@MOLECULE 50327421 65 70 1 SMALL USER_CHARGES @ATOM 1 F1 7.1129 15.2606 0.7052 F 1 noname -0.1660 2 C1 6.4810 14.2440 1.2148 C.2 1 noname 0.0238 3 C2 6.1159 14.2538 2.5560 C.2 1 noname -0.0005 4 C3 6.1708 13.1480 0.4181 C.2 1 noname -0.0005 5 C4 5.4407 13.1676 3.1005 C.2 1 noname -0.0174 6 C5 5.4956 12.0618 0.9626 C.2 1 noname -0.0174 7 C6 5.1306 12.0717 2.3038 C.2 1 noname -0.0239 8 N1 4.4797 11.0246 2.8287 N.3 1 noname -0.1279 9 C7 4.1807 9.9680 2.0606 C.2 1 noname 0.1199 10 O1 4.5089 9.9592 0.8545 O.2 1 noname -0.2544 11 N2 3.5298 8.9209 2.5855 N.3 1 noname -0.1234 12 C8 3.2308 7.8643 1.8175 C.2 1 noname -0.0025 13 C9 3.1579 6.5779 2.4304 C.2 1 noname -0.0216 14 C10 2.9999 8.0801 0.4221 C.2 1 noname -0.0216 15 C11 2.8472 5.4516 1.6023 C.2 1 noname -0.0110 16 C12 2.6914 6.9497 -0.3921 C.2 1 noname -0.0110 17 C13 2.6218 5.6270 0.1929 C.2 1 noname -0.0178 18 C14 2.3369 4.4793 -0.6051 C.2 1 noname 0.0803 19 N3 2.0796 4.6433 -1.9479 N.2 1 noname -0.2422 20 N4 2.2800 3.2123 -0.0798 N.2 1 noname -0.2420 21 C15 1.8445 3.5685 -2.7290 C.2 1 noname 0.0971 22 C16 2.0239 2.1239 -0.8618 C.2 1 noname 0.0973 23 N5 1.8408 2.3643 -2.1571 N.2 1 noname -0.2290 24 N6 1.5406 3.5651 -4.0570 N.3 1 noname -0.0538 25 N7 1.6486 0.8261 -0.5967 N.3 1 noname -0.0496 26 C17 0.4318 4.3516 -4.5472 C.3 1 noname 0.0296 27 C18 2.1730 2.5846 -4.9174 C.3 1 noname 0.0296 28 C19 0.4068 0.5604 0.0707 C.3 1 noname 0.0412 29 C20 1.9797 -0.3030 -1.4519 C.3 1 noname 0.0412 30 C21 -0.4033 3.6369 -5.6842 C.3 1 noname 0.0600 31 C22 1.0781 1.6007 -5.4396 C.3 1 noname 0.0600 32 C23 0.5612 -0.6825 1.0362 C.3 1 noname 0.0628 33 C24 -0.4106 0.2108 -1.2128 C.3 1 noname -0.0332 34 C25 2.2834 -1.5408 -0.5305 C.3 1 noname 0.0628 35 C26 0.6180 -0.3907 -2.2196 C.3 1 noname -0.0332 36 O2 -0.1980 2.1964 -5.8360 O.3 1 noname -0.3786 37 O3 1.1176 -1.8299 0.3097 O.3 1 noname -0.3780 38 H1 6.3591 15.1132 3.1807 H 1 noname 0.0653 39 H2 6.4570 13.1403 -0.6336 H 1 noname 0.0653 40 H3 5.1545 13.1753 4.1522 H 1 noname 0.0640 41 H4 5.2524 11.2024 0.3378 H 1 noname 0.0640 42 H5 4.2144 11.0317 3.8032 H 1 noname 0.1385 43 H6 3.2645 8.9280 3.5601 H 1 noname 0.1385 44 H7 3.3343 6.4592 3.4994 H 1 noname 0.0639 45 H8 3.0574 9.0795 -0.0092 H 1 noname 0.0639 46 H9 2.7822 4.4581 2.0459 H 1 noname 0.0630 47 H10 2.5097 7.0959 -1.4569 H 1 noname 0.0630 48 H11 -0.2199 4.4610 -3.6803 H 1 noname 0.0459 49 H12 0.9036 5.2295 -4.9886 H 1 noname 0.0459 50 H13 2.5607 3.1452 -5.7680 H 1 noname 0.0459 51 H14 2.8549 2.0260 -4.2763 H 1 noname 0.0459 52 H15 0.0464 1.3863 0.6841 H 1 noname 0.0496 53 H16 2.8560 -0.1792 -2.0883 H 1 noname 0.0496 54 H17 -1.4533 3.7191 -5.4034 H 1 noname 0.0580 55 H18 -0.0593 4.0474 -6.6336 H 1 noname 0.0580 56 H19 1.4635 1.1682 -6.3629 H 1 noname 0.0580 57 H20 0.8165 0.9537 -4.6024 H 1 noname 0.0580 58 H21 1.3082 -0.4306 1.7890 H 1 noname 0.0583 59 H22 -0.4374 -0.9943 1.3424 H 1 noname 0.0583 60 H23 -1.1139 -0.5794 -0.9501 H 1 noname 0.0284 61 H24 -0.7755 1.1468 -1.6357 H 1 noname 0.0284 62 H25 2.4042 -2.4144 -1.1711 H 1 noname 0.0583 63 H26 3.0773 -1.2578 0.1607 H 1 noname 0.0583 64 H27 0.6726 0.2741 -3.0816 H 1 noname 0.0284 65 H28 0.3756 -1.4443 -2.3584 H 1 noname 0.0284 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 4 6 2 6 5 7 2 7 6 7 1 8 7 8 1 9 8 9 1 10 9 10 2 11 9 11 1 12 11 12 1 13 12 13 2 14 12 14 1 15 13 15 1 16 14 16 2 17 15 17 2 18 16 17 1 19 17 18 1 20 18 19 2 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 24 26 1 29 24 27 1 30 25 28 1 31 25 29 1 32 26 30 1 33 27 31 1 34 28 32 1 35 28 33 1 36 29 34 1 37 29 35 1 38 30 36 1 39 31 36 1 40 32 37 1 41 33 35 1 42 34 37 1 43 3 38 1 44 4 39 1 45 5 40 1 46 6 41 1 47 8 42 1 48 11 43 1 49 13 44 1 50 14 45 1 51 15 46 1 52 16 47 1 53 26 48 1 54 26 49 1 55 27 50 1 56 27 51 1 57 28 52 1 58 29 53 1 59 30 54 1 60 30 55 1 61 31 56 1 62 31 57 1 63 32 58 1 64 32 59 1 65 33 60 1 66 33 61 1 67 34 62 1 68 34 63 1 69 35 64 1 70 35 65 1 @SUBSTRUCTURE 1 noname 1