@MOLECULE 115968 68 72 1 SMALL USER_CHARGES @ATOM 1 O1 4.4619 -2.5747 9.9124 O.2 1 noname -0.2948 2 C1 4.7625 -3.2964 8.9371 C.2 1 noname 0.0155 3 N1 4.5463 -4.7584 8.9632 N.3 1 noname -0.0673 4 C2 5.3496 -2.7258 7.7073 C.2 1 noname -0.0086 5 C3 3.7422 -5.5016 7.9883 C.3 1 noname 0.0131 6 C4 4.6851 -5.5413 10.1885 C.3 1 noname 0.0067 7 C5 5.6732 -1.3420 7.8112 C.2 1 noname -0.0069 8 C6 5.5226 -3.4825 6.4974 C.2 1 noname -0.0110 9 C7 4.4755 -6.8398 8.0842 C.3 1 noname -0.0013 10 C8 4.6148 -6.9757 9.6212 C.3 1 noname -0.0317 11 C9 6.1331 -0.7215 6.6204 C.2 1 noname -0.0240 12 C10 5.5399 -0.6074 9.0659 C.3 1 noname 0.0087 13 C11 5.9741 -2.8288 5.3312 C.2 1 noname -0.0274 14 C12 3.6852 -7.9308 7.3725 C.3 1 noname 0.0049 15 C13 5.8338 -6.9623 7.3573 C.3 1 noname -0.0322 16 C14 6.2748 -1.4335 5.3598 C.2 1 noname -0.0146 17 N2 4.6221 -9.0468 7.2171 N.3 1 noname -0.3056 18 C15 5.9274 -8.4362 6.9334 C.3 1 noname -0.0014 19 C16 6.7230 -0.8107 4.1223 C.2 1 noname 0.0474 20 C17 4.2130 -9.8720 6.0817 C.3 1 noname -0.0133 21 N3 6.7807 -1.5909 2.9707 N.2 1 noname -0.2232 22 C18 7.1282 0.5604 3.9878 C.2 1 noname 0.0397 23 C19 7.1988 -1.1339 1.7566 C.2 1 noname 0.0453 24 C20 7.1374 1.4284 4.9500 C.1 1 noname -0.0102 25 C21 7.5598 1.0222 2.7286 C.2 1 noname 0.0368 26 N4 7.5814 0.1679 1.6672 N.2 1 noname -0.2318 27 C22 7.0907 2.1213 5.9206 C.1 1 noname -0.0269 28 C23 7.9819 2.4099 2.5617 C.3 1 noname 0.0467 29 C24 7.0283 2.8642 6.9967 C.2 1 noname -0.0258 30 C25 9.4367 2.4471 2.0895 C.3 1 noname -0.0597 31 C26 5.8115 2.9807 7.7307 C.2 1 noname 0.0129 32 C27 8.1890 3.5927 7.3843 C.2 1 noname -0.0243 33 N5 5.8417 3.8321 8.8104 N.2 1 noname -0.2633 34 C28 8.1839 4.4613 8.5018 C.2 1 noname -0.0315 35 C29 6.9490 4.5555 9.2099 C.2 1 noname 0.0173 36 N6 6.8616 5.3582 10.2793 N.3 1 noname -0.1209 37 H1 2.7309 -5.6079 8.3808 H 1 noname 0.0442 38 H2 3.9011 -5.0654 7.0021 H 1 noname 0.0442 39 H3 5.6822 -5.3593 10.5894 H 1 noname 0.0436 40 H4 3.8067 -5.3531 10.8058 H 1 noname 0.0436 41 H5 5.3114 -4.5514 6.4642 H 1 noname 0.0631 42 H6 5.5752 -7.4510 9.8211 H 1 noname 0.0286 43 H7 3.6953 -7.4272 9.9937 H 1 noname 0.0286 44 H8 6.3860 0.3373 6.6759 H 1 noname 0.0632 45 H9 5.4521 -1.3127 9.8923 H 1 noname 0.0280 46 H10 6.4191 0.0194 9.2151 H 1 noname 0.0280 47 H11 4.6491 0.0194 9.0270 H 1 noname 0.0280 48 H12 6.0904 -3.4003 4.4104 H 1 noname 0.0629 49 H13 2.8927 -8.2694 8.0399 H 1 noname 0.0436 50 H14 3.4403 -7.5773 6.3709 H 1 noname 0.0436 51 H15 5.7817 -6.3606 6.4500 H 1 noname 0.0286 52 H16 6.6209 -6.7787 8.0887 H 1 noname 0.0286 53 H17 6.0573 -8.4687 5.8517 H 1 noname 0.0430 54 H18 6.6494 -8.9294 7.5841 H 1 noname 0.0430 55 H19 4.3080 -10.9254 6.3453 H 1 noname 0.0394 56 H20 3.1758 -9.6530 5.8284 H 1 noname 0.0394 57 H21 4.8504 -9.6530 5.2250 H 1 noname 0.0394 58 H22 7.2263 -1.7883 0.8854 H 1 noname 0.1061 59 H23 7.3651 2.8165 1.7602 H 1 noname 0.0329 60 H24 7.9469 2.8555 3.5559 H 1 noname 0.0329 61 H25 10.0993 2.4641 2.9549 H 1 noname 0.0234 62 H26 9.6465 1.5622 1.4886 H 1 noname 0.0234 63 H27 9.6009 3.3416 1.4886 H 1 noname 0.0234 64 H28 4.8981 2.4424 7.4775 H 1 noname 0.0853 65 H29 9.1081 3.4823 6.8088 H 1 noname 0.0637 66 H30 9.0717 5.0203 8.7973 H 1 noname 0.0656 67 H31 7.7004 5.6607 10.7535 H 1 noname 0.1257 68 H32 5.9569 5.6607 10.6111 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 9 5 1 9 6 10 1 10 7 11 1 11 7 12 1 12 8 13 2 13 9 14 1 14 9 15 1 15 9 10 1 16 11 16 2 17 13 16 1 18 14 17 1 19 15 18 1 20 16 19 1 21 17 20 1 22 17 18 1 23 19 21 2 24 19 22 1 25 21 23 1 26 22 24 1 27 22 25 2 28 23 26 2 29 24 27 3 30 25 28 1 31 25 26 1 32 27 29 1 33 28 30 1 34 29 31 2 35 29 32 1 36 31 33 1 37 32 34 2 38 33 35 2 39 34 35 1 40 35 36 1 41 5 37 1 42 5 38 1 43 6 39 1 44 6 40 1 45 8 41 1 46 10 42 1 47 10 43 1 48 11 44 1 49 12 45 1 50 12 46 1 51 12 47 1 52 13 48 1 53 14 49 1 54 14 50 1 55 15 51 1 56 15 52 1 57 18 53 1 58 18 54 1 59 20 55 1 60 20 56 1 61 20 57 1 62 23 58 1 63 28 59 1 64 28 60 1 65 30 61 1 66 30 62 1 67 30 63 1 68 31 64 1 69 32 65 1 70 34 66 1 71 36 67 1 72 36 68 1 @SUBSTRUCTURE 1 noname 1