@MOLECULE 50303281 75 81 1 SMALL USER_CHARGES @ATOM 1 O1 2.6088 3.4459 -9.9063 O.2 1 noname -0.2544 2 C1 1.6562 4.2510 -9.8225 C.2 1 noname 0.1197 3 N1 1.2973 5.0607 -10.9226 N.3 1 noname -0.1327 4 N2 0.9191 4.3700 -8.6306 N.3 1 noname -0.1235 5 C2 2.1289 5.2964 -11.9925 C.2 1 noname -0.0524 6 C3 1.4992 3.9377 -7.4840 C.2 1 noname -0.0033 7 C4 1.4228 5.6604 -13.1695 C.2 1 noname -0.0356 8 C5 3.5911 5.1833 -11.9388 C.2 1 noname -0.0356 9 C6 2.8519 4.3215 -7.1482 C.2 1 noname -0.0218 10 C7 0.7163 3.0389 -6.6896 C.2 1 noname -0.0218 11 C8 2.1945 5.9138 -14.3545 C.2 1 noname -0.0583 12 C9 4.3181 5.4350 -13.1499 C.2 1 noname -0.0583 13 C10 3.4521 3.7523 -6.0123 C.2 1 noname -0.0118 14 C11 1.3278 2.4854 -5.5372 C.2 1 noname -0.0118 15 C12 3.6341 5.8008 -14.3617 C.2 1 noname -0.0307 16 C13 2.6826 2.8487 -5.2116 C.2 1 noname -0.0180 17 N3 4.3404 6.0864 -15.5456 N.3 1 noname -0.1327 18 C14 3.2686 2.3576 -4.0186 C.2 1 noname 0.0745 19 C15 5.2811 5.1472 -16.1549 C.3 1 noname 0.0267 20 C16 4.1725 7.3660 -16.2151 C.3 1 noname 0.0267 21 N4 2.5222 1.6591 -3.1147 N.2 1 noname -0.2585 22 N5 4.5702 2.6108 -3.6973 N.2 1 noname -0.2430 23 C17 4.9693 4.9348 -17.6600 C.3 1 noname 0.0599 24 C18 3.8350 7.1673 -17.7172 C.3 1 noname 0.0599 25 C19 2.9491 1.1963 -1.9060 C.2 1 noname 0.0576 26 C20 5.0790 2.1801 -2.5305 C.2 1 noname 0.1130 27 O2 3.8948 5.7749 -18.1423 O.3 1 noname -0.3786 28 N6 2.0306 0.5533 -1.0992 N.3 1 noname -0.0865 29 C21 4.3117 1.4742 -1.6181 C.2 1 noname -0.0170 30 N7 6.3150 2.3419 -2.0583 N.3 1 noname 0.0463 31 C22 0.6338 1.0278 -1.1304 C.3 1 noname 0.0310 32 C23 2.4588 -0.5512 -0.2347 C.3 1 noname 0.0310 33 C24 5.1721 1.2209 -0.5574 C.2 1 noname 0.0332 34 N8 6.3575 1.7688 -0.8957 N.2 1 noname -0.2893 35 C25 7.3766 3.0103 -2.7019 C.3 1 noname -0.0146 36 C26 -0.1107 0.7265 0.2156 C.3 1 noname 0.0713 37 C27 1.5332 -0.6812 1.0294 C.3 1 noname 0.0713 38 C28 7.3602 4.4893 -2.3103 C.3 1 noname -0.0473 39 O3 0.8741 0.5889 1.2713 O.3 1 noname -0.3721 40 C29 -0.7603 -0.6681 0.1926 C.3 1 noname -0.0229 41 C30 0.3293 -1.6030 0.7609 C.3 1 noname -0.0229 42 H1 0.3877 5.4992 -10.9456 H 1 noname 0.1385 43 H2 -0.0122 4.7596 -8.5986 H 1 noname 0.1385 44 H3 0.3359 5.7419 -13.1636 H 1 noname 0.0639 