@MOLECULE 50308767 76 81 1 SMALL USER_CHARGES @ATOM 1 O1 10.8915 -3.9572 2.4777 O.2 1 noname -0.2544 2 C1 11.2056 -4.7678 1.5795 C.2 1 noname 0.1202 3 N1 10.2067 -5.6058 1.0098 N.3 1 noname -0.1235 4 N2 12.5615 -4.8402 1.1392 N.3 1 noname -0.1232 5 C2 8.9014 -5.2138 0.9325 C.2 1 noname -0.0032 6 C3 13.4931 -3.8465 1.3065 C.2 1 noname -0.0049 7 C4 7.9274 -6.1506 1.4089 C.2 1 noname -0.0218 8 C5 8.5477 -3.9085 0.4427 C.2 1 noname -0.0218 9 C6 14.7815 -4.0933 0.7311 C.2 1 noname -0.0197 10 C7 13.1898 -2.6102 1.9902 C.2 1 noname -0.0197 11 C8 6.5621 -5.7460 1.4462 C.2 1 noname -0.0117 12 C9 7.1939 -3.5171 0.4866 C.2 1 noname -0.0117 13 C10 15.7964 -3.0993 0.8748 C.2 1 noname -0.0094 14 C11 14.1866 -1.6353 2.1446 C.2 1 noname -0.0094 15 C12 6.2045 -4.4248 0.9983 C.2 1 noname -0.0180 16 C13 15.4619 -1.9129 1.6122 C.2 1 noname -0.0108 17 C14 4.8446 -3.9868 1.0086 C.2 1 noname 0.0790 18 C15 16.3455 -0.7995 1.9659 C.2 1 noname 0.0145 19 N3 4.5250 -2.7224 0.5862 N.2 1 noname -0.2469 20 N4 3.8107 -4.8057 1.3724 N.2 1 noname -0.2314 21 O2 16.2644 0.2835 1.3471 O.2 1 noname -0.2950 22 N5 17.3480 -0.9586 3.0709 N.3 1 noname -0.0662 23 C16 3.2671 -2.2262 0.4674 C.2 1 noname 0.0924 24 C17 2.5324 -4.3676 1.2891 C.2 1 noname 0.1484 25 C18 18.6580 -0.4069 2.6432 C.3 1 noname 0.0189 26 C19 17.4960 -2.2481 3.8308 C.3 1 noname 0.0189 27 N6 3.1223 -0.9903 -0.0769 N.3 1 noname -0.0765 28 C20 2.2253 -3.0933 0.8445 C.2 1 noname 0.0329 29 N7 1.3801 -4.9865 1.5531 N.3 1 noname 0.0746 30 C21 19.3709 -1.4070 1.6828 C.3 1 noname 0.0113 31 C22 18.2116 -3.3610 2.9909 C.3 1 noname 0.0113 32 C23 2.9576 0.1664 0.7844 C.3 1 noname 0.0282 33 C24 3.3624 -0.8750 -1.5039 C.3 1 noname 0.0282 34 N8 0.8931 -2.9892 0.8535 N.2 1 noname -0.1448 35 N9 0.4365 -4.1324 1.2808 N.2 1 noname -0.2137 36 C25 1.2173 -6.3028 2.0314 C.3 1 noname -0.0043 37 N10 19.3850 -2.8124 2.2187 N.3 1 noname -0.3037 38 C26 3.9274 1.3204 0.3594 C.3 1 noname 0.0599 39 C27 4.4628 0.2027 -1.7763 C.3 1 noname 0.0599 40 C28 0.3997 -7.1140 1.0242 C.3 1 noname -0.0473 41 C29 19.7385 -3.7398 1.1452 C.3 1 noname -0.0132 42 O3 4.9542 0.8378 -0.5565 O.3 1 noname -0.3786 43 H1 10.4343 -6.5193 0.6440 H 1 noname 0.1385 44 H2 12.8917 -5.6696 0.6667 H 1 noname 0.1385 45 H3 8.2187 -7.1488 1.7356 H 1 noname 0.0639 46 H4 9.2963 -3.2243 0.0431 H 1 noname 0.0639 47 H5 14.9857 -5.0197 0.1943 H 1 noname 0.0639 48 H6 12.1973 -2.4107 2.3943 H 1 noname 0.0639 49 H7 5.8026 -6.4369 1.8120 H 1 noname 0.0630 50 H8 6.9157 -2.5255 0.1297 H 1 noname 0.0630 51 H9 16.7857 -3.2403 0.4395 H 1 noname 0.0631 52 H10 13.9781 -0.6972 2.6589 H 1 noname 0.0631 53 H11 18.4287 0.4913 2.0700 H 1 noname 0.0449 54 H12 19.2602 -0.3364 3.5491 H 1 noname 0.0449 55 H13 18.1510 -2.0149 4.6703 H 1 noname 0.0449 56 H14 16.4786 -2.5942 4.0131 H 1 noname 0.0449 57 H15 18.7728 -1.4496 0.7726 H 1 noname 0.0443 58 H16 20.4170 -1.1047 1.6338 H 1 noname 0.0443 59 H17 18.6349 -4.0723 3.7001 H 1 noname 0.0443 60 H18 17.4990 -3.6997 2.2389 H 1 noname 0.0443 61 H19 1.9370 0.5073 0.6102 H 1 noname 0.0459 62 H20 3.2571 -0.1727 1.7760 H 1 noname 0.0459 63 H21 3.7583 -1.8437 -1.8089 H 1 noname 0.0459 64 H22 2.4252 -0.5120 -1.9256 H 1 noname 0.0459 65 H23 2.2226 -6.7224 2.0695 H 1 noname 0.0488 66 H24 0.6317 -6.2071 2.9458 H 1 noname 0.0488 67 H25 3.3494 2.0426 -0.2173 H 1 noname 0.0580 68 H26 4.4690 1.6418 1.2491 H 1 noname 0.0580 69 H27 5.3293 -0.3157 -2.1869 H 1 noname 0.0580 70 H28 3.9936 1.0098 -2.3389 H 1 noname 0.0580 71 H29 -0.2747 -7.7831 1.5586 H 1 noname 0.0247 72 H30 -0.1812 -6.4366 0.3983 H 1 noname 0.0247 73 H31 1.0725 -7.7002 0.3983 H 1 noname 0.0247 74 H32 19.6225 -4.7647 1.4976 H 1 noname 0.0394 75 H33 19.0830 -3.5731 0.2905 H 1 noname 0.0394 76 H34 20.7736 -3.5731 0.8472 H 1 noname 0.0394 @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 22 25 1 27 22 26 1 28 23 27 1 29 23 28 2 30 24 29 1 31 24 28 1 32 25 30 1 33 26 31 1 34 27 32 1 35 27 33 1 36 28 34 1 37 29 35 1 38 29 36 1 39 30 37 1 40 31 37 1 41 32 38 1 42 33 39 1 43 34 35 2 44 36 40 1 45 37 41 1 46 38 42 1 47 39 42 1 48 3 43 1 49 4 44 1 50 7 45 1 51 8 46 1 52 9 47 1 53 10 48 1 54 11 49 1 55 12 50 1 56 13 51 1 57 14 52 1 58 25 53 1 59 25 54 1 60 26 55 1 61 26 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 36 65 1 71 36 66 1 72 38 67 1 73 38 68 1 74 39 69 1 75 39 70 1 76 40 71 1 77 40 72 1 78 40 73 1 79 41 74 1 80 41 75 1 81 41 76 1 @SUBSTRUCTURE 1 noname 1