@MOLECULE 50303287 74 80 1 SMALL USER_CHARGES @ATOM 1 O1 2.8102 3.9200 -9.8581 O.2 1 noname -0.2543 2 C1 1.6876 4.4699 -9.8542 C.2 1 noname 0.1206 3 N1 1.2640 5.1343 -11.0030 N.3 1 noname -0.1243 4 N2 0.9021 4.3933 -8.6903 N.3 1 noname -0.1234 5 C2 2.1358 5.4136 -11.9968 C.2 1 noname -0.0216 6 C3 1.5176 3.9758 -7.5547 C.2 1 noname -0.0033 7 C4 1.4710 6.0043 -13.0927 C.2 1 noname 0.0191 8 C5 3.5634 5.2036 -12.0097 C.2 1 noname -0.0182 9 C6 2.8674 4.3578 -7.1962 C.2 1 noname -0.0218 10 C7 0.7291 3.0880 -6.7648 C.2 1 noname -0.0218 11 N3 2.2551 6.3138 -14.1624 N.2 1 noname -0.2575 12 C8 4.3509 5.5349 -13.1329 C.2 1 noname -0.0258 13 C9 3.4430 3.8034 -6.0403 C.2 1 noname -0.0118 14 C10 1.3147 2.5419 -5.5942 C.2 1 noname -0.0118 15 C11 3.6175 6.0768 -14.2365 C.2 1 noname 0.0252 16 C12 2.6655 2.9016 -5.2424 C.2 1 noname -0.0180 17 N4 4.2123 6.2824 -15.4664 N.3 1 noname -0.0971 18 C13 3.2504 2.3967 -4.0494 C.2 1 noname 0.0745 19 C14 4.9509 7.4978 -15.8034 C.3 1 noname 0.0281 20 C15 4.0009 5.2662 -16.4952 C.3 1 noname 0.0281 21 N5 2.5142 1.6649 -3.1622 N.2 1 noname -0.2585 22 N6 4.5495 2.6595 -3.7149 N.2 1 noname -0.2430 23 C16 4.4176 8.1215 -17.1418 C.3 1 noname 0.0599 24 C17 3.2611 5.8848 -17.7362 C.3 1 noname 0.0599 25 C18 2.9477 1.1852 -1.9597 C.2 1 noname 0.0576 26 C19 5.0671 2.2123 -2.5571 C.2 1 noname 0.1130 27 O2 3.3212 7.3715 -17.7536 O.3 1 noname -0.3786 28 N7 2.0438 0.5285 -1.1453 N.3 1 noname -0.0865 29 C20 4.3094 1.4734 -1.6636 C.2 1 noname -0.0170 30 N8 6.3004 2.3823 -2.0685 N.3 1 noname 0.0463 31 C21 0.6478 1.0024 -1.1539 C.3 1 noname 0.0310 32 C22 2.4876 -0.5752 -0.2856 C.3 1 noname 0.0310 33 C23 5.1672 1.2064 -0.6036 C.2 1 noname 0.0332 34 N9 6.3468 1.7813 -0.9190 N.2 1 noname -0.2893 35 C24 7.3549 3.0845 -2.6874 C.3 1 noname -0.0146 36 C25 -0.0981 0.6608 0.1825 C.3 1 noname 0.0713 37 C26 1.5683 -0.7302 0.9797 C.3 1 noname 0.0713 38 C27 7.3106 4.5527 -2.2591 C.3 1 noname -0.0473 39 O3 0.8870 0.5250 1.2375 O.3 1 noname -0.3721 40 C28 -0.7205 -0.7466 0.1366 C.3 1 noname -0.0229 41 C29 0.3816 -1.6696 0.7015 C.3 1 noname -0.0229 42 H1 0.3023 5.4203 -11.1182 H 1 noname 0.1385 43 H2 -0.0791 4.6321 -8.6704 H 1 noname 0.1385 44 H3 0.4012 6.2120 -13.1121 H 1 noname 0.0857 45 H4 4.0650 4.7795 -11.1398 H 1 noname 0.0641 46 H5 3.4481 5.0602 -7.7941 H 1 noname 0.0639 47 H6 -0.2925 2.8341 -7.0477 H 1 noname 0.0639 48 H7 5.4305 5.3853 -13.1467 H 1 noname 0.0656 49 H8 4.4658 4.0658 -5.7698 H 1 noname 0.0630 50 H9 0.7360 1.8566 -4.9750 H 1 noname 0.0630 51 H10 4.7297 8.1991 -14.9988 H 1 noname 0.0459 52 H11 5.9765 7.1708 -15.9748 H 1 noname 0.0459 53 H12 4.9998 4.9703 -16.8156 H 1 noname 0.0459 54 H13 3.3346 4.5327 -16.0411 H 1 noname 0.0459 55 H14 3.9796 9.0882 -16.8935 H 1 noname 0.0580 56 H15 5.2270 8.0606 -17.8694 H 1 noname 0.0580 57 H16 3.8063 5.5683 -18.6253 H 1 noname 0.0580 58 H17 2.2030 5.6448 -17.6315 H 1 noname 0.0580 59 H18 0.7173 2.0882 -1.2188 H 1 noname 0.0462 60 H19 0.1620 0.4388 -1.9503 H 1 noname 0.0462 61 H20 2.3659 -1.4728 -0.8920 H 1 noname 0.0462 62 H21 3.4784 -0.2826 0.0620 H 1 noname 0.0462 63 H22 4.9538 0.6484 0.3081 H 1 noname 0.0865 64 H23 8.2685 2.6421 -2.2901 H 1 noname 0.0487 65 H24 7.1459 3.0358 -3.7560 H 1 noname 0.0487 66 H25 -0.8228 1.4464 0.3965 H 1 noname 0.0616 67 H26 2.1890 -1.0382 1.8211 H 1 noname 0.0616 68 H27 7.3088 4.6138 -1.1708 H 1 noname 0.0247 69 H28 8.1854 5.0719 -2.6507 H 1 noname 0.0247 70 H29 6.4062 5.0182 -2.6507 H 1 noname 0.0247 71 H30 -1.5602 -0.7629 0.8314 H 1 noname 0.0294 72 H31 -0.8741 -1.0095 -0.9101 H 1 noname 0.0294 73 H32 0.6803 -2.3570 -0.0899 H 1 noname 0.0294 74 H33 0.0341 -2.0584 1.6587 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 12 48 1 55 13 49 1 56 14 50 1 57 19 51 1 58 19 52 1 59 20 53 1 60 20 54 1 61 23 55 1 62 23 56 1 63 24 57 1 64 24 58 1 65 31 59 1 66 31 60 1 67 32 61 1 68 32 62 1 69 33 63 1 70 35 64 1 71 35 65 1 72 36 66 1 73 37 67 1 74 38 68 1 75 38 69 1 76 38 70 1 77 40 71 1 78 40 72 1 79 41 73 1 80 41 74 1 @SUBSTRUCTURE 1 noname 1