@MOLECULE 174501 74 78 1 SMALL USER_CHARGES @ATOM 1 F1 6.3295 3.3322 2.7073 F 1 noname -0.1625 2 C1 5.1014 2.9052 2.6632 C.2 1 noname 0.0406 3 C2 4.3145 3.2194 1.5106 C.2 1 noname 0.0124 4 C3 4.6070 2.1458 3.7694 C.2 1 noname 0.0025 5 C4 2.9671 2.7557 1.4720 C.2 1 noname -0.0078 6 C5 4.8750 3.9924 0.4061 C.3 1 noname 0.0263 7 C6 3.2604 1.6857 3.7104 C.2 1 noname -0.0158 8 C7 2.4209 1.9910 2.5695 C.2 1 noname -0.0301 9 N1 6.0257 3.2828 -0.1507 N.3 1 noname -0.2995 10 C8 1.0513 1.5924 2.4959 C.2 1 noname 0.0302 11 C9 6.5870 4.0569 -1.2567 C.3 1 noname 0.0040 12 C10 5.6002 1.9724 -0.6396 C.3 1 noname -0.0127 13 N2 0.4513 1.3905 1.2671 N.2 1 noname -0.2035 14 C11 0.2516 1.4529 3.6786 C.2 1 noname -0.0094 15 C12 7.0323 5.4283 -0.7450 C.3 1 noname -0.0498 16 C13 7.7912 3.3143 -1.8394 C.3 1 noname -0.0498 17 C14 -0.8602 1.0754 1.0978 C.2 1 noname 0.0514 18 C15 -1.0920 1.1055 3.5607 C.2 1 noname -0.0134 19 N3 -1.4299 0.9586 -0.1419 N.2 1 noname -0.2299 20 C16 -1.6468 0.9097 2.2690 C.2 1 noname -0.0109 21 C17 -2.7566 0.6544 -0.3074 C.2 1 noname 0.0954 22 C18 -2.9956 0.5854 2.0543 C.2 1 noname 0.0567 23 N4 -3.4800 0.4677 0.8102 N.2 1 noname -0.2366 24 N5 -3.4667 0.5475 -1.4749 N.3 1 noname -0.0528 25 N6 -3.9089 0.4971 2.9964 N.3 1 noname -0.0852 26 C19 -3.3007 1.5561 -2.5066 C.3 1 noname 0.0380 27 C20 -4.5110 -0.4718 -1.5857 C.3 1 noname 0.0299 28 C21 -4.1618 -0.7528 3.6461 C.3 1 noname 0.0365 29 C22 -4.7227 1.6585 3.1339 C.3 1 noname 0.0284 30 C23 -4.6710 2.0579 -3.0697 C.3 1 noname 0.0625 31 C24 -2.4736 1.0426 -3.6965 C.3 1 noname -0.0468 32 C25 -5.8901 0.1926 -1.8756 C.3 1 noname 0.0600 33 C26 -5.6805 -0.9203 4.0141 C.3 1 noname 0.0625 34 C27 -3.3157 -0.8472 4.9173 C.3 1 noname -0.0469 35 C28 -6.1838 1.2347 2.7619 C.3 1 noname 0.0599 36 O1 -5.8435 1.5777 -2.3424 O.3 1 noname -0.3783 37 O2 -6.6199 -0.0852 3.2507 O.3 1 noname -0.3783 38 H1 5.2371 1.9246 4.6309 H 1 noname 0.0653 39 H2 2.3531 2.9864 0.6014 H 1 noname 0.0634 40 H3 4.1149 4.0216 -0.3746 H 1 noname 0.0482 41 H4 5.2539 4.9210 0.8330 H 1 noname 0.0482 42 H5 2.8709 1.0977 4.5414 H 1 noname 0.0630 43 H6 5.8009 4.1617 -2.0044 H 1 noname 0.0461 44 H7 5.3883 1.3198 0.2074 H 1 noname 0.0394 45 H8 4.7010 2.0850 -1.2453 H 1 noname 0.0394 46 