@MOLECULE 57410862 73 77 1 SMALL USER_CHARGES @ATOM 1 O1 2.2239 0.3911 -0.9690 O.3 1 noname -0.3822 2 O2 0.7566 3.8412 -1.0102 O.2 1 noname -0.2921 3 O3 1.9206 -1.5049 0.9678 O.3 1 noname -0.1961 4 O4 -0.1628 1.3681 -2.1422 O.3 1 noname -0.3854 5 O5 -3.3565 0.4194 -1.2701 O.3 1 noname -0.3918 6 O6 -0.0347 -2.7323 0.4251 O.2 1 noname -0.2522 7 O7 2.6677 -5.5148 -1.0584 O.3 1 noname -0.3144 8 N1 3.7574 -4.8245 -0.8523 N.2 1 noname -0.1695 9 C1 -0.4885 3.7639 2.3177 C.3 1 noname -0.0193 10 C2 0.9218 4.2393 2.8633 C.3 1 noname -0.0313 11 C3 -0.2052 5.2524 2.6206 C.3 1 noname -0.0281 12 C4 -0.8058 3.3836 0.8115 C.3 1 noname 0.0407 13 C5 2.2551 4.3632 2.0112 C.3 1 noname -0.0456 14 C6 1.4228 2.1344 0.6842 C.3 1 noname 0.0849 15 C7 2.6570 3.1591 1.0014 C.3 1 noname -0.0248 16 C8 1.1572 0.7352 -0.0869 C.3 1 noname 0.1411 17 C9 0.4791 3.2076 0.0310 C.2 1 noname 0.1473 18 C10 -0.8464 5.6320 3.9569 C.3 1 noname -0.0593 19 C11 -0.0494 6.1857 1.4182 C.3 1 noname -0.0593 20 C12 -1.6429 2.1930 0.5652 C.2 1 noname -0.0509 21 C13 1.3163 1.5731 2.0381 C.2 1 noname -0.0582 22 C14 -0.2204 0.6414 -0.9111 C.3 1 noname 0.1103 23 C15 1.0169 -0.3787 1.0293 C.3 1 noname 0.1213 24 C16 4.0111 2.6478 1.5357 C.3 1 noname -0.0611 25 C17 -1.4211 1.0606 -0.1484 C.2 1 noname -0.0355 26 C18 1.1638 0.2888 2.2460 C.2 1 noname -0.0517 27 C19 -2.5084 0.1320 -0.1680 C.3 1 noname 0.0669 28 C20 1.1501 -0.3374 3.5315 C.3 1 noname -0.0412 29 C21 1.2125 -2.6509 0.4428 C.2 1 noname 0.1155 30 C22 2.0850 -3.7028 -0.0638 C.2 1 noname 0.0918 31 C23 1.5900 -4.8956 -0.5488 C.2 1 noname 0.1457 32 C24 3.4721 -3.6949 -0.1828 C.2 1 noname 0.0945 33 C25 0.2114 -5.3750 -0.5156 C.3 1 noname 0.0777 34 C26 4.4063 -2.6864 0.3091 C.3 1 noname 0.0613 35 C27 -0.2814 -5.6100 -1.9449 C.3 1 noname -0.0592 36 C28 5.1878 -2.0982 -0.8674 C.3 1 noname -0.0597 37 H1 -1.1739 3.3341 3.0577 H 1 noname 0.0322 38 H2 1.0941 4.0750 3.9253 H 1 noname 0.0312 39 H3 -1.3051 4.2342 0.3474 H 1 noname 0.0430 40 H4 2.2521 5.3078 1.4673 H 1 noname 0.0273 41 H5 3.0870 4.4202 2.7132 H 1 noname 0.0273 42 H6 3.0248 3.6225 0.0808 H 1 noname 0.0314 43 H7 0.1458 7.1994 1.7679 H 1 noname 0.0236 44 H8 -0.9662 6.1749 0.8287 H 1 noname 0.0236 45 H9 0.7831 5.8475 