@MOLECULE 178358 74 79 1 SMALL USER_CHARGES @ATOM 1 F1 -0.4383 2.3795 -7.6606 F 1 noname -0.1579 2 C1 0.7394 1.9703 -7.2890 C.2 1 noname 0.0542 3 C2 1.5484 1.1675 -8.1626 C.2 1 noname 0.0417 4 C3 1.2589 2.3086 -6.0020 C.2 1 noname 0.0296 5 N1 1.0480 1.0389 -9.4369 N.3 1 noname -0.1113 6 C4 2.7962 0.5777 -7.7391 C.2 1 noname -0.0111 7 C5 2.5708 1.8307 -5.6229 C.2 1 noname -0.0137 8 C6 1.9216 1.0721 -10.5620 C.2 1 noname 0.1235 9 C7 3.2776 0.9058 -6.4588 C.2 1 noname -0.0241 10 C8 3.2275 2.2581 -4.4118 C.2 1 noname 0.0740 11 O1 3.1094 1.4332 -10.4163 O.2 1 noname -0.2539 12 N2 1.4542 0.7003 -11.8370 N.3 1 noname -0.1116 13 N3 2.4104 2.3744 -3.3354 N.2 1 noname -0.2347 14 C9 4.6271 2.5267 -4.2248 C.2 1 noname 0.0430 15 C10 2.2564 0.0871 -12.7528 C.2 1 noname 0.0311 16 C11 2.8079 2.7016 -2.0858 C.2 1 noname 0.1041 17 C12 5.6050 2.4646 -5.3495 C.2 1 noname 0.0384 18 C13 5.0827 2.8408 -2.9133 C.2 1 noname 0.1077 19 C14 1.8192 -0.1668 -14.0363 C.2 1 noname 0.0439 20 C15 3.5768 -0.3766 -12.7093 C.2 1 noname -0.0558 21 N4 4.1496 2.9093 -1.9172 N.2 1 noname -0.2059 22 N5 1.8574 2.8239 -1.0843 N.3 1 noname -0.0527 23 O2 5.7745 1.4481 -6.0570 O.2 1 noname -0.2883 24 N6 6.3485 3.7150 -5.5430 N.3 1 noname -0.0608 25 O3 6.4245 2.9821 -2.5651 O.3 1 noname -0.2253 26 N7 2.8652 -0.6388 -14.7245 N.2 1 noname -0.2894 27 N8 3.8981 -0.7613 -13.9547 N.3 1 noname -0.0200 28 C16 0.5579 3.4299 -1.4241 C.3 1 noname 0.0325 29 C17 2.1948 2.3911 0.2793 C.3 1 noname 0.0325 30 C18 7.5760 3.7031 -4.7233 C.3 1 noname 0.0353 31 C19 5.9492 4.7716 -6.3871 C.3 1 noname 0.0034 32 C20 7.2751 3.9583 -3.2249 C.3 1 noname 0.0843 33 C21 5.1654 -1.2270 -14.3612 C.3 1 noname -0.0377 34 C22 -0.2522 3.9003 -0.1607 C.3 1 noname 0.0713 35 C23 1.1944 2.9456 1.3645 C.3 1 noname 0.0713 36 C24 5.0804 5.7537 -5.5987 C.3 1 noname -0.0519 37 C25 8.5911 4.0907 -2.4558 C.3 1 noname -0.0342 38 C26 6.4897 5.2708 -3.1874 C.3 1 noname -0.0342 39 O4 0.6816 4.2185 0.9013 O.3 1 noname -0.3721 40 C27 -1.0668 2.7543 0.4651 C.3 1 noname -0.0229 41 C28 -0.0993 2.1141 1.4836 C.3 1 noname -0.0229 42 H1 0.6656 2.9199 -5.3220 H 1 noname 0.0660 43 H2 0.0507 0.9216 -9.5452 H 1 noname 0.1386 44 H3 3.3642 -0.1023 -8.3741 H 1 noname 0.0640 45 H4 4.2013 0.4418 -6.1132 H 1 noname 0.0630 46 H5 0.4982 0.8821 -12.1075 H 1 noname 0.1386 47 H6 0.8170 -0.0193 -14.4386 H 1 noname 0.0873 48 H7 4.2437 -0.4294 -11.8488 H 1 noname 0.0826 49 H8 0.8091 4.3226 -1.9969 H 1 noname 0.0462 50 H9 -0.0104 2.6252 -1.8904 H 1 noname 0.0462 51 H10 2.0853 1.3068 0.2606 H 1 noname 0.0462 52 H11 3.1693 2.8371 0.4780 H 1 noname 0.0462 53 H12 7.9668 2.6887 -4.8039 H 1 noname 0.0465 54 H13 8.1690 4.5454 -5.0796 H 1 noname 0.0465 55 H14 6.8710 5.2819 -6.6663 H 1 noname 0.0433 56 H15 5.3284 4.3090 -7.1544 H 1 noname 0.0433 57 H16 5.7700 -1.4491 -13.4819 H 1 noname 0.0453 58 H17 5.0460 -2.1312 -14.9579 H 1 noname 0.0453 59 H18 5.6598 -0.4605 -14.9579 H 1 noname 0.0453 60 H19 -0.8654 4.7569 -0.4406 H 1 noname 0.0616 61 H20 1.7287 3.0207 2.3116 H 1 noname 0.0616 62 H21 5.2249 5.5903 -4.5307 H 1 noname 0.0243 63 H22 5.3652 6.7749 -5.8519 H 1 noname 0.0243 64 H23 4.0320 5.5955 -5.8519 H 1 noname 0.0243 65 H24 8.3896 4.0704 -1.3848 H 1 noname 0.0260 66 H25 9.2497 3.2625 -2.7173 H 1 noname 0.0260 67 H26 9.0715 5.0335 -2.7173 H 1 noname 0.0260 68 H27 6.3161 5.5609 -2.1512 H 1 noname 0.0260 69 H28 7.0604 6.0503 -3.6922 H 1 noname 0.0260 70 H29 5.5330 5.1363 -3.6922 H 1 noname 0.0260 71 H30 -1.8939 3.1969 1.0202 H 1 noname 0.0294 72 H31 -1.2655 2.0206 -0.3162 H 1 noname 0.0294 73 H32 0.1221 1.1025 1.1432 H 1 noname 0.0294 74 H33 -0.5091 2.2761 2.4805 H 1 noname 0.0294 @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 22 28 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 29 35 1 38 30 32 1 39 31 36 1 40 32 37 1 41 32 38 1 42 34 39 1 43 34 40 1 44 35 41 1 45 35 39 1 46 40 41 1 47 4 42 1 48 5 43 1 49 6 44 1 50 9 45 1 51 12 46 1 52 19 47 1 53 20 48 1 54 28 49 1 55 28 50 1 56 29 51 1 57 29 52 1 58 30 53 1 59 30 54 1 60 31 55 1 61 31 56 1 62 33 57 1 63 33 58 1 64 33 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 40 71 1 77 40 72 1 78 41 73 1 79 41 74 1 @SUBSTRUCTURE 1 noname 1