@MOLECULE 50327422 68 73 1 SMALL USER_CHARGES @ATOM 1 O1 4.5089 9.9592 0.8545 O.2 1 noname -0.2544 2 C1 4.1807 9.9680 2.0606 C.2 1 noname 0.1199 3 N1 3.5298 8.9209 2.5855 N.3 1 noname -0.1234 4 N2 4.4797 11.0246 2.8287 N.3 1 noname -0.1282 5 C2 3.2308 7.8643 1.8175 C.2 1 noname -0.0025 6 C3 5.1306 12.0717 2.3038 C.2 1 noname -0.0303 7 C4 3.1579 6.5779 2.4304 C.2 1 noname -0.0216 8 C5 2.9999 8.0801 0.4221 C.2 1 noname -0.0216 9 C6 5.4407 13.1676 3.1005 C.2 1 noname -0.0360 10 C7 5.4956 12.0618 0.9626 C.2 1 noname -0.0360 11 C8 2.8472 5.4516 1.6023 C.2 1 noname -0.0110 12 C9 2.6914 6.9497 -0.3921 C.2 1 noname -0.0110 13 C10 6.1159 14.2538 2.5560 C.2 1 noname -0.0585 14 C11 6.1708 13.1480 0.4181 C.2 1 noname -0.0585 15 C12 2.6218 5.6270 0.1929 C.2 1 noname -0.0178 16 C13 6.4810 14.2440 1.2148 C.2 1 noname -0.0574 17 C14 2.3369 4.4793 -0.6051 C.2 1 noname 0.0803 18 C15 7.1901 15.3848 0.6429 C.3 1 noname -0.0027 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 C16 1.8445 3.5685 -2.7290 C.2 1 noname 0.0971 22 C17 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 C18 0.4318 4.3516 -4.5472 C.3 1 noname 0.0296 27 C19 2.1730 2.5846 -4.9174 C.3 1 noname 0.0296 28 C20 0.4068 0.5604 0.0707 C.3 1 noname 0.0412 29 C21 1.9797 -0.3030 -1.4519 C.3 1 noname 0.0412 30 C22 -0.4033 3.6369 -5.6842 C.3 1 noname 0.0600 31 C23 1.0781 1.6007 -5.4396 C.3 1 noname 0.0600 32 C24 0.5612 -0.6825 1.0362 C.3 1 noname 0.0628 33 C25 -0.4106 0.2108 -1.2128 C.3 1 noname -0.0332 34 C26 2.2834 -1.5408 -0.5305 C.3 1 noname 0.0628 35 C27 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 3.2645 8.9280 3.5601 H 1 noname 0.1385 39 H2 4.2144 11.0317 3.8032 H 1 noname 0.1385 40 H3 3.3343 6.4592 3.4994 H 1 noname 0.0639 41 H4 3.0574 9.0795 -0.0092 H 1 noname 0.0639 42 H5 5.1545 13.1753 4.1522 H 1 noname 0.0639 43 H6 5.2524 11.2024 0.3378 H 1 noname 0.0639 44 H7 2.7822 4.4581 2.0459 H 1 noname 0.0630 45 H8 2.5097 7.0959 -1.4569 H 1 noname 0.0630 46 H9 6.3591 15.1132 3.1807 H 1 noname 0.0625 47 H10 6.4570 13.1403 -0.6336 H 1 noname 0.0625 48 H11 7.5792 16.0106 1.4461 H 1 noname 0.0279 49 H12 8.0162 15.0280 0.0278 H 1 noname 0.0279 50 H13 6.5045 15.9677 0.0278 H 1 noname 0.0279 51 H14 -0.2199 4.4610 -3.6803 H 1 noname 0.0459 52 H15 0.9036 5.2295 -4.9886 H 1 noname 0.0459 53 H16 2.5607 3.1452 -5.7680 H 1 noname 0.0459 54 H17 2.8549 2.0260 -4.2763 H 1 noname 0.0459 55 H18 0.0464 1.3863 0.6841 H 1 noname 0.0496 56 H19 2.8560 -0.1792 -2.0883 H 1 noname 0.0496 57 H20 -1.4533 3.7191 -5.4034 H 1 noname 0.0580 58 H21 -0.0593 4.0474 -6.6336 H 1 noname 0.0580 59 H22 1.4635 1.1682 -6.3629 H 1 noname 0.0580 60 H23 0.8165 0.9537 -4.6024 H 1 noname 0.0580 61 H24 1.3082 -0.4306 1.7890 H 1 noname 0.0583 62 H25 -0.4374 -0.9943 1.3424 H 1 noname 0.0583 63 H26 -1.1139 -0.5794 -0.9501 H 1 noname 0.0284 64 H27 -0.7755 1.1468 -1.6357 H 1 noname 0.0284 65 H28 2.4042 -2.4144 -1.1711 H 1 noname 0.0583 66 H29 3.0773 -1.2578 0.1607 H 1 noname 0.0583 67 H30 0.6726 0.2741 -3.0816 H 1 noname 0.0284 68 H31 0.3756 -1.4443 -2.3584 H 1 noname 0.0284 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 5 7 2 7 5 8 1 8 6 9 2 9 6 10 1 10 7 11 1 11 8 12 2 12 9 13 1 13 10 14 2 14 11 15 2 15 12 15 1 16 13 16 2 17 14 16 1 18 15 17 1 19 16 18 1 20 17 19 2 21 17 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 7 40 1 46 8 41 1 47 9 42 1 48 10 43 1 49 11 44 1 50 12 45 1 51 13 46 1 52 14 47 1 53 18 48 1 54 18 49 1 55 18 50 1 56 26 51 1 57 26 52 1 58 27 53 1 59 27 54 1 60 28 55 1 61 29 56 1 62 30 57 1 63 30 58 1 64 31 59 1 65 31 60 1 66 32 61 1 67 32 62 1 68 33 63 1 69 33 64 1 70 34 65 1 71 34 66 1 72 35 67 1 73 35 68 1 @SUBSTRUCTURE 1 noname 1