0.8012 H 1 noname 0.0236 46 H10 -0.6465 6.6820 4.1705 H 1 noname 0.0236 47 H11 -1.9230 5.4709 3.9020 H 1 noname 0.0236 48 H12 -0.4263 5.0136 4.7501 H 1 noname 0.0236 49 H13 -2.5308 2.2271 1.0017 H 1 noname 0.0584 50 H14 1.3610 2.1837 2.8161 H 1 noname 0.0587 51 H15 -0.4077 -0.3917 -1.2323 H 1 noname 0.0681 52 H16 -0.0337 -0.6591 1.2278 H 1 noname 0.0690 53 H17 4.3621 1.8271 0.9102 H 1 noname 0.0234 54 H18 3.8883 2.2968 2.5604 H 1 noname 0.0234 55 H19 4.7397 3.4583 1.5141 H 1 noname 0.0234 56 H20 2.3293 1.0938 -1.6439 H 1 noname 0.2111 57 H21 -3.0757 0.2171 0.7588 H 1 noname 0.0612 58 H22 -2.1189 -0.8815 -0.2639 H 1 noname 0.0612 59 H23 0.1953 -0.8420 3.6796 H 1 noname 0.0277 60 H24 1.2856 0.4182 4.3053 H 1 noname 0.0277 61 H25 1.9588 -1.0659 3.5895 H 1 noname 0.0277 62 H26 0.5534 1.0039 -2.7033 H 1 noname 0.2110 63 H27 -4.1016 -0.2170 -1.2836 H 1 noname 0.2104 64 H28 -0.4206 -4.6307 -0.0312 H 1 noname 0.0335 65 H29 0.1651 -6.3099 0.0429 H 1 noname 0.0335 66 H30 3.8530 -1.8926 0.8110 H 1 noname 0.0330 67 H31 5.1002 -3.1464 1.0126 H 1 noname 0.0330 68 H32 -1.3107 -5.9679 -1.9202 H 1 noname 0.0234 69 H33 -0.2351 -4.6751 -2.5035 H 1 noname 0.0234 70 H34 0.3506 -6.3543 -2.4294 H 1 noname 0.0234 71 H35 5.8852 -1.3453 -0.5001 H 1 noname 0.0234 72 H36 4.4938 -1.6382 -1.5709 H 1 noname 0.0234 73 H37 5.7411 -2.8920 -1.3692 H 1 noname 0.0234 @BOND 1 16 1 1 2 1 56 1 3 2 17 2 4 23 3 1 5 3 29 1 6 22 4 1 7 4 62 1 8 5 27 1 9 5 63 1 10 6 29 2 11 7 8 1 12 7 31 1 13 8 32 2 14 9 10 1 15 9 11 1 16 9 12 1 17 9 37 1 18 10 11 1 19 10 13 1 20 10 38 1 21 11 18 1 22 11 19 1 23 12 17 1 24 12 20 1 25 12 39 1 26 13 15 1 27 13 40 1 28 13 41 1 29 14 15 1 30 14 16 1 31 14 17 1 32 14 21 1 33 15 24 1 34 15 42 1 35 16 22 1 36 16 23 1 37 18 46 1 38 18 47 1 39 18 48 1 40 19 43 1 41 19 44 1 42 19 45 1 43 20 25 2 44 20 49 1 45 21 26 2 46 21 50 1 47 22 25 1 48 22 51 1 49 23 26 1 50 23 52 1 51 24 53 1 52 24 54 1 53 24 55 1 54 25 27 1 55 26 28 1 56 27 57 1 57 27 58 1 58 28 59 1 59 28 60 1 60 28 61 1 61 29 30 1 62 30 31 2 63 30 32 1 64 31 33 1 65 32 34 1 66 33 35 1 67 33 64 1 68 33 65 1 69 34 36 1 70 34 66 1 71 34 67 1 72 35 68 1 73 35 69 1 74 35 70 1 75 36 71 1 76 36 72 1 77 36 73 1 @SUBSTRUCTURE 1 noname 1