@MOLECULE 115942 70 73 1 SMALL USER_CHARGES @ATOM 1 O1 2.3823 -0.3660 6.3803 O.2 1 noname -0.2946 2 C1 2.2148 0.3106 5.3428 C.2 1 noname 0.0159 3 N1 2.9171 1.6124 5.1473 N.3 1 noname -0.0660 4 C2 1.3166 -0.1487 4.2686 C.2 1 noname -0.0086 5 C3 3.4870 2.0520 6.4530 C.3 1 noname 0.0189 6 C4 2.2638 2.6744 4.2825 C.3 1 noname 0.0189 7 C5 1.8593 -0.8208 3.1313 C.2 1 noname -0.0069 8 C6 -0.0554 0.2186 4.4052 C.2 1 noname -0.0110 9 C7 2.5402 2.9964 7.2649 C.3 1 noname 0.0116 10 C8 1.7315 3.9368 5.0186 C.3 1 noname 0.0116 11 C9 0.9710 -1.1123 2.0589 C.2 1 noname -0.0240 12 C10 3.2695 -1.1939 3.0716 C.3 1 noname 0.0087 13 C11 -0.9212 -0.0782 3.3198 C.2 1 noname -0.0274 14 N2 1.4684 3.6658 6.4577 N.3 1 noname -0.3007 15 C12 -0.4184 -0.7492 2.1328 C.2 1 noname -0.0146 16 C13 1.0609 4.9038 7.1201 C.3 1 noname -0.0017 17 C14 -1.3318 -1.0471 1.0474 C.2 1 noname 0.0474 18 C15 0.5225 4.5822 8.5157 C.3 1 noname -0.0407 19 N3 -2.4087 -0.1942 0.9546 N.2 1 noname -0.2232 20 C16 -1.2361 -2.1387 0.1070 C.2 1 noname 0.0397 21 C17 0.0961 5.8777 9.2089 C.3 1 noname -0.0549 22 C18 -3.4237 -0.3240 0.0537 C.2 1 noname 0.0453 23 C19 -0.2943 -3.0665 0.0030 C.1 1 noname -0.0102 24 C20 -2.2983 -2.2550 -0.8106 C.2 1 noname 0.0368 25 C21 -0.4424 5.5561 10.6044 C.3 1 noname -0.0653 26 N4 -3.3369 -1.3738 -0.8120 N.2 1 noname -0.2318 27 C22 0.5470 -3.9228 -0.1233 C.1 1 noname -0.0269 28 C23 -2.2857 -3.3448 -1.7821 C.3 1 noname 0.0467 29 C24 1.4849 -4.8592 -0.2481 C.2 1 noname -0.0258 30 C25 -3.5259 -4.2188 -1.5842 C.3 1 noname -0.0597 31 C26 2.6922 -4.7686 0.5134 C.2 1 noname 0.0129 32 C27 1.3141 -5.9737 -1.1362 C.2 1 noname -0.0243 33 N5 3.6312 -5.7685 0.3473 N.2 1 noname -0.2633 34 C28 2.2976 -6.9947 -1.2914 C.2 1 noname -0.0315 35 C29 3.4741 -6.8439 -0.5052 C.2 1 noname 0.0173 36 N6 4.4468 -7.7614 -0.5935 N.3 1 noname -0.1209 37 H1 3.5939 1.1369 7.0355 H 1 noname 0.0449 38 H2 4.3682 2.6381 6.1922 H 1 noname 0.0449 39 H3 3.0601 3.0275 3.6273 H 1 noname 0.0449 40 H4 1.3859 2.1864 3.8591 H 1 noname 0.0449 41 H5 -0.4282 0.7076 5.3052 H 1 noname 0.0631 42 H6 2.0018 2.3617 7.9687 H 1 noname 0.0444 43 H7 3.1614 3.8131 7.6326 H 1 noname 0.0444 44 H8 2.5311 4.6774 5.0035 H 1 noname 0.0444 45 H9 0.7601 4.1746 4.5851 H 1 noname 0.0444 46 H10 1.3578 -1.6177 1.1740 H 1 noname 0.0632 47 H11 3.6612 -1.2976 4.0835 H 1 noname 0.0280 48 H12 3.3725 -2.1418 2.5433 H 1 noname 0.0280 49 H13 3.8278 -0.4211 2.5433 H 1 noname 0.0280 50 H14 -1.9700 0.2086 3.3976 H 1 noname 0.0629 51 H15 1.9709 5.4905 7.2459 H 1 noname 0.0430 52 H16 0.2335 5.3008 6.5319 H 1 noname 0.0430 53 H17 -0.3808 3.9884 8.3753 H 1 noname 0.0279 54 H18 1.3566 4.1782 9.0893 H 1 noname 0.0279 55 H19 0.9993 6.4715 9.3492 H 1 noname 0.0264 56 H20 -0.7381 6.2818 8.6352 H 1 noname 0.0264 57 H21 -4.2602 0.3744 0.0271 H 1 noname 0.1061 58 H22 -0.4924 4.4750 10.7343 H 1 noname 0.0230 59 H23 0.2212 5.9821 11.3570 H 1 noname 0.0230 60 H24 -1.4394 5.9821 10.7163 H 1 noname 0.0230 61 H25 -2.3678 -2.8740 -2.7617 H 1 noname 0.0329 62 H26 -1.4132 -3.9518 -1.5405 H 1 noname 0.0329 63 H27 -3.7117 -4.3497 -0.5181 H 1 noname 0.0234 64 H28 -4.3874 -3.7371 -2.0467 H 1 noname 0.0234 65 H29 -3.3620 -5.1921 -2.0467 H 1 noname 0.0234 66 H30 2.8928 -3.9525 1.2076 H 1 noname 0.0853 67 H31 0.3960 -6.0482 -1.7190 H 1 noname 0.0637 68 H32 2.1587 -7.8374 -1.9686 H 1 noname 0.0656 69 H33 4.2131 -8.7434 -0.6267 H 1 noname 0.1257 70 H34 5.4135 -7.4709 -0.6267 H 1 noname 0.1257 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 2 7 4 8 1 8 5 9 1 9 6 10 1 10 7 11 1 11 7 12 1 12 8 13 2 13 9 14 1 14 10 14 1 15 11 15 2 16 13 15 1 17 14 16 1 18 15 17 1 19 16 18 1 20 17 19 2 21 17 20 1 22 18 21 1 23 19 22 1 24 20 23 1 25 20 24 2 26 21 25 1 27 22 26 2 28 23 27 3 29 24 28 1 30 24 26 1 31 27 29 1 32 28 30 1 33 29 31 2 34 29 32 1 35 31 33 1 36 32 34 2 37 33 35 2 38 34 35 1 39 35 36 1 40 5 37 1 41 5 38 1 42 6 39 1 43 6 40 1 44 8 41 1 45 9 42 1 46 9 43 1 47 10 44 1 48 10 45 1 49 11 46 1 50 12 47 1 51 12 48 1 52 12 49 1 53 13 50 1 54 16 51 1 55 16 52 1 56 18 53 1 57 18 54 1 58 21 55 1 59 21 56 1 60 22 57 1 61 25 58 1 62 25 59 1 63 25 60 1 64 28 61 1 65 28 62 1 66 30 63 1 67 30 64 1 68 30 65 1 69 31 66 1 70 32 67 1 71 34 68 1 72 36 69 1 73 36 70 1 @SUBSTRUCTURE 1 noname 1