@MOLECULE 115965 74 78 1 SMALL USER_CHARGES @ATOM 1 O1 1.7921 -0.5028 6.4195 O.2 1 noname -0.2948 2 C1 1.5431 0.3462 5.5365 C.2 1 noname 0.0154 3 N1 2.3814 1.5840 5.4424 N.3 1 noname -0.0677 4 C2 0.4270 0.1171 4.5990 C.2 1 noname -0.0086 5 C3 2.9306 1.9654 6.7752 C.3 1 noname 0.0076 6 C4 1.9589 2.7719 4.6282 C.3 1 noname 0.0076 7 C5 0.6779 -0.5987 3.3926 C.2 1 noname -0.0069 8 C6 -0.8605 0.6184 4.9510 C.2 1 noname -0.0110 9 C7 1.9383 2.7827 7.6532 C.3 1 noname -0.0241 10 C8 0.8947 3.6744 5.3120 C.3 1 noname -0.0241 11 C9 -0.4049 -0.7797 2.4888 C.2 1 noname -0.0240 12 C10 2.0049 -1.1293 3.0939 C.3 1 noname 0.0087 13 C11 -1.9363 0.4380 4.0419 C.2 1 noname -0.0274 14 C12 1.0174 3.8059 6.8756 C.3 1 noname 0.0121 15 C13 -1.7114 -0.2663 2.7948 C.2 1 noname -0.0147 16 N2 -0.3676 3.8773 7.4508 N.3 1 noname -0.3002 17 C14 -2.7975 -0.4314 1.8531 C.2 1 noname 0.0474 18 C15 -0.4493 4.6580 8.7404 C.3 1 noname -0.0015 19 C16 -1.2330 2.6422 7.3192 C.3 1 noname -0.0015 20 N3 -3.7335 0.5759 1.8658 N.2 1 noname -0.2232 21 C17 -2.9650 -1.5229 0.9247 C.2 1 noname 0.0397 22 C18 -1.5056 4.1689 9.7793 C.3 1 noname -0.0403 23 C19 -1.2435 1.7620 8.5905 C.3 1 noname -0.0403 24 C20 -4.8271 0.6175 1.0517 C.2 1 noname 0.0453 25 C21 -2.1990 -2.5909 0.7546 C.1 1 noname -0.0102 26 C22 -4.0973 -1.4555 0.0943 C.2 1 noname 0.0368 27 C23 -1.6269 2.6106 9.8396 C.3 1 noname -0.0509 28 N4 -4.9751 -0.4178 0.1752 N.2 1 noname -0.2318 29 C24 -1.5237 -3.5738 0.5701 C.1 1 noname -0.0269 30 C25 -4.3370 -2.5205 -0.8752 C.3 1 noname 0.0467 31 C26 -0.7696 -4.6526 0.3786 C.2 1 noname -0.0258 32 C27 -5.6834 -3.1848 -0.5806 C.3 1 noname -0.0597 33 C28 0.4564 -4.8041 1.0984 C.2 1 noname 0.0129 34 C29 -1.1596 -5.6820 -0.5413 C.2 1 noname -0.0243 35 N5 1.2002 -5.9446 0.8626 N.2 1 noname -0.2633 36 C30 -0.3756 -6.8512 -0.7686 C.2 1 noname -0.0315 37 C31 0.8320 -6.9398 -0.0208 C.2 1 noname 0.0173 38 N6 1.6258 -8.0080 -0.1769 N.3 1 noname -0.1209 39 H1 3.0998 1.0206 7.2918 H 1 noname 0.0436 40 H2 3.7704 2.6249 6.5564 H 1 noname 0.0436 41 H3 2.8581 3.3797 4.5273 H 1 noname 0.0436 42 H4 1.4824 2.3523 3.7422 H 1 noname 0.0436 43 H5 -1.0198 1.1311 5.8996 H 1 noname 0.0631 44 H6 1.2622 2.0429 8.0817 H 1 noname 0.0296 45 H7 2.5679 3.3880 8.3053 H 1 noname 0.0296 46 H8 1.0721 4.6747 4.9170 H 1 noname 0.0296 47 H9 -0.0590 3.1784 5.1316 H 1 noname 0.0296 48 H10 -0.2322 -1.3155 1.5555 H 1 noname 0.0632 49 H11 2.5303 -1.3394 4.0255 H 1 noname 0.0280 50 H12 1.9071 -2.0487 2.5166 H 1 noname 0.0280 51 H13 2.5680 -0.3960 2.5166 H 1 noname 0.0280 52 H14 -2.9192 0.8339 4.2973 H 1 noname 0.0629 53 H15 1.5291 4.7506 7.0593 H 1 noname 0.0468 54 H16 0.5231 4.5140 9.2113 H 1 noname 0.0430 55 H17 -0.7661 5.6562 8.4382 H 1 noname 0.0430 56 H18 -2.2509 3.0111 7.1933 H 1 noname 0.0430 57 H19 -0.7695 2.0432 6.5353 H 1 noname 0.0430 58 H20 -1.1332 4.4806 10.7551 H 1 noname 0.0279 59 H21 -2.4688 4.5330 9.4218 H 1 noname 0.0279 60 H22 -2.0399 1.0308 8.4525 H 1 noname 0.0279 61 H23 -0.2171 1.4278 8.7424 H 1 noname 0.0279 62 H24 -5.5457 1.4357 1.0991 H 1 noname 0.1061 63 H25 -0.9127 2.3074 10.6051 H 1 noname 0.0267 64 H26 -2.6910 2.4217 9.9815 H 1 noname 0.0267 65 H27 -4.4171 -2.0302 -1.8454 H 1 noname 0.0329 66 H28 -3.5585 -3.2636 -0.7027 H 1 noname 0.0329 67 H29 -5.8257 -3.2550 0.4978 H 1 noname 0.0234 68 H30 -6.4856 -2.5882 -1.0148 H 1 noname 0.0234 69 H31 -5.6981 -4.1845 -1.0148 H 1 noname 0.0234 70 H32 0.8170 -4.0643 1.8131 H 1 noname 0.0853 71 H33 -2.0935 -5.5710 -1.0922 H 1 noname 0.0637 72 H34 -0.6802 -7.6281 -1.4698 H 1 noname 0.0656 73 H35 1.2230 -8.9323 -0.2357 H 1 noname 0.1257 74 H36 2.6271 -7.8889 -0.2357 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 16 19 1 21 17 20 2 22 17 21 1 23 18 22 1 24 19 23 1 25 20 24 1 26 21 25 1 27 21 26 2 28 22 27 1 29 23 27 1 30 24 28 2 31 25 29 3 32 26 30 1 33 26 28 1 34 29 31 1 35 30 32 1 36 31 33 2 37 31 34 1 38 33 35 1 39 34 36 2 40 35 37 2 41 36 37 1 42 37 38 1 43 5 39 1 44 5 40 1 45 6 41 1 46 6 42 1 47 8 43 1 48 9 44 1 49 9 45 1 50 10 46 1 51 10 47 1 52 11 48 1 53 12 49 1 54 12 50 1 55 12 51 1 56 13 52 1 57 14 53 1 58 18 54 1 59 18 55 1 60 19 56 1 61 19 57 1 62 22 58 1 63 22 59 1 64 23 60 1 65 23 61 1 66 24 62 1 67 27 63 1 68 27 64 1 69 30 65 1 70 30 66 1 71 32 67 1 72 32 68 1 73 32 69 1 74 33 70 1 75 34 71 1 76 36 72 1 77 38 73 1 78 38 74 1 @SUBSTRUCTURE 1 noname 1