@MOLECULE DB02864 77 80 1 SMALL USER_CHARGES @ATOM 1 O1 0.8541 1.5310 3.1907 O.2 1 noname -0.2607 2 C1 1.4942 0.9687 2.2760 C.2 1 noname 0.1242 3 N1 2.6228 1.3963 1.6102 N.2 1 noname -0.1619 4 C2 1.2504 -0.2921 1.6402 C.2 1 noname 0.0803 5 C3 2.9834 0.5424 0.7319 C.2 1 noname 0.0350 6 C4 2.1831 -0.5108 0.7207 C.2 1 noname 0.0337 7 C5 0.1704 -1.1774 1.9482 C.3 1 noname -0.0127 8 C6 4.0043 0.6853 -0.1243 C.2 1 noname 0.0011 9 C7 2.2998 -1.6622 -0.1193 C.3 1 noname -0.0372 10 C8 -1.0350 -0.8362 1.0698 C.3 1 noname 0.0377 11 C9 4.3185 1.8159 -0.8274 C.2 1 noname -0.0675 12 C10 -2.1377 -1.7400 1.3842 C.2 1 noname 0.1349 13 N2 5.4692 1.9245 -1.4850 N.3 1 noname -0.0417 14 C11 3.5763 2.9794 -1.0365 C.2 1 noname -0.0330 15 O2 -3.2253 -1.6339 0.7772 O.2 1 noname -0.2558 16 O3 -1.9827 -2.6903 2.3305 O.3 1 noname -0.2188 17 C12 5.4605 3.0548 -2.1440 C.2 1 noname -0.0733 18 C13 4.3545 3.7877 -1.8562 C.2 1 noname -0.0246 19 C14 2.3428 3.2640 -0.5392 C.2 1 noname -0.0546 20 C15 6.3887 3.4095 -3.0334 C.2 1 noname -0.0311 21 C16 4.0475 5.1403 -2.3121 C.3 1 noname -0.0375 22 C17 1.5150 4.0488 -1.2230 C.2 1 noname -0.0814 23 C18 7.4616 2.6492 -3.4593 C.2 1 noname -0.0931 24 N3 8.5185 3.2454 -3.9957 N.3 1 noname -0.0699 25 C19 7.6361 1.2606 -3.4864 C.2 1 noname -0.0174 26 C20 9.3608 2.3017 -4.4101 C.2 1 noname -0.1127 27 C21 8.8691 1.0364 -4.0799 C.2 1 noname -0.0208 28 C22 6.7700 0.3199 -3.0234 C.2 1 noname -0.0509 29 C23 10.4193 2.5532 -5.2440 C.2 1 noname -0.0055 30 C24 9.5171 -0.2513 -4.3111 C.3 1 noname 0.0111 31 C25 6.7258 -0.8812 -3.5929 C.2 1 noname -0.0809 32 C26 10.3874 3.4965 -6.2074 C.2 1 noname 0.0246 33 N4 9.4212 4.3139 -6.4720 N.2 1 noname -0.2048 34 C27 11.2753 3.5827 -7.1635 C.2 1 noname 0.0200 35 C28 9.6279 4.8897 -7.5980 C.2 1 noname 0.0203 36 C29 10.7996 4.4399 -8.0554 C.2 1 noname 0.0344 37 C30 12.5216 2.8851 -7.2334 C.3 1 noname -0.0372 38 O4 8.8344 5.7610 -8.1925 O.3 1 noname -0.2594 39 C31 11.4269 4.8152 -9.2844 C.3 1 noname -0.0140 40 C32 10.9727 3.8698 -10.3984 C.3 1 noname 0.0377 41 C33 11.6131 4.2530 -11.6532 C.2 1 noname 0.1349 42 O5 11.3785 3.6072 -12.6974 O.2 1 noname -0.2558 43 O6 12.4588 5.3048 -11.6858 O.3 1 noname -0.2188 44 H1 0.5181 -2.1720 1.6691 H 1 noname 0.0323 45 H2 -0.0974 -0.9641 2.9830 H 1 noname 0.0323 46 H3 4.6336 -0.1942 -0.2607 H 1 noname 0.0662 47 H4 2.3903 -2.5553 