45 H4 4.1225 4.9195 -11.0245 H 1 noname 0.0639 46 H5 3.4159 5.0358 -7.7480 H 1 noname 0.0639 47 H6 -0.3103 2.7847 -6.9531 H 1 noname 0.0639 48 H7 1.6754 6.1984 -15.2697 H 1 noname 0.0639 49 H8 5.4046 5.3472 -13.1494 H 1 noname 0.0639 50 H9 4.4823 4.0037 -5.7601 H 1 noname 0.0630 51 H10 0.7655 1.7920 -4.9117 H 1 noname 0.0630 52 H11 6.2553 5.6315 -16.0881 H 1 noname 0.0458 53 H12 5.1086 4.1976 -15.6482 H 1 noname 0.0458 54 H13 3.3061 7.8268 -15.7405 H 1 noname 0.0458 55 H14 5.1474 7.8503 -16.1573 H 1 noname 0.0458 56 H15 5.8457 5.2587 -18.2213 H 1 noname 0.0579 57 H16 4.5954 3.9171 -17.7729 H 1 noname 0.0579 58 H17 2.7922 7.4542 -17.8527 H 1 noname 0.0579 59 H18 4.6164 7.6662 -18.2906 H 1 noname 0.0579 60 H19 0.7024 2.1111 -1.2293 H 1 noname 0.0462 61 H20 0.1495 0.4390 -1.9093 H 1 noname 0.0462 62 H21 2.3245 -1.4506 -0.8356 H 1 noname 0.0462 63 H22 3.4534 -0.2710 0.1122 H 1 noname 0.0462 64 H23 4.9568 0.6898 0.3698 H 1 noname 0.0865 65 H24 8.2855 2.5625 -2.3000 H 1 noname 0.0487 66 H25 7.1590 2.9386 -3.7676 H 1 noname 0.0487 67 H26 -0.8166 1.5314 0.4204 H 1 noname 0.0616 68 H27 2.1467 -0.9942 1.8743 H 1 noname 0.0616 69 H28 7.3592 4.5774 -1.2239 H 1 noname 0.0247 70 H29 8.2448 4.9819 -2.7140 H 1 noname 0.0247 71 H30 6.4649 4.9621 -2.7140 H 1 noname 0.0247 72 H31 -1.5945 -0.6593 0.8941 H 1 noname 0.0294 73 H32 -0.9272 -0.9414 -0.8493 H 1 noname 0.0294 74 H33 0.6143 -2.3007 -0.0265 H 1 noname 0.0294 75 H34 -0.0218 -1.9793 1.7217 H 1 noname 0.0294 @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 1 21 17 20 1 22 18 21 2 23 18 22 1 24 19 23 1 25 20 24 1 26 21 25 1 27 22 26 2 28 23 27 1 29 24 27 1 30 25 28 1 31 25 29 2 32 26 30 1 33 26 29 1 34 28 31 1 35 28 32 1 36 29 33 1 37 30 34 1 38 30 35 1 39 31 36 1 40 32 37 1 41 33 34 2 42 35 38 1 43 36 39 1 44 36 40 1 45 37 41 1 46 37 39 1 47 40 41 1 48 3 42 1 49 4 43 1 50 7 44 1 51 8 45 1 52 9 46 1 53 10 47 1 54 11 48 1 55 12 49 1 56 13 50 1 57 14 51 1 58 19 52 1 59 19 53 1 60 20 54 1 61 20 55 1 62 23 56 1 63 23 57 1 64 24 58 1 65 24 59 1 66 31 60 1 67 31 61 1 68 32 62 1 69 32 63 1 70 33 64 1 71 35 65 1 72 35 66 1 73 36 67 1 74 37 68 1 75 38 69 1 76 38 70 1 77 38 71 1 78 40 72 1 79 40 73 1 80 41 74 1 81 41 75 1 @SUBSTRUCTURE 1 noname 1