.3 1 noname -0.0828 22 N9 -5.7759 -2.4247 -8.6660 N.3 1 noname -0.1337 23 N10 -7.0859 -3.9245 -7.5784 N.3 1 noname -0.1337 24 N11 -0.9148 -13.0464 -11.0319 N.3 1 noname -0.0805 25 N12 -2.1612 -17.3135 -9.1087 N.3 1 noname -0.3166 26 N13 -3.4783 -23.1053 -7.3742 N.3 1 noname -0.3304 27 C1 0.0550 2.8835 -11.5185 C.3 1 noname 0.0662 28 C2 -0.7692 2.1246 -10.4537 C.3 1 noname 0.0848 29 C3 1.2855 3.5478 -10.8738 C.3 1 noname 0.1095 30 C4 0.2226 1.1872 -9.6608 C.3 1 noname 0.1753 31 C5 1.0783 0.8145 -7.3823 C.3 1 noname 0.1117 32 C6 0.9707 1.5494 -6.0041 C.3 1 noname 0.1022 33 C7 2.2404 2.4723 -10.2992 C.3 1 noname 0.0785 34 C8 -0.0852 0.9479 -5.0573 C.3 1 noname 0.0839 35 C9 0.0083 -0.5999 -5.0401 C.3 1 noname 0.1337 36 C10 0.7254 -0.6931 -7.3254 C.3 1 noname 0.0779 37 C11 -2.9925 -4.3394 -4.7195 C.3 1 noname 0.0696 38 C12 0.6220 4.7971 -12.6442 C.2 1 noname 0.0507 39 C13 -4.5310 -4.4211 -4.8961 C.3 1 noname 0.0998 40 C14 -2.1679 -5.3363 -5.6013 C.3 1 noname 0.0764 41 C15 -5.0160 -4.8897 -6.2986 C.3 1 noname 0.1315 42 C16 -4.1518 -6.1116 -6.7694 C.3 1 noname 0.1885 43 C17 -1.4529 -2.4629 -4.7708 C.2 1 noname -0.0310 44 C18 -2.9859 1.1229 -10.4618 C.2 1 noname -0.0419 45 C19 -0.9352 -5.8043 -4.8251 C.3 1 noname -0.0369 46 C20 -1.8475 2.6321 -4.8736 C.2 1 noname -0.0420 47 C21 -5.9048 -3.4069 -7.8087 C.2 1 noname -0.1413 48 C22 -3.3558 -7.1338 -8.6236 C.2 1 noname 0.0032 49 C23 -2.9768 -7.2361 -9.9571 C.2 1 noname -0.0240 50 C24 -3.2390 -8.2335 -7.7816 C.2 1 noname -0.0240 51 C25 -2.4811 -8.4382 -10.4484 C.2 1 noname -0.0384 52 C26 -2.7432 -9.4355 -8.2729 C.2 1 noname -0.0384 53 C27 -2.3643 -9.5379 -9.6063 C.2 1 noname -0.0531 54 C28 -1.8792 -10.7140 -10.0871 C.2 1 noname -0.0210 55 C29 -2.0678 -11.0393 -11.3628 C.2 1 noname 0.0260 56 C30 -1.5827 -12.2154 -11.8435 C.2 1 noname 0.0146 57 C31 -0.9561 -14.4375 -11.2584 C.3 1 noname 0.0042 58 C32 -1.5495 -15.1363 -10.0334 C.3 1 noname -0.0275 59 C33 -1.5942 -16.6458 -10.2792 C.3 1 noname -0.0036 60 C34 -2.2040 -18.7559 -9.3435 C.3 1 noname -0.0048 61 C35 -2.7974 -19.4547 -8.1185 C.3 1 noname -0.0395 62 C36 -2.8422 -20.9641 -8.3643 C.3 1 noname -0.0397 63 C37 -3.4355 -21.6629 -7.1393 C.3 1 noname -0.0076 