@MOLECULE 50314328 62 67 1 SMALL USER_CHARGES @ATOM 1 O1 5.4795 -2.1658 -0.3943 O.2 1 noname -0.2814 2 C1 5.3086 -2.7416 -1.4905 C.2 1 noname 0.1034 3 C2 5.5647 -4.0838 -1.9525 C.2 1 noname 0.0281 4 C3 4.7911 -2.3176 -2.7405 C.2 1 noname 0.0581 5 C4 5.7582 -4.0385 -3.3492 C.2 1 noname 0.0454 6 C5 5.4588 -5.3172 -1.2568 C.2 1 noname 0.0202 7 O2 5.4545 -2.7991 -3.8202 O.3 1 noname -0.1846 8 C6 3.6705 -1.5843 -2.6943 C.2 1 noname 0.0299 9 C7 5.9983 -5.2006 -4.1375 C.2 1 noname -0.0014 10 C8 5.7291 -6.5059 -2.0163 C.2 1 noname -0.0134 11 C9 2.9314 -0.9837 -3.6808 C.2 1 noname -0.0167 12 C10 6.0222 -6.4290 -3.4230 C.2 1 noname -0.0031 13 N1 5.7081 -7.6998 -1.4082 N.3 1 noname -0.1377 14 C11 1.8491 -0.1216 -3.5065 C.2 1 noname -0.0332 15 C12 3.2480 -0.9687 -5.0455 C.2 1 noname -0.0980 16 C13 6.4894 -8.6928 -1.8544 C.2 1 noname 0.0380 17 C14 0.9800 0.2648 -2.4192 C.2 1 noname -0.0060 18 C15 1.7021 0.5138 -4.7468 C.2 1 noname 0.0771 19 N2 2.4947 -0.0509 -5.6729 N.3 1 noname -0.0242 20 O3 6.4699 -9.8065 -1.2872 O.2 1 noname -0.2747 21 N3 7.2917 -8.4919 -2.9088 N.3 1 noname -0.0587 22 N4 0.9344 -0.3689 -1.1924 N.3 1 noname -0.1244 23 C16 0.1219 1.3940 -2.6218 C.2 1 noname -0.0622 24 N5 0.8593 1.5728 -4.8958 N.2 1 noname -0.2864 25 C17 2.5293 0.2617 -7.0473 C.3 1 noname -0.0597 26 C18 8.1138 -9.5368 -3.3783 C.3 1 noname 0.0011 27 C19 -0.3361 -0.9749 -0.7312 C.3 1 noname 0.0296 28 C20 2.1455 -0.3134 -0.3680 C.3 1 noname 0.0296 29 C21 0.0813 2.0498 -3.8746 C.2 1 noname -0.0080 30 C22 8.9228 -9.0479 -4.5814 C.3 1 noname -0.0521 31 C23 -0.3404 -1.2460 0.8174 C.3 1 noname 0.0712 32 C24 1.8904 -0.7317 1.1192 C.3 1 noname 0.0712 33 O4 0.5519 -0.3097 1.4735 O.3 1 noname -0.3721 34 C25 0.3191 -2.5933 1.1566 C.3 1 noname -0.0229 35 C26 1.8189 -2.2599 1.3068 C.3 1 noname -0.0229 36 H1 5.1861 -5.3497 -0.2020 H 1 noname 0.0648 37 H2 3.2954 -1.4539 -1.6792 H 1 noname 0.0658 38 H3 6.1534 -5.1531 -5.2154 H 1 noname 0.0651 39 H4 6.2724 -7.3382 -3.9696 H 1 noname 0.0640 40 H5 5.1034 -7.8512 -0.6135 H 1 noname 0.1384 41 H6 3.9850 -1.5906 -5.5535 H 1 noname 0.0798 42 H7 7.2771 -7.5778 -3.3379 H 1 noname 0.1323 43 H8 -0.5090 1.7592 -1.8114 H 1 noname 0.0655 44 H9 2.5439 -0.6598 -7.6293 H 1 noname 0.0436 45 H10 1.6456 0.8433 -7.3100 H 1 noname 0.0436 46 H11 3.4250 0.8433 -7.2652 H 1 noname 0.0436 47 H12 8.8080 -9.7457 -2.5643 H 1 noname 0.0430 48 H13 7.4280 -10.3112 -3.7221 H 1 noname 0.0430 49 H14 -1.0978 -0.2209 -0.9295 H 1 noname 0.0461 50 H15 -0.3851 -1.9433 -1.2291 H 1 noname 0.0461 51 H16 2.8127 -1.0574 -0.8031 H 1 noname 0.0461 52 H17 2.4311 0.7385 -0.3634 H 1 noname 0.0461 53 H18 -0.5485 2.9214 -4.0527 H 1 noname 0.0840 54 H19 9.2981 -9.9055 -5.1396 H 1 noname 0.0243 55 H20 8.2847 -8.4449 -5.2274 H 1 noname 0.0243 56 H21 9.7618 -8.4449 -4.2342 H 1 noname 0.0243 57 H22 -1.3638 -1.1541 1.1812 H 1 noname 0.0616 58 H23 2.6565 -0.2755 1.7462 H 1 noname 0.0616 59 H24 -0.0529 -2.9102 2.1309 H 1 noname 0.0294 60 H25 0.2062 -3.2465 0.2913 H 1 noname 0.0294 61 H26 2.3499 -2.7236 0.4755 H 1 noname 0.0294 62 H27 2.1106 -2.4843 2.3328 H 1 noname 0.0294 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 2 5 3 6 1 6 4 7 1 7 4 8 2 8 5 9 1 9 5 7 1 10 6 10 2 11 8 11 1 12 9 12 2 13 10 13 1 14 10 12 1 15 11 14 1 16 11 15 2 17 13 16 1 18 14 17 2 19 14 18 1 20 15 19 1 21 16 20 2 22 16 21 1 23 17 22 1 24 17 23 1 25 18 24 2 26 18 19 1 27 19 25 1 28 21 26 1 29 22 27 1 30 22 28 1 31 23 29 2 32 24 29 1 33 26 30 1 34 27 31 1 35 28 32 1 36 31 33 1 37 31 34 1 38 32 35 1 39 32 33 1 40 34 35 1 41 6 36 1 42 8 37 1 43 9 38 1 44 12 39 1 45 13 40 1 46 15 41 1 47 21 42 1 48 23 43 1 49 25 44 1 50 25 45 1 51 25 46 1 52 26 47 1 53 26 48 1 54 27 49 1 55 27 50 1 56 28 51 1 57 28 52 1 58 29 53 1 59 30 54 1 60 30 55 1 61 30 56 1 62 31 57 1 63 32 58 1 64 34 59 1 65 34 60 1 66 35 61 1 67 35 62 1 @SUBSTRUCTURE 1 noname 1