@MOLECULE 222654 84 89 1 SMALL USER_CHARGES @ATOM 1 O1 0.3151 3.2695 3.9318 O.2 1 noname -0.2544 2 C1 1.4455 2.8006 3.6769 C.2 1 noname 0.1202 3 N1 1.7499 2.4721 2.3286 N.3 1 noname -0.1237 4 N2 2.3562 2.6244 4.7474 N.3 1 noname -0.1232 5 C2 0.9308 2.8696 1.3091 C.2 1 noname -0.0050 6 C3 2.2069 3.2576 5.9616 C.2 1 noname -0.0049 7 C4 0.7788 1.9165 0.2550 C.2 1 noname -0.0221 8 C5 0.2389 4.1360 1.3161 C.2 1 noname -0.0221 9 C6 2.9141 2.6367 7.0383 C.2 1 noname -0.0197 10 C7 1.4178 4.4430 6.1373 C.2 1 noname -0.0197 11 C8 -0.1305 2.2127 -0.7968 C.2 1 noname -0.0136 12 C9 -0.6619 4.4209 0.2711 C.2 1 noname -0.0136 13 C10 2.7253 3.1471 8.3570 C.2 1 noname -0.0093 14 C11 1.2602 4.9743 7.4555 C.2 1 noname -0.0093 15 C12 -0.8552 3.4545 -0.7748 C.2 1 noname -0.0183 16 C13 1.8520 4.2553 8.5334 C.2 1 noname -0.0108 17 C14 -1.7846 3.7619 -1.8116 C.2 1 noname 0.0541 18 C15 1.5908 4.5657 9.9577 C.2 1 noname 0.0149 19 N3 -2.4358 4.9594 -1.8095 N.2 1 noname -0.2228 20 N4 -2.0520 2.8960 -2.8373 N.2 1 noname -0.2475 21 O2 2.5159 5.0824 10.6207 O.2 1 noname -0.2949 22 N5 0.2811 4.2997 10.6638 N.3 1 noname -0.0648 23 C16 -3.2975 5.3368 -2.7857 C.2 1 noname 0.0692 24 C17 -2.9188 3.1731 -3.8423 C.2 1 noname 0.0406 25 C18 0.0027 5.4982 11.5139 C.3 1 noname 0.0297 26 C19 -0.9361 3.8100 9.9311 C.3 1 noname 0.0297 27 N6 -3.7878 6.6034 -2.6722 N.3 1 noname -0.0808 28 C20 -3.5619 4.4383 -3.8577 C.2 1 noname 0.0400 29 C21 -0.4712 6.6862 10.6156 C.3 1 noname 0.0600 30 C22 -1.4279 4.9756 9.0204 C.3 1 noname 0.0600 31 C23 -5.1114 6.8296 -2.1149 C.3 1 noname 0.0282 32 C24 -2.8573 7.6869 -2.9306 C.3 1 noname 0.0282 33 O3 -4.4207 4.7732 -4.8705 O.3 1 noname -0.2573 34 O4 -1.4778 6.2898 9.6382 O.3 1 noname -0.3786 35 C25 -5.1101 8.0193 -1.0960 C.3 1 noname 0.0599 36 C26 -2.7761 8.6257 -1.6819 C.3 1 noname 0.0599 37 C27 -3.6689 5.2525 -5.9935 C.3 1 noname 0.0663 38 O5 -3.7570 8.3164 -0.6426 O.3 1 noname -0.3786 39 C28 -4.5436 5.9862 -7.0168 C.3 1 noname 0.0225 40 N7 -3.7287 6.8331 -7.9125 N.3 1 noname -0.2964 41 C29 -4.4731 6.9331 -9.2112 C.3 1 noname 0.0220 42 C30 -3.2545 8.0888 -7.2207 C.3 1 noname 0.0220 43 C31 -4.5110 8.3530 -9.8542 C.3 1 noname 0.0595 44 C32 -4.1578 9.3138 -7.5184 C.3 1 noname 0.0595 45 O6 -4.3945 9.4940 -8.9445 O.3 1 noname -0.3786 46 H1 2.5736 1.9397 2.0875 H 1 noname 0.1385 47 H2 3.1543 2.0150 4.6392 H 1 noname 0.1385 48 H3 1.3439 0.9844 0.2534 H 1 noname 0.0639 49 H4 0.3955 4.8718 2.1048 H 1 noname 0.0639 50 H5 3.5815 1.7940 6.8580 H 1 noname 0.0639 51 H6 0.9463 4.9312 5.2844 H 1 noname 0.0639 52 H7 -0.2699 