@MOLECULE 50314325 65 71 1 SMALL USER_CHARGES @ATOM 1 O1 5.4180 -2.2366 -0.3354 O.2 1 noname -0.2814 2 C1 5.2721 -2.7795 -1.4518 C.2 1 noname 0.1034 3 C2 5.5218 -4.0954 -1.9478 C.2 1 noname 0.0282 4 C3 4.7908 -2.3182 -2.7201 C.2 1 noname 0.0581 5 C4 5.7064 -4.0177 -3.3441 C.2 1 noname 0.0458 6 C5 5.4903 -5.3158 -1.2544 C.2 1 noname 0.0207 7 O2 5.4549 -2.7740 -3.7987 O.3 1 noname -0.1846 8 C6 3.6752 -1.5809 -2.7061 C.2 1 noname 0.0299 9 C7 6.0063 -5.1243 -4.1725 C.2 1 noname -0.0014 10 C8 5.7006 -6.4572 -2.0642 C.2 1 noname -0.0134 11 C9 2.9387 -0.9680 -3.6917 C.2 1 noname -0.0167 12 C10 5.9814 -6.3608 -3.4913 C.2 1 noname -0.0026 13 N1 5.6416 -7.6039 -1.3495 N.3 1 noname -0.1269 14 C11 1.8590 -0.1085 -3.5090 C.2 1 noname -0.0332 15 C12 3.2656 -0.9487 -5.0529 C.2 1 noname -0.0980 16 C13 6.4319 -8.6698 -1.7731 C.2 1 noname 0.1208 17 C14 0.9861 0.2787 -2.4200 C.2 1 noname -0.0060 18 C15 1.7064 0.5233 -4.7506 C.2 1 noname 0.0771 19 N2 2.5101 -0.0300 -5.6732 N.3 1 noname -0.0242 20 O3 7.2057 -8.4751 -2.7354 O.2 1 noname -0.2543 21 N3 6.4183 -9.9426 -1.1948 N.3 1 noname -0.1180 22 N4 0.9352 -0.3586 -1.1952 N.3 1 noname -0.1244 23 C16 0.1235 1.4017 -2.6305 C.2 1 noname -0.0622 24 N5 0.8567 1.5745 -4.9046 N.2 1 noname -0.2864 25 C17 2.5523 0.2954 -7.0445 C.3 1 noname -0.0597 26 C18 7.2449 -10.8989 -1.7135 C.2 1 noname 0.0128 27 C19 -0.3345 -0.9774 -0.7507 C.3 1 noname 0.0296 28 C20 2.1355 -0.3067 -0.3565 C.3 1 noname 0.0296 29 C21 0.0776 2.0536 -3.8849 C.2 1 noname -0.0080 30 C22 7.1894 -12.1506 -1.0472 C.2 1 noname 0.0221 31 C23 8.1506 -10.7728 -2.8415 C.2 1 noname -0.0159 32 C24 -0.3571 -1.2618 0.7954 C.3 1 noname 0.0712 33 C25 1.8681 -0.7398 1.1261 C.3 1 noname 0.0712 34 N6 8.0002 -13.1342 -1.5302 N.2 1 noname -0.2473 35 C26 8.9867 -11.7968 -3.3343 C.2 1 noname -0.0194 36 O4 0.5235 -0.3279 1.4693 O.3 1 noname -0.3721 37 C27 0.3030 -2.6081 1.1356 C.3 1 noname -0.0229 38 C28 1.8006 -2.2703 1.2985 C.3 1 noname -0.0229 39 C29 8.8562 -13.0087 -2.5987 C.2 1 noname -0.0041 40 H1 5.3174 -5.3723 -0.1796 H 1 noname 0.0648 41 H2 3.2913 -1.4551 -1.6937 H 1 noname 0.0658 42 H3 6.2347 -5.0330 -5.2343 H 1 noname 0.0651 43 H4 6.1825 -7.2573 -4.0779 H 1 noname 0.0640 44 H5 5.0385 -7.6612 -0.5414 H 1 noname 0.1385 45 H6 4.0075 -1.5650 -5.5606 H 1 noname 0.0798 46 H7 5.8196 -10.1681 -0.4133 H 1 noname 0.1385 47 H8 -0.5093 1.7667 -1.8216 H 1 noname 0.0655 48 H9 2.5704 -0.6206 -7.6349 H 1 noname 0.0436 49 H10 1.6699 0.8792 -7.3067 H 1 noname 0.0436 50 H11 3.4491 0.8792 -7.2520 H 1 noname 0.0436 51 H12 -1.0994 -0.2275 -0.9521 H 1 noname 0.0461 52 H13 -0.3704 -1.9421 -1.2569 H 1 noname 0.0461 53 H14 2.8098 -1.0439 -0.7921 H 1 noname 0.0461 54 H15 2.4165 0.7464 -0.3400 H 1 noname 0.0461 55 H16 -0.5559 2.9221 -4.0651 H 1 noname 0.0840 56 H17 6.5443 -12.3502 -0.1916 H 1 noname 0.0856 57 H18 8.2082 -9.8200 -3.3678 H 1 noname 0.0640 58 H19 -1.3859 -1.1777 1.1454 H 1 noname 0.0616 59 H20 2.6253 -0.2864 1.7657 H 1 noname 0.0616 60 H21 9.6559 -11.6667 -4.1848 H 1 noname 0.0639 61 H22 -0.0759 -2.9288 2.1060 H 1 noname 0.0294 62 H23 0.1985 -3.2590 0.2676 H 1 noname 0.0294 63 H24 2.3384 -2.7240 0.4661 H 1 noname 0.0294 64 H25 2.0866 -2.5035 2.3241 H 1 noname 0.0294 65 H26 9.4428 -13.8871 -2.8679 H 1 noname 0.0839 @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 2 34 26 31 1 35 27 32 1 36 28 33 1 37 30 34 1 38 31 35 2 39 32 36 1 40 32 37 1 41 33 38 1 42 33 36 1 43 34 39 2 44 35 39 1 45 37 38 1 46 6 40 1 47 8 41 1 48 9 42 1 49 12 43 1 50 13 44 1 51 15 45 1 52 21 46 1 53 23 47 1 54 25 48 1 55 25 49 1 56 25 50 1 57 27 51 1 58 27 52 1 59 28 53 1 60 28 54 1 61 29 55 1 62 30 56 1 63 31 57 1 64 32 58 1 65 33 59 1 66 35 60 1 67 37 61 1 68 37 62 1 69 38 63 1 70 38 64 1 71 39 65 1 @SUBSTRUCTURE 1 noname 1