@MOLECULE 50327433 73 79 1 SMALL USER_CHARGES @ATOM 1 O1 4.6393 9.8475 0.8744 O.2 1 noname -0.2543 2 C1 4.2520 9.9199 2.0606 C.2 1 noname 0.1210 3 N1 4.5799 11.0954 2.7610 N.3 1 noname -0.1186 4 N2 3.5404 8.8288 2.5528 N.3 1 noname -0.1233 5 C2 5.2389 12.0862 2.1469 C.2 1 noname 0.0103 6 C3 3.2117 7.8248 1.7030 C.2 1 noname -0.0025 7 C4 5.5431 13.1897 2.9850 C.2 1 noname 0.0248 8 C5 5.6290 12.0835 0.7509 C.2 1 noname -0.0126 9 C6 3.1495 6.5611 2.3562 C.2 1 noname -0.0216 10 C7 2.9733 7.9928 0.2833 C.2 1 noname -0.0216 11 N3 6.2167 14.2094 2.4093 N.2 1 noname -0.2362 12 C8 6.3050 13.1531 0.1854 C.2 1 noname -0.0080 13 C9 2.8614 5.4190 1.5731 C.2 1 noname -0.0110 14 C10 2.6911 6.8500 -0.4831 C.2 1 noname -0.0110 15 C11 6.5989 14.2332 1.0874 C.2 1 noname 0.0157 16 C12 2.6338 5.5655 0.1619 C.2 1 noname -0.0178 17 C13 7.3000 15.3904 0.6251 C.2 1 noname 0.0038 18 C14 2.3321 4.4243 -0.6380 C.2 1 noname 0.0803 19 C15 7.0350 16.6564 1.2228 C.2 1 noname 0.0205 20 C16 8.2897 15.3144 -0.4327 C.2 1 noname -0.0177 21 N4 2.0961 4.5687 -1.9843 N.2 1 noname -0.2422 22 N5 2.2373 3.1641 -0.0895 N.2 1 noname -0.2420 23 N6 7.7288 17.7309 0.7551 N.2 1 noname -0.2471 24 C17 8.9878 16.4363 -0.9177 C.2 1 noname -0.0192 25 C18 1.8393 3.5079 -2.7865 C.2 1 noname 0.0971 26 C19 1.9661 2.0922 -0.8769 C.2 1 noname 0.0973 27 C20 8.6632 17.6578 -0.2697 C.2 1 noname 0.0024 28 N7 1.8108 2.3168 -2.1885 N.2 1 noname -0.2290 29 N8 1.5326 3.4935 -4.1152 N.3 1 noname -0.0538 30 N9 1.5783 0.8087 -0.5771 N.3 1 noname -0.0496 31 C21 0.4436 4.3141 -4.6049 C.3 1 noname 0.0296 32 C22 2.1764 2.5059 -4.9644 C.3 1 noname 0.0296 33 C23 0.3419 0.5631 0.1071 C.3 1 noname 0.0412 34 C24 1.9224 -0.3440 -1.3876 C.3 1 noname 0.0412 35 C25 -0.4212 3.5855 -5.6891 C.3 1 noname 0.0600 36 C26 1.0795 1.5305 -5.4886 C.3 1 noname 0.0600 37 C27 0.5117 -0.6367 1.1156 C.3 1 noname 0.0628 38 C28 -0.4795 0.1565 -1.1504 C.3 1 noname -0.0332 39 C29 2.2129 -1.5811 -0.4661 C.3 1 noname 0.0628 40 C30 0.5606 -0.4803 -2.1280 C.3 1 noname -0.0332 41 O2 -0.2252 2.1370 -5.7634 O.3 1 noname -0.3786 42 O3 1.0791 -1.8125 0.4377 O.3 1 noname -0.3780 43 H1 4.3355 11.2317 3.7314 H 1 noname 0.1385 44 H2 3.2639 8.7659 3.5222 H 1 noname 0.1385 45 H3 5.2679 13.2521 4.0379 H 1 noname 0.0856 46 H4 5.4042 11.2403 0.0977 H 1 noname 0.0640 47 H5 3.3184 6.4702 3.4292 H 1 noname 0.0639 48 H6 3.0059 8.9678 -0.2028 H 1 noname 0.0639 49 H7 6.5796 13.1455 -0.8694 H 1 noname 0.0646 50 H8 2.8153 4.4400 2.0502 H 1 noname 0.0630 51 H9 2.5203 6.9576 -1.5542 H 1 noname 0.0630 52 H10 6.3123 16.8007 2.0259 H 1 noname 0.0846 53 H11 8.5236 14.3539 -0.8919 H 1 noname 0.0630 54 H12 9.7166 16.3653 -1.7251 H 1 noname 0.0638 55 H13 9.1542 18.5825 -0.5730 H 1 noname 0.0839 56 H14 -0.1913 4.4770 -3.7340 H 1 noname 0.0459 57 H15 0.9323 5.1596 -5.0889 H 1 noname 0.0459 58 H16 2.5760 3.0586 -5.8147 H 1 noname 0.0459 59 H17 2.8484 1.9458 -4.3141 H 1 noname 0.0459 60 H18 -0.0221 1.4103 0.6883 H 1 noname 0.0496 61 H19 2.8079 -0.2059 -2.0080 H 1 noname 0.0496 62 H20 -1.4639 3.7003 -5.3928 H 1 noname 0.0580 63 H21 -0.0870 3.9515 -6.6599 H 1 noname 0.0580 64 H22 1.4180 1.1719 -6.4606 H 1 noname 0.0580 65 H23 0.8811 0.8214 -4.6849 H 1 noname 0.0580 66 H24 1.2571 -0.3450 1.8555 H 1 noname 0.0583 67 H25 -0.4838 -0.9435 1.4365 H 1 noname 0.0583 68 H26 -1.1766 -0.6260 -0.8506 H 1 noname 0.0284 69 H27 -0.8523 1.0713 -1.6111 H 1 noname 0.0284 70 H28 2.2637 -2.4654 -1.1014 H 1 noname 0.0583 71 H29 3.0526 -1.3254 0.1802 H 1 noname 0.0583 72 H30 0.6045 0.1415 -3.0222 H 1 noname 0.0284 73 H31 0.3334 -1.5429 -2.2136 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 18 21 2 23 18 22 1 24 19 23 1 25 20 24 2 26 21 25 1 27 22 26 2 28 23 27 2 29 24 27 1 30 25 28 2 31 25 29 1 32 26 30 1 33 26 28 1 34 29 31 1 35 29 32 1 36 30 33 1 37 30 34 1 38 31 35 1 39 32 36 1 40 33 37 1 41 33 38 1 42 34 39 1 43 34 40 1 44 35 41 1 45 36 41 1 46 37 42 1 47 38 40 1 48 39 42 1 49 3 43 1 50 4 44 1 51 7 45 1 52 8 46 1 53 9 47 1 54 10 48 1 55 12 49 1 56 13 50 1 57 14 51 1 58 19 52 1 59 20 53 1 60 24 54 1 61 27 55 1 62 31 56 1 63 31 57 1 64 32 58 1 65 32 59 1 66 33 60 1 67 34 61 1 68 35 62 1 69 35 63 1 70 36 64 1 71 36 65 1 72 37 66 1 73 37 67 1 74 38 68 1 75 38 69 1 76 39 70 1 77 39 71 1 78 40 72 1 79 40 73 1 @SUBSTRUCTURE 1 noname 1