H9 6.3940 1.5353 -1.2453 H 1 noname 0.0394 47 H10 0.6675 1.6119 4.6735 H 1 noname 0.0645 48 H11 7.0319 5.4271 0.3450 H 1 noname 0.0246 49 H12 8.0376 5.6426 -1.1078 H 1 noname 0.0246 50 H13 6.3446 6.1923 -1.1078 H 1 noname 0.0246 51 H14 8.4102 2.9326 -1.0275 H 1 noname 0.0246 52 H15 7.4434 2.4832 -2.4529 H 1 noname 0.0246 53 H16 8.3777 3.9982 -2.4529 H 1 noname 0.0246 54 H17 -1.6965 0.9892 4.4602 H 1 noname 0.0632 55 H18 -2.7627 2.3302 -1.9594 H 1 noname 0.0493 56 H19 -4.2422 -1.0696 -2.4566 H 1 noname 0.0459 57 H20 -4.5683 -0.9373 -0.6018 H 1 noname 0.0459 58 H21 -3.8486 -1.4906 2.9074 H 1 noname 0.0492 59 H22 -4.6904 1.9195 4.1917 H 1 noname 0.0459 60 H23 -4.3601 2.3647 2.3870 H 1 noname 0.0459 61 H24 -4.6940 3.1391 -2.9333 H 1 noname 0.0582 62 H25 -4.7800 1.6319 -4.0671 H 1 noname 0.0582 63 H26 -2.4740 -0.0474 -3.6959 H 1 noname 0.0247 64 H27 -2.9109 1.4056 -4.6266 H 1 noname 0.0247 65 H28 -1.4494 1.4056 -3.6106 H 1 noname 0.0247 66 H29 -6.3315 -0.3543 -2.7088 H 1 noname 0.0580 67 H30 -6.4156 0.2506 -0.9224 H 1 noname 0.0580 68 H31 -5.9570 -1.9406 3.7483 H 1 noname 0.0582 69 H32 -5.7942 -0.5750 5.0417 H 1 noname 0.0582 70 H33 -3.1499 -1.8954 5.1664 H 1 noname 0.0247 71 H34 -2.3563 -0.3568 4.7525 H 1 noname 0.0247 72 H35 -3.8380 -0.3568 5.7387 H 1 noname 0.0247 73 H36 -6.8486 1.9370 3.2648 H 1 noname 0.0580 74 H37 -6.2127 1.1387 1.6765 H 1 noname 0.0580 @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 2 8 6 9 1 9 7 8 1 10 8 10 1 11 9 11 1 12 9 12 1 13 10 13 2 14 10 14 1 15 11 15 1 16 11 16 1 17 13 17 1 18 14 18 2 19 17 19 2 20 17 20 1 21 18 20 1 22 19 21 1 23 20 22 2 24 21 23 2 25 21 24 1 26 22 25 1 27 22 23 1 28 26 24 1 29 24 27 1 30 28 25 1 31 25 29 1 32 26 30 1 33 26 31 1 34 27 32 1 35 28 33 1 36 28 34 1 37 29 35 1 38 30 36 1 39 32 36 1 40 33 37 1 41 35 37 1 42 4 38 1 43 5 39 1 44 6 40 1 45 6 41 1 46 7 42 1 47 11 43 1 48 12 44 1 49 12 45 1 50 12 46 1 51 14 47 1 52 15 48 1 53 15 49 1 54 15 50 1 55 16 51 1 56 16 52 1 57 16 53 1 58 18 54 1 59 26 55 1 60 27 56 1 61 27 57 1 62 28 58 1 63 29 59 1 64 29 60 1 65 30 61 1 66 30 62 1 67 31 63 1 68 31 64 1 69 31 65 1 70 32 66 1 71 32 67 1 72 33 68 1 73 33 69 1 74 34 70 1 75 34 71 1 76 34 72 1 77 35 73 1 78 35 74 1 @SUBSTRUCTURE 1 noname 1