@MOLECULE 178339 77 82 1 SMALL USER_CHARGES @ATOM 1 F1 -0.4176 2.4451 -7.5800 F 1 noname -0.1579 2 C1 0.7487 1.9858 -7.2317 C.2 1 noname 0.0542 3 C2 1.4697 1.1127 -8.1032 C.2 1 noname 0.0417 4 C3 1.3222 2.3502 -5.9715 C.2 1 noname 0.0296 5 N1 0.9774 0.9332 -9.3883 N.3 1 noname -0.1113 6 C4 2.6990 0.4698 -7.6764 C.2 1 noname -0.0111 7 C5 2.5975 1.8046 -5.6053 C.2 1 noname -0.0137 8 C6 1.8682 0.9467 -10.5095 C.2 1 noname 0.1225 9 C7 3.2535 0.8168 -6.4211 C.2 1 noname -0.0241 10 C8 3.2346 2.2404 -4.3854 C.2 1 noname 0.0740 11 O1 2.9947 1.4639 -10.3488 O.2 1 noname -0.2540 12 N2 1.5627 0.4126 -11.7964 N.3 1 noname -0.1207 13 N3 2.4204 2.3892 -3.3068 N.2 1 noname -0.2347 14 C9 4.6402 2.4999 -4.1793 C.2 1 noname 0.0430 15 C10 2.4731 0.3078 -12.8182 C.2 1 noname -0.0017 16 C11 2.8034 2.7399 -2.0571 C.2 1 noname 0.1041 17 C12 5.6308 2.4388 -5.2861 C.2 1 noname 0.0384 18 C13 5.0854 2.8250 -2.8740 C.2 1 noname 0.1077 19 C14 1.9444 -0.0597 -14.0941 C.2 1 noname 0.0301 20 C15 3.8900 0.5413 -12.7094 C.2 1 noname -0.0058 21 N4 4.1507 2.9249 -1.8847 N.2 1 noname -0.2059 22 N5 1.8490 2.8826 -1.0784 N.3 1 noname -0.0527 23 O2 5.7626 1.4375 -6.0226 O.2 1 noname -0.2883 24 N6 6.4417 3.6534 -5.4419 N.3 1 noname -0.0608 25 O3 6.4084 2.9597 -2.4817 O.3 1 noname -0.2253 26 N7 2.8229 -0.1536 -15.1522 N.2 1 noname -0.2191 27 C16 4.7850 0.4374 -13.8130 C.2 1 noname 0.0114 28 C17 0.5511 3.4863 -1.4426 C.3 1 noname 0.0325 29 C18 2.1598 2.4551 0.2822 C.3 1 noname 0.0325 30 C19 7.6230 3.7223 -4.5590 C.3 1 noname 0.0353 31 C20 6.1179 4.6723 -6.3612 C.3 1 noname 0.0034 32 C21 7.2336 3.9781 -3.0849 C.3 1 noname 0.0843 33 C22 4.1737 0.0804 -15.0415 C.2 1 noname 0.0576 34 C23 -0.2770 3.9628 -0.1933 C.3 1 noname 0.0713 35 C24 1.1440 3.0120 1.3526 C.3 1 noname 0.0713 36 C25 5.2081 5.6995 -5.6845 C.3 1 noname -0.0519 37 C26 8.5003 4.1696 -2.2485 C.3 1 noname -0.0342 38 C27 6.3826 5.2496 -3.0951 C.3 1 noname -0.0342 39 O4 4.9458 -0.0340 -16.1429 O.3 1 noname -0.2451 40 O5 0.6372 4.2862 0.8837 O.3 1 noname -0.3721 41 C28 -1.1056 2.8229 0.4267 C.3 1 noname -0.0229 42 C29 -0.1500 2.1786 1.4539 C.3 1 noname -0.0229 43 C30 5.0149 1.2204 -16.8049 C.3 1 noname 0.0440 44 H1 0.7968 3.0315 -5.3022 H 1 noname 0.0660 45 H2 -0.0161 0.7945 -9.5061 H 1 noname 0.1386 46 H3 3.2040 -0.2710 -8.2964 H 1 noname 0.0640 47 H4 4.1708 0.3312 -6.0881 