0.4989 H 1 noname 0.0280 48 H5 1.4136 -1.7441 -0.7486 H 1 noname 0.0280 49 H6 3.1845 -1.5647 -0.7486 H 1 noname 0.0280 50 H7 -1.3752 0.1606 1.3504 H 1 noname 0.0376 51 H8 -0.7597 -1.0473 0.0365 H 1 noname 0.0376 52 H9 6.2270 1.2568 -1.4841 H 1 noname 0.1342 53 H10 -2.0481 -2.2894 3.2003 H 1 noname 0.2213 54 H11 2.0142 2.8586 0.4177 H 1 noname 0.0623 55 H12 6.2589 4.4088 -3.4489 H 1 noname 0.0659 56 H13 3.9000 5.7898 -1.4493 H 1 noname 0.0280 57 H14 4.8745 5.5174 -2.9137 H 1 noname 0.0280 58 H15 3.1387 5.1234 -2.9137 H 1 noname 0.0280 59 H16 1.8252 5.0555 -1.5033 H 1 noname 0.0538 60 H17 0.5263 3.6854 -1.5033 H 1 noname 0.0538 61 H18 8.6575 4.2427 -4.0747 H 1 noname 0.1528 62 H19 6.1039 0.5308 -2.1867 H 1 noname 0.0623 63 H20 11.3351 1.9722 -5.1352 H 1 noname 0.0665 64 H21 9.7516 -0.7171 -3.3539 H 1 noname 0.0280 65 H22 8.8469 -0.8992 -4.8759 H 1 noname 0.0280 66 H23 10.4368 -0.0990 -4.8759 H 1 noname 0.0280 67 H24 5.7644 -1.3387 -3.8263 H 1 noname 0.0538 68 H25 7.6510 -1.4080 -3.8263 H 1 noname 0.0538 69 H26 12.8821 2.6833 -6.2247 H 1 noname 0.0280 70 H27 12.3817 1.9435 -7.7643 H 1 noname 0.0280 71 H28 13.2511 3.4967 -7.7643 H 1 noname 0.0280 72 H29 8.3675 6.2736 -7.5285 H 1 noname 0.2199 73 H30 11.0485 5.8111 -9.5145 H 1 noname 0.0323 74 H31 12.4945 4.6606 -9.1278 H 1 noname 0.0323 75 H32 11.3502 2.8753 -10.1606 H 1 noname 0.0376 76 H33 9.9042 4.0259 -10.5473 H 1 noname 0.0376 77 H34 12.6729 5.5712 -10.7886 H 1 noname 0.2213 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 2 5 4 6 2 6 4 7 1 7 5 8 1 8 5 6 1 9 6 9 1 10 7 10 1 11 8 11 2 12 10 12 1 13 11 13 1 14 11 14 1 15 12 15 2 16 12 16 1 17 13 17 1 18 14 18 2 19 14 19 1 20 17 20 2 21 17 18 1 22 18 21 1 23 19 22 2 24 20 23 1 25 23 24 1 26 23 25 2 27 24 26 1 28 25 27 1 29 25 28 1 30 26 29 1 31 26 27 2 32 27 30 1 33 28 31 2 34 29 32 2 35 32 33 1 36 32 34 1 37 33 35 2 38 34 36 2 39 34 37 1 40 35 38 1 41 35 36 1 42 36 39 1 43 39 40 1 44 40 41 1 45 41 42 2 46 41 43 1 47 7 44 1 48 7 45 1 49 8 46 1 50 9 47 1 51 9 48 1 52 9 49 1 53 10 50 1 54 10 51 1 55 13 52 1 56 16 53 1 57 19 54 1 58 20 55 1 59 21 56 1 60 21 57 1 61 21 58 1 62 22 59 1 63 22 60 1 64 24 61 1 65 28 62 1 66 29 63 1 67 30 64 1 68 30 65 1 69 30 66 1 70 31 67 1 71 31 68 1 72 37 69 1 73 37 70 1 74 37 71 1 75 38 72 1 76 39 73 1 77 39 74 1 78 40 75 1 79 40 76 1 80 43 77 1 @SUBSTRUCTURE 1 noname 1