@MOLECULE 178281 73 78 1 SMALL USER_CHARGES @ATOM 1 F1 -0.5321 2.3288 -7.5226 F 1 noname -0.1579 2 C1 0.6574 1.9128 -7.1991 C.2 1 noname 0.0542 3 C2 1.3986 1.0807 -8.0934 C.2 1 noname 0.0417 4 C3 1.2364 2.2845 -5.9435 C.2 1 noname 0.0296 5 N1 0.8928 0.8974 -9.3727 N.3 1 noname -0.1113 6 C4 2.6598 0.4830 -7.6948 C.2 1 noname -0.0111 7 C5 2.5386 1.7866 -5.6050 C.2 1 noname -0.0137 8 C6 1.7636 0.9611 -10.5077 C.2 1 noname 0.1225 9 C7 3.2204 0.8366 -6.4441 C.2 1 noname -0.0241 10 C8 3.1777 2.2327 -4.3899 C.2 1 noname 0.0739 11 O1 2.8709 1.5216 -10.3583 O.2 1 noname -0.2540 12 N2 1.4588 0.4311 -11.7964 N.3 1 noname -0.1199 13 N3 2.3761 2.3348 -3.2965 N.2 1 noname -0.2347 14 C9 4.5749 2.5465 -4.2029 C.2 1 noname 0.0430 15 C10 2.3556 0.3761 -12.8340 C.2 1 noname 0.0006 16 C11 2.7651 2.6853 -2.0486 C.2 1 noname 0.1041 17 C12 5.5487 2.5396 -5.3261 C.2 1 noname 0.0378 18 C13 5.0281 2.8732 -2.9007 C.2 1 noname 0.1076 19 C14 1.8212 0.0034 -14.1060 C.2 1 noname 0.0192 20 C15 3.7635 0.6656 -12.7448 C.2 1 noname -0.0188 21 N4 4.1065 2.9227 -1.8954 N.2 1 noname -0.2059 22 N5 1.8221 2.7768 -1.0529 N.3 1 noname -0.0527 23 O2 5.7086 1.5536 -6.0777 O.2 1 noname -0.2885 24 N6 6.3072 3.7879 -5.4789 N.3 1 noname -0.0628 25 O3 6.3509 3.0566 -2.5279 O.3 1 noname -0.2253 26 N7 2.6852 -0.0415 -15.1792 N.2 1 noname -0.2561 27 C16 4.6436 0.6120 -13.8639 C.2 1 noname -0.0271 28 C17 0.4950 3.3317 -1.3884 C.3 1 noname 0.0325 29 C18 2.1724 2.3453 0.2968 C.3 1 noname 0.0325 30 C19 7.4992 3.8937 -4.6142 C.3 1 noname 0.0351 31 C20 5.9273 4.8042 -6.3794 C.3 1 noname -0.0053 32 C21 7.1241 4.1151 -3.1308 C.3 1 noname 0.0843 33 C22 4.0270 0.2458 -15.0870 C.2 1 noname -0.0027 34 C23 -0.3309 3.7586 -0.1198 C.3 1 noname 0.0713 35 C24 1.1528 2.8472 1.3905 C.3 1 noname 0.0713 36 C25 8.3958 4.3474 -2.3124 C.3 1 noname -0.0342 37 C26 6.2224 5.3510 -3.1107 C.3 1 noname -0.0342 38 C27 4.8466 0.1709 -16.2929 C.3 1 noname 0.0304 39 O4 0.5872 4.1055 0.9466 O.3 1 noname -0.3721 40 C28 -1.1024 2.5784 0.4984 C.3 1 noname -0.0229 41 C29 -0.1047 1.9607 1.5016 C.3 1 noname -0.0229 42 H1 0.6951 2.9355 -5.2570 H 1 noname 0.0660 43 H2 -0.0961 0.7199 -9.4764 H 1 noname 0.1386 44 H3 3.1840 -0.2289 -8.3325 H 1 noname 0.0640 45 H4 4.1620 0.3845 -6.1322 H 1 noname 0.0630 46 H5 0.5367 0.0667 -11.9892 H 1 noname 0.1385 47 H6 0.7700 -0.2430 -14.2555 H 1 noname 0.0856 48 H7 4.1858 0.9400 -11.7781 H 1 noname 0.0640 49 H8 5.7082 0.8343 -13.7900 H 1 noname 0.0642 50 H9 0.7069 4.2386 -1.9548 H 1 noname 0.0462 51 H10 -0.0410 2.5078 -1.8593 H 1 noname 0.0462 52 H11 2.1053 1.2579 0.2623 H 1 noname 0.0462 53 H12 3.1297 2.8262 0.4978 H 1 noname 0.0462 54 H13 7.9895 2.9223 -4.6783 H 1 noname 0.0465 55 H14 8.0203 4.7905 -4.9494 H 1 noname 0.0465 56 H15 5.5996 5.6808 -5.8208 H 1 noname 0.0399 57 H16 6.7779 5.0702 -7.0069 H 1 noname 0.0399 58 H17 5.1107 4.4470 -7.0069 H 1 noname 0.0399 59 H18 -0.9752 4.5935 -0.3954 H 1 noname 0.0616 60 H19 1.6860 2.9334 2.3372 H 1 noname 0.0616 61 H20 8.1570 4.3038 -1.2497 H 1 noname 0.0260 62 H21 9.1281 3.5765 -2.5522 H 1 noname 0.0260 63 H22 8.8082 5.3275 -2.5522 H 1 noname 0.0260 64 H23 6.0162 5.6335 -2.0783 H 1 noname 0.0260 65 H24 6.7232 6.1745 -3.6197 H 1 noname 0.0260 66 H25 5.2853 5.1253 -3.6197 H 1 noname 0.0260 67 H26 5.0210 -0.8740 -16.5495 H 1 noname 0.0295 68 H27 4.3293 0.6655 -17.1151 H 1 noname 0.0295 69 H28 5.8015 0.6655 -16.1145 H 1 noname 0.0295 70 H29 -1.9394 2.9862 1.0651 H 1 noname 0.0294 71 H30 -1.2825 1.8472 -0.2896 H 1 noname 0.0294 72 H31 0.1563 0.9651 1.1428 H 1 noname 0.0294 73 H32 -0.5156 2.0887 2.5030 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 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 32 36 1 40 32 37 1 41 33 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 27 49 1 55 28 50 1 56 28 51 1 57 29 52 1 58 29 53 1 59 30 54 1 60 30 55 1 61 31 56 1 62 31 57 1 63 31 58 1 64 34 59 1 65 35 60 1 66 36 61 1 67 36 62 1 68 36 63 1 69 37 64 1 70 37 65 1 71 37 66 1 72 38 67 1 73 38 68 1 74 38 69 1 75 40 70 1 76 40 71 1 77 41 72 1 78 41 73 1 @SUBSTRUCTURE 1 noname 1