H 1 noname 0.0630 48 H5 0.6298 0.0833 -11.9998 H 1 noname 0.1385 49 H6 0.8865 -0.2653 -14.2579 H 1 noname 0.0857 50 H7 4.3075 0.8111 -11.7394 H 1 noname 0.0641 51 H8 5.8563 0.6175 -13.7242 H 1 noname 0.0667 52 H9 0.8087 4.3763 -2.0167 H 1 noname 0.0462 53 H10 -0.0103 2.6785 -1.9121 H 1 noname 0.0462 54 H11 2.0492 1.3709 0.2602 H 1 noname 0.0462 55 H12 3.1325 2.8995 0.4930 H 1 noname 0.0462 56 H13 8.0745 2.7312 -4.6029 H 1 noname 0.0465 57 H14 8.1854 4.5928 -4.8967 H 1 noname 0.0465 58 H15 7.0640 5.1595 -6.5970 H 1 noname 0.0433 59 H16 5.5474 4.1797 -7.1487 H 1 noname 0.0433 60 H17 -0.8823 4.8193 -0.4900 H 1 noname 0.0616 61 H18 1.6651 3.0891 2.3068 H 1 noname 0.0616 62 H19 5.2934 5.6032 -4.6021 H 1 noname 0.0243 63 H20 5.5075 6.7036 -5.9847 H 1 noname 0.0243 64 H21 4.1751 5.5235 -5.9847 H 1 noname 0.0243 65 H22 8.2457 4.1311 -1.1894 H 1 noname 0.0260 66 H23 9.2119 3.3771 -2.4802 H 1 noname 0.0260 67 H24 8.9459 5.1370 -2.4802 H 1 noname 0.0260 68 H25 6.1767 5.5572 -2.0699 H 1 noname 0.0260 69 H26 6.9220 6.0437 -3.6113 H 1 noname 0.0260 70 H27 5.4428 5.0536 -3.6113 H 1 noname 0.0260 71 H28 -1.9344 3.2717 0.9744 H 1 noname 0.0294 72 H29 -1.3026 2.0893 -0.3550 H 1 noname 0.0294 73 H30 0.0761 1.1687 1.1120 H 1 noname 0.0294 74 H31 -0.5714 2.3363 2.4467 H 1 noname 0.0294 75 H32 5.0590 2.0197 -16.0652 H 1 noname 0.0535 76 H33 5.9081 1.2532 -17.4289 H 1 noname 0.0535 77 H34 4.1308 1.3511 -17.4289 H 1 noname 0.0535 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 2 7 5 8 1 8 6 9 2 9 7 10 1 10 7 9 1 11 8 11 2 12 8 12 1 13 10 13 2 14 10 14 1 15 12 15 1 16 13 16 1 17 14 17 1 18 14 18 2 19 15 19 2 20 15 20 1 21 16 21 2 22 16 22 1 23 17 23 2 24 17 24 1 25 18 25 1 26 18 21 1 27 19 26 1 28 20 27 2 29 22 28 1 30 22 29 1 31 24 30 1 32 24 31 1 33 25 32 1 34 26 33 2 35 27 33 1 36 28 34 1 37 29 35 1 38 30 32 1 39 31 36 1 40 32 37 1 41 32 38 1 42 33 39 1 43 34 40 1 44 34 41 1 45 35 42 1 46 35 40 1 47 39 43 1 48 41 42 1 49 4 44 1 50 5 45 1 51 6 46 1 52 9 47 1 53 12 48 1 54 19 49 1 55 20 50 1 56 27 51 1 57 28 52 1 58 28 53 1 59 29 54 1 60 29 55 1 61 30 56 1 62 30 57 1 63 31 58 1 64 31 59 1 65 34 60 1 66 35 61 1 67 36 62 1 68 36 63 1 69 36 64 1 70 37 65 1 71 37 66 1 72 37 67 1 73 38 68 1 74 38 69 1 75 38 70 1 76 41 71 1 77 41 72 1 78 42 73 1 79 42 74 1 80 43 75 1 81 43 76 1 82 43 77 1 @SUBSTRUCTURE 1 noname 1