@MOLECULE 178397 73 77 1 SMALL USER_CHARGES @ATOM 1 F1 6.0164 -1.7632 -1.1307 F 1 noname -0.1579 2 C1 4.7766 -1.8273 -1.5198 C.2 1 noname 0.0542 3 C2 4.3677 -2.7943 -2.5223 C.2 1 noname 0.0417 4 C3 3.8092 -0.9587 -0.9745 C.2 1 noname 0.0296 5 N1 5.1807 -3.7565 -3.0240 N.3 1 noname -0.1106 6 C4 3.0451 -2.8529 -3.0476 C.2 1 noname -0.0111 7 C5 2.4576 -1.0521 -1.4636 C.2 1 noname -0.0137 8 C6 6.2013 -4.2620 -2.2151 C.2 1 noname 0.1282 9 C7 2.0923 -1.9545 -2.5215 C.2 1 noname -0.0241 10 C8 1.4743 -0.1994 -0.8685 C.2 1 noname 0.0740 11 O1 6.3390 -3.8177 -1.0549 O.2 1 noname -0.2528 12 N2 7.0660 -5.2474 -2.6724 N.3 1 noname -0.0943 13 N3 1.9281 1.0109 -0.4885 N.2 1 noname -0.2345 14 C9 0.0897 -0.4436 -0.6379 C.2 1 noname 0.0432 15 C10 8.2488 -5.4267 -2.0404 C.2 1 noname 0.0465 16 C11 1.1882 1.9964 0.0607 C.2 1 noname 0.1043 17 C12 -0.5759 -1.7102 -0.9983 C.2 1 noname 0.0385 18 C13 -0.6808 0.5447 0.0483 C.2 1 noname 0.1077 19 N4 9.0178 -6.4434 -2.4132 N.2 1 noname -0.2120 20 C14 8.8958 -4.6508 -1.0559 C.2 1 noname -0.0569 21 N5 -0.1153 1.7442 0.3401 N.2 1 noname -0.2057 22 N6 1.8697 3.1103 0.4414 N.3 1 noname -0.0512 23 O2 -0.8496 -2.0758 -2.1619 O.2 1 noname -0.2883 24 N7 -0.8682 -2.4777 0.2257 N.3 1 noname -0.0608 25 O3 -1.9932 0.3740 0.4419 O.3 1 noname -0.2253 26 C15 10.2046 -6.1810 -1.8561 C.2 1 noname -0.0397 27 N8 10.1497 -5.1018 -1.0541 N.3 1 noname -0.0456 28 C16 1.8575 3.5840 1.8412 C.3 1 noname 0.0380 29 C17 2.7344 3.7011 -0.5726 C.3 1 noname 0.0299 30 C18 -2.1324 -2.0652 0.8764 C.3 1 noname 0.0353 31 C19 -0.0318 -3.4974 0.7244 C.3 1 noname 0.0034 32 C20 -2.1355 -0.6309 1.4684 C.3 1 noname 0.0843 33 C21 11.2294 -4.5459 -0.3376 C.3 1 noname -0.0632 34 C22 3.2184 4.2671 2.2256 C.3 1 noname 0.0625 35 C23 1.6018 2.5370 2.9529 C.3 1 noname -0.0468 36 C24 4.1866 3.5882 -0.0308 C.3 1 noname 0.0600 37 C25 0.9914 -2.8923 1.6876 C.3 1 noname -0.0519 38 C26 -3.4400 -0.3977 2.2332 C.3 1 noname -0.0342 39 C27 -0.9079 -0.5197 2.3748 C.3 1 noname -0.0342 40 O4 4.3535 3.8629 1.3958 O.3 1 noname -0.3783 41 H1 4.0954 -0.2425 -0.2042 H 1 noname 0.0660 42 H2 5.0313 -4.0851 -3.9673 H 1 noname 0.1386 43 H3 2.7708 -3.5629 -3.8278 H 1 noname 0.0640 44 H4 1.0814 -1.9577 -2.9292 H 1 noname 0.0630 45 H5 6.8352 -5.8323 -3.4628 H 1 noname 0.1401 46 H6 8.5031 -3.8572 -0.4203 H 1 noname 0.0825 47 H7 11.1032 -6.7720 -2.0334 H 1 noname 0.1015 48 H8 0.9874 4.2362 1.7663 H 1 noname 0.0493 49 H9 2.6464 3.0703 -1.4572 H 1 noname 0.0459 50 H10 2.4678 4.7565 -0.6271 H 1 noname 0.0459 51 H11 -2.8687 -2.0688 0.0727 H 1 noname 0.0465 52 H12 -2.2424 -2.7472 1.7195 H 1 noname 0.0465 53 H13 -0.6876 -4.1553 1.2947 H 1 noname 0.0433 54 H14 0.5041 -3.8812 -0.1437 H 1 noname 0.0433 55 H15 11.0433 -4.6417 0.7321 H 1 noname 0.0436 56 H16 12.1472 -5.0743 -0.5955 H 1 noname 0.0436 57 H17 11.3323 -3.4918 -0.5955 H 1 noname 0.0436 58 H18 3.1076 5.3336 2.0297 H 1 noname 0.0582 59 H19 3.4789 3.9209 3.2258 H 1 noname 0.0582 60 H20 1.6976 1.5342 2.5365 H 1 noname 0.0247 61 H21 2.3312 2.6699 3.7518 H 1 noname 0.0247 62 H22 0.5966 2.6699 3.3528 H 1 noname 0.0247 63 H23 4.4795 2.5438 -0.1382 H 1 noname 0.0580 64 H24 4.7651 4.3698 -0.5232 H 1 noname 0.0580 65 H25 0.6776 -3.0779 2.7148 H 1 noname 0.0243 66 H26 1.9658 -3.3501 1.5170 H 1 noname 0.0243 67 H27 1.0598 -1.8179 1.5170 H 1 noname 0.0243 68 H28 -3.2441 -0.4327 3.3048 H 1 noname 0.0260 69 H29 -3.8459 0.5790 1.9697 H 1 noname 0.0260 70 H30 -4.1592 -1.1732 1.9697 H 1 noname 0.0260 71 H31 -1.2228 -0.5483 3.4180 H 1 noname 0.0260 72 H32 -0.2330 -1.3522 2.1761 H 1 noname 0.0260 73 H33 -0.3935 0.4205 2.1761 H 1 noname 0.0260 @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 1 20 15 20 2 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 2 28 20 27 1 29 28 22 1 30 22 29 1 31 24 30 1 32 24 31 1 33 25 32 1 34 26 27 1 35 27 33 1 36 28 34 1 37 28 35 1 38 29 36 1 39 30 32 1 40 31 37 1 41 32 38 1 42 32 39 1 43 34 40 1 44 36 40 1 45 4 41 1 46 5 42 1 47 6 43 1 48 9 44 1 49 12 45 1 50 20 46 1 51 26 47 1 52 28 48 1 53 29 49 1 54 29 50 1 55 30 51 1 56 30 52 1 57 31 53 1 58 31 54 1 59 33 55 1 60 33 56 1 61 33 57 1 62 34 58 1 63 34 59 1 64 35 60 1 65 35 61 1 66 35 62 1 67 36 63 1 68 36 64 1 69 37 65 1 70 37 66 1 71 37 67 1 72 38 68 1 73 38 69 1 74 38 70 1 75 39 71 1 76 39 72 1 77 39 73 1 @SUBSTRUCTURE 1 noname 1