64 H1 0.3613 2.1450 -12.2785 H 1 noname 0.0516 65 H2 -1.2567 2.8382 -9.7793 H 1 noname 0.0540 66 H3 1.0027 4.2010 -10.0332 H 1 noname 0.0652 67 H4 -0.1498 0.1647 -9.7535 H 1 noname 0.0939 68 H5 2.1119 0.8909 -7.7266 H 1 noname 0.0656 69 H6 0.7164 2.5965 -6.1675 H 1 noname 0.0646 70 H7 2.5957 2.7884 -9.3185 H 1 noname 0.0595 71 H8 3.0996 2.3384 -10.9565 H 1 noname 0.0595 72 H9 0.1010 1.2943 -4.0420 H 1 noname 0.0539 73 H10 0.4269 -0.9029 -4.0722 H 1 noname 0.0799 74 H11 -1.4987 4.2153 -12.3373 H 1 noname 0.1339 75 H12 -0.3078 -0.8365 -7.6417 H 1 noname 0.0595 76 H13 1.3800 -1.2089 -8.0279 H 1 noname 0.0595 77 H14 -1.7054 1.0139 -12.0059 H 1 noname 0.1329 78 H15 -2.7469 -4.5247 -3.6883 H 1 noname 0.0524 79 H16 -4.9366 -3.4299 -4.6937 H 1 noname 0.0642 80 H17 -1.8940 -4.7957 -6.5073 H 1 noname 0.0618 81 H18 -6.0632 -5.1862 -6.2405 H 1 noname 0.0634 82 H19 -1.9527 1.0405 -6.0950 H 1 noname 0.1329 83 H20 -2.1288 -0.5738 -5.4985 H 1 noname 0.1351 84 H21 -4.7862 -6.9951 -6.6976 H 1 noname 0.0951 85 H22 2.8898 2.0383 -5.9300 H 1 noname 0.2106 86 H23 -3.5288 -2.3360 -5.2460 H 1 noname 0.1329 87 H24 -0.3560 -4.9377 -4.5063 H 1 noname 0.0257 88 H25 -1.2510 -6.3722 -3.9500 H 1 noname 0.0257 89 H26 -0.3206 -6.4363 -5.4661 H 1 noname 0.0257 90 H27 -4.6908 -6.1668 -3.9843 H 1 noname 0.2106 91 H28 -2.4605 2.1025 -8.7882 H 1 noname 0.1285 92 H29 -3.9979 1.4260 -8.7529 H 1 noname 0.1285 93 H30 -0.2279 2.9051 -3.7165 H 1 noname 0.1285 94 H31 -1.4122 4.0861 -3.5573 H 1 noname 0.1285 95 H32 -3.0625 -6.4291 -10.5750 H 1 noname 0.0650 96 H33 -3.5171 -8.1584 -6.8031 H 1 noname 0.0650 97 H34 -7.7496 -3.4692 -8.1198 H 1 noname 0.1267 98 H35 -7.3074 -3.8200 -6.6398 H 1 noname 0.1267 99 H36 -4.8439 -2.1609 -8.7177 H 1 noname 0.1267 100 H37 -6.3101 -1.6693 -8.3749 H 1 noname 0.1267 101 H38 -2.2030 -8.5133 -11.4269 H 1 noname 0.0629 102 H39 -2.6575 -10.2425 -7.6550 H 1 noname 0.0629 103 H40 -1.3858 -11.3280 -9.4874 H 1 noname 0.0630 104 H41 -2.5612 -10.4253 -11.9625 H 1 noname 0.0674 105 H42 -0.4030 -12.6911 -10.2885 H 1 noname 0.1313 106 H43 -1.5756 -14.6454 -12.1308 H 1 noname 0.0433 107 H44 0.0542 -14.8072 -11.4337 H 1 noname 0.0433 108 H45 -2.5597 -14.7666 -9.8581 