1.4982 -1.6081 H 1 noname 0.0630 53 H8 -1.1984 5.3698 0.2719 H 1 noname 0.0630 54 H9 3.2364 2.7007 9.2100 H 1 noname 0.0631 55 H10 0.7073 5.8968 7.6327 H 1 noname 0.0631 56 H11 -3.0909 2.4126 -4.6040 H 1 noname 0.0869 57 H12 -0.8323 5.2211 12.1574 H 1 noname 0.0459 58 H13 0.9589 5.7817 11.9536 H 1 noname 0.0459 59 H14 -0.6053 2.9975 9.2842 H 1 noname 0.0459 60 H15 -1.7024 3.6290 10.6848 H 1 noname 0.0459 61 H16 -0.9797 7.4003 11.2633 H 1 noname 0.0580 62 H17 0.3842 7.0040 10.0195 H 1 noname 0.0580 63 H18 -0.6896 5.0869 8.2263 H 1 noname 0.0580 64 H19 -2.4677 4.7629 8.7719 H 1 noname 0.0580 65 H20 -5.7284 7.1223 -2.9645 H 1 noname 0.0459 66 H21 -5.3430 5.9198 -1.5610 H 1 noname 0.0459 67 H22 -1.8855 7.2095 -3.0566 H 1 noname 0.0459 68 H23 -3.2959 8.2551 -3.7509 H 1 noname 0.0459 69 H24 -5.4346 8.9130 -1.6289 H 1 noname 0.0580 70 H25 -5.6443 7.6927 -0.2037 H 1 noname 0.0580 71 H26 -1.8109 8.4464 -1.2084 H 1 noname 0.0580 72 H27 -3.0407 9.6286 -2.0172 H 1 noname 0.0580 73 H28 -2.9765 5.9829 -5.5750 H 1 noname 0.0585 74 H29 -3.2864 4.3541 -6.4778 H 1 noname 0.0585 75 H30 -4.9921 5.2263 -7.6566 H 1 noname 0.0454 76 H31 -5.1795 6.6735 -6.4588 H 1 noname 0.0454 77 H32 -3.9133 6.3010 -9.9005 H 1 noname 0.0454 78 H33 -5.5041 6.6848 -8.9591 H 1 noname 0.0454 79 H34 -3.3456 7.8873 -6.1534 H 1 noname 0.0454 80 H35 -2.2783 8.3100 -7.6523 H 1 noname 0.0454 81 H36 -3.6253 8.4302 -10.4849 H 1 noname 0.0579 82 H37 -5.5030 8.4677 -10.2913 H 1 noname 0.0579 83 H38 -5.1395 9.1035 -7.0940 H 1 noname 0.0579 84 H39 -3.6095 10.2036 -7.2090 H 1 noname 0.0579 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 5 7 2 7 5 8 1 8 6 9 2 9 6 10 1 10 7 11 1 11 8 12 2 12 9 13 1 13 10 14 2 14 11 15 2 15 12 15 1 16 13 16 2 17 14 16 1 18 15 17 1 19 16 18 1 20 17 19 2 21 17 20 1 22 18 21 2 23 18 22 1 24 19 23 1 25 20 24 2 26 22 25 1 27 22 26 1 28 23 27 1 29 23 28 2 30 24 28 1 31 25 29 1 32 26 30 1 33 27 31 1 34 27 32 1 35 28 33 1 36 29 34 1 37 30 34 1 38 31 35 1 39 32 36 1 40 33 37 1 41 35 38 1 42 36 38 1 43 37 39 1 44 39 40 1 45 40 41 1 46 40 42 1 47 41 43 1 48 42 44 1 49 43 45 1 50 44 45 1 51 3 46 1 52 4 47 1 53 7 48 1 54 8 49 1 55 9 50 1 56 10 51 1 57 11 52 1 58 12 53 1 59 13 54 1 60 14 55 1 61 24 56 1 62 25 57 1 63 25 58 1 64 26 59 1 65 26 60 1 66 29 61 1 67 29 62 1 68 30 63 1 69 30 64 1 70 31 65 1 71 31 66 1 72 32 67 1 73 32 68 1 74 35 69 1 75 35 70 1 76 36 71 1 77 36 72 1 78 37 73 1 79 37 74 1 80 39 75 1 81 39 76 1 82 41 77 1 83 41 78 1 84 42 79 1 85 42 80 1 86 43 81 1 87 43 82 1 88 44 83 1 89 44 84 1 @SUBSTRUCTURE 1 noname 1