@MOLECULE 111672 51 53 1 SMALL USER_CHARGES @ATOM 1 O1 4.2116 -3.6204 4.2658 O.3 1 noname -0.3782 2 C1 2.8135 -3.3719 4.2579 C.3 1 noname 0.0676 3 C2 4.7454 -3.3630 2.9753 C.3 1 noname 0.0363 4 C3 2.1234 -4.3083 3.2117 C.3 1 noname -0.0108 5 C4 2.2798 -3.3502 5.7272 C.3 1 noname -0.0108 6 C5 2.6341 -1.9502 3.7217 C.3 1 noname -0.0357 7 C6 0.6968 -4.8376 3.5979 C.3 1 noname 0.0073 8 C7 1.1893 -4.4189 6.0233 C.3 1 noname 0.0073 9 N1 0.2441 -4.4962 4.9344 N.3 1 noname -0.0898 10 C8 -1.0294 -4.0784 5.2040 C.2 1 noname 0.0563 11 N2 -1.2056 -2.7206 5.3084 N.2 1 noname -0.2405 12 C9 -2.1061 -4.9767 5.4767 C.2 1 noname 0.0226 13 C10 -2.3783 -2.1584 5.7118 C.2 1 noname 0.0409 14 C11 -1.9917 -6.2707 5.3639 C.1 1 noname -0.0112 15 C12 -3.3169 -4.3744 5.9006 C.2 1 noname 0.0318 16 N3 -3.4002 -3.0129 6.0054 N.2 1 noname -0.2612 17 C13 -1.8706 -7.4474 5.2488 C.1 1 noname -0.0264 18 C14 -4.4729 -5.2052 6.2248 C.3 1 noname 0.0469 19 C15 -1.7369 -8.7113 5.1240 C.2 1 noname -0.0258 20 C16 -4.4357 -5.5740 7.7092 C.3 1 noname -0.0597 21 C17 -0.5359 -9.2440 4.5735 C.2 1 noname 0.0130 22 C18 -2.7966 -9.5793 5.5393 C.2 1 noname -0.0243 23 N4 -0.4414 -10.6133 4.4604 N.2 1 noname -0.2633 24 C19 -2.6702 -10.9964 5.4098 C.2 1 noname -0.0315 25 C20 -1.4512 -11.4818 4.8540 C.2 1 noname 0.0173 26 N5 -1.2757 -12.8022 4.7083 N.3 1 noname -0.1209 27 H1 4.9532 -4.3078 2.4730 H 1 noname 0.0529 28 H2 4.0240 -2.7918 2.3910 H 1 noname 0.0529 29 H3 5.6688 -2.7918 3.0714 H 1 noname 0.0529 30 H4 1.9736 -3.6897 2.3269 H 1 noname 0.0309 31 H5 2.7564 -5.1939 3.1568 H 1 noname 0.0309 32 H6 3.1294 -3.6141 6.3570 H 1 noname 0.0309 33 H7 1.7880 -2.3854 5.8516 H 1 noname 0.0309 34 H8 2.5463 -1.2553 4.5569 H 1 noname 0.0260 35 H9 3.4970 -1.6798 3.1131 H 1 noname 0.0260 36 H10 1.7310 -1.9027 3.1131 H 1 noname 0.0260 37 H11 -0.0169 -4.3367 2.9438 H 1 noname 0.0436 38 H12 0.7534 -5.9261 3.6107 H 1 noname 0.0436 39 H13 1.6759 -5.3939 6.0490 H 1 noname 0.0436 40 H14 0.6102 -4.0760 6.8807 H 1 noname 0.0436 41 H15 -2.4933 -1.0777 5.7956 H 1 noname 0.1062 42 H16 -5.3485 -4.5765 6.0636 H 1 noname 0.0329 43 H17 -4.3501 -6.1256 5.6538 H 1 noname 0.0329 44 H18 -4.4331 -6.6589 7.8142 H 1 noname 0.0234 45 H19 -3.5341 -5.1628 8.1633 H 1 noname 0.0234 46 H20 -5.3135 -5.1628 8.2078 H 1 noname 0.0234 47 H21 0.2934 -8.6171 4.2458 H 1 noname 0.0853 48 H22 -3.7096 -9.1566 5.9586 H 1 noname 0.0637 49 H23 -3.4654 -11.6743 5.7200 H 1 noname 0.0656 50 H24 -2.0767 -13.4151 4.6533 H 1 noname 0.1257 51 H25 -0.3425 -13.1846 4.6533 H 1 noname 0.1257 @BOND 1 1 2 1 2 1 3 1 3 2 4 1 4 2 5 1 5 2 6 1 6 4 7 1 7 5 8 1 8 7 9 1 9 8 9 1 10 9 10 1 11 10 11 2 12 10 12 1 13 11 13 1 14 12 14 1 15 12 15 2 16 13 16 2 17 14 17 3 18 15 18 1 19 15 16 1 20 17 19 1 21 18 20 1 22 19 21 2 23 19 22 1 24 21 23 1 25 22 24 2 26 23 25 2 27 24 25 1 28 25 26 1 29 3 27 1 30 3 28 1 31 3 29 1 32 4 30 1 33 4 31 1 34 5 32 1 35 5 33 1 36 6 34 1 37 6 35 1 38 6 36 1 39 7 37 1 40 7 38 1 41 8 39 1 42 8 40 1 43 13 41 1 44 18 42 1 45 18 43 1 46 20 44 1 47 20 45 1 48 20 46 1 49 21 47 1 50 22 48 1 51 24 49 1 52 26 50 1 53 26 51 1 @SUBSTRUCTURE 1 noname 1