H 1 noname 0.0292 109 H46 -0.9300 -14.9285 -9.1610 H 1 noname 0.0292 110 H47 -2.2137 -16.8536 -11.1516 H 1 noname 0.0428 111 H48 -0.5839 -17.0155 -10.4545 H 1 noname 0.0428 112 H49 -2.8235 -18.9637 -10.2159 H 1 noname 0.0427 113 H50 -1.1937 -19.1256 -9.5188 H 1 noname 0.0427 114 H51 -3.8077 -19.0850 -7.9432 H 1 noname 0.0280 115 H52 -2.1779 -19.2468 -7.2461 H 1 noname 0.0280 116 H53 -3.1085 -16.9669 -8.9443 H 1 noname 0.1222 117 H54 -3.4616 -21.1720 -9.2367 H 1 noname 0.0280 118 H55 -1.8319 -21.3338 -8.5396 H 1 noname 0.0280 119 H56 -4.4458 -21.2932 -6.9640 H 1 noname 0.0425 120 H57 -2.8161 -21.4550 -6.2669 H 1 noname 0.0425 121 H58 -3.8747 -23.5720 -6.5559 H 1 noname 0.1184 122 H59 -4.0591 -23.3002 -8.1922 H 1 noname 0.1184 @BOND 1 30 1 1 2 31 1 1 3 2 30 1 4 2 33 1 5 3 29 1 6 3 38 1 7 4 35 1 8 4 36 1 9 32 5 1 10 5 85 1 11 6 40 1 12 6 42 1 13 39 7 1 14 7 90 1 15 8 38 2 16 42 9 1 17 9 48 1 18 10 43 2 19 11 44 2 20 12 46 2 21 13 56 2 22 14 27 1 23 14 38 1 24 14 74 1 25 28 15 1 26 15 44 1 27 15 77 1 28 34 16 1 29 16 46 1 30 16 82 1 31 35 17 1 32 17 43 1 33 17 83 1 34 37 18 1 35 18 43 1 36 18 86 1 37 41 19 1 38 19 47 2 39 20 44 1 40 20 91 1 41 20 92 1 42 21 46 1 43 21 93 1 44 21 94 1 45 22 47 1 46 22 99 1 47 22 100 1 48 23 47 1 49 23 97 1 50 23 98 1 51 24 56 1 52 24 57 1 53 24 105 1 54 25 59 1 55 25 60 1 56 25 116 1 57 26 63 1 58 26 121 1 59 26 122 1 60 27 28 1 61 27 29 1 62 27 64 1 63 28 30 1 64 28 65 1 65 29 33 1 66 29 66 1 67 30 67 1 68 31 32 1 69 31 36 1 70 31 68 1 71 32 34 1 72 32 69 1 73 33 70 1 74 33 71 1 75 34 35 1 76 34 72 1 77 35 73 1 78 36 75 1 79 36 76 1 80 37 39 1 81 37 40 1 82 37 78 1 83 39 41 1 84 39 79 1 85 40 45 1 86 40 80 1 87 41 42 1 88 41 81 1 89 42 84 1 90 45 87 1 91 45 88 1 92 45 89 1 93 48 49 2 94 48 50 1 95 49 51 1 96 49 95 1 97 50 52 2 98 50 96 1 99 51 53 2 100 51 101 1 101 52 53 1 102 52 102 1 103 53 54 1 104 54 55 2 105 54 103 1 106 55 56 1 107 55 104 1 108 57 58 1 109 57 106 1 110 57 107 1 111 58 59 1 112 58 108 1 113 58 109 1 114 59 110 1 115 59 111 1 116 60 61 1 117 60 112 1 118 60 113 1 119 61 62 1 120 61 114 1 121 61 115 1 122 62 63 1 123 62 117 1 124 62 118 1 125 63 119 1 126 63 120 1 @SUBSTRUCTURE 1 noname 1