@MOLECULE 50346974 68 73 1 SMALL USER_CHARGES @ATOM 1 O1 7.4510 -6.8296 -9.3727 O.2 1 noname -0.2762 2 C1 6.8870 -7.8537 -9.8149 C.2 1 noname 0.1014 3 N1 6.5614 -8.8827 -8.9326 N.3 1 noname -0.1150 4 C2 6.5978 -7.9363 -11.1912 C.2 1 noname 0.0510 5 C3 5.9961 -10.1094 -9.3718 C.2 1 noname 0.0126 6 C4 6.8269 -8.5775 -7.6053 C.2 1 noname -0.0169 7 C5 5.9631 -9.0938 -11.6723 C.2 1 noname 0.0024 8 C6 5.6981 -11.3205 -8.6234 C.2 1 noname 0.0155 9 C7 5.6695 -10.1500 -10.7947 C.2 1 noname 0.0109 10 C8 5.9362 -7.6897 -6.9053 C.2 1 noname -0.0310 11 C9 7.9731 -9.1520 -6.9557 C.2 1 noname -0.0345 12 C10 5.1713 -12.4401 -9.3806 C.2 1 noname 0.0353 13 C11 5.8468 -11.5595 -7.2053 C.2 1 noname -0.0284 14 C12 5.0626 -11.2301 -11.4289 C.2 1 noname 0.0079 15 C13 6.1256 -7.4513 -5.5153 C.2 1 noname -0.0345 16 C14 8.1272 -8.9713 -5.5509 C.2 1 noname -0.0389 17 N2 4.8569 -12.3313 -10.6876 N.2 1 noname -0.2444 18 C15 4.8986 -13.7263 -8.8469 C.2 1 noname -0.0137 19 C16 5.5433 -12.8345 -6.6373 C.2 1 noname -0.0555 20 C17 7.1742 -8.1647 -4.8280 C.2 1 noname -0.0425 21 C18 5.2761 -6.5039 -4.7994 C.3 1 noname 0.0030 22 C19 5.0901 -13.9073 -7.4557 C.2 1 noname -0.0460 23 C20 7.2113 -8.1599 -3.3836 C.2 1 noname -0.0244 24 C21 7.2608 -9.4033 -2.6377 C.2 1 noname -0.0335 25 C22 7.1408 -6.9153 -2.6636 C.2 1 noname -0.0335 26 C23 7.2486 -9.4129 -1.2143 C.2 1 noname -0.0139 27 C24 7.1155 -6.9002 -1.2433 C.2 1 noname -0.0139 28 C25 7.1866 -8.1441 -0.5508 C.2 1 noname -0.0115 29 C26 7.2935 -7.9710 0.9113 C.2 1 noname 0.0117 30 O2 7.5634 -6.8528 1.4003 O.2 1 noname -0.2962 31 N3 7.0768 -9.1378 1.7854 N.3 1 noname -0.0757 32 C27 7.4004 -8.8615 3.1942 C.3 1 noname 0.0168 33 C28 6.5482 -9.9120 3.9695 C.3 1 noname -0.0244 34 C29 8.9459 -8.8334 3.4590 C.3 1 noname -0.0244 35 C30 7.3296 -10.8594 4.9270 C.3 1 noname -0.0006 36 C31 9.5008 -10.2634 3.6744 C.3 1 noname -0.0006 37 N4 8.8169 -11.0137 4.7705 N.3 1 noname -0.3061 38 C32 9.1519 -12.4333 4.6720 C.3 1 noname -0.0133 39 H1 6.8593 -7.1233 -11.8685 H 1 noname 0.0675 40 H2 5.6982 -9.1724 -12.7267 H 1 noname 0.0631 41 H3 5.1168 -7.1971 -7.4287 H 1 noname 0.0642 42 H4 8.7150 -9.7167 -7.5204 H 1 noname 0.0639 43 H5 6.1953 -10.7612 -6.5500 H 1 noname 0.0630 44 H6 4.7575 -11.2141 -12.4752 H 1 noname 0.0846 45 H7 8.9635 -9.4440 -5.0358 H 1 noname 0.0629 46 H8 4.5553 -14.5436 -9.4810 H 1 noname 0.0645 47 H9 5.6591 -12.9910 -5.5648 H 1 noname 0.0622 48 H10 5.4011 -6.6433 -3.7256 H 1 noname 0.0280 49 H11 5.5591 -5.4864 -5.0691 H 1 noname 0.0280 50 H12 4.2339 -6.6748 -5.0691 H 1 noname 0.0280 51 H13 4.8867 -14.8813 -7.0108 H 1 noname 0.0623 52 H14 7.3086 -10.3578 -3.1619 H 1 noname 0.0629 53 H15 7.1059 -5.9686 -3.2028 H 1 noname 0.0629 54 H16 7.2850 -10.3493 -0.6576 H 1 noname 0.0630 55 H17 7.0434 -5.9587 -0.6989 H 1 noname 0.0630 56 H18 6.7424 -10.0314 1.4542 H 1 noname 0.1316 57 H19 7.1124 -7.8502 3.4813 H 1 noname 0.0470 58 H20 5.8901 -9.3300 4.6147 H 1 noname 0.0295 59 H21 6.1252 -10.5621 3.2037 H 1 noname 0.0295 60 H22 9.4123 -8.4602 2.5472 H 1 noname 0.0295 61 H23 9.0917 -8.3053 4.4013 H 1 noname 0.0295 62 H24 7.2170 -10.4228 5.9193 H 1 noname 0.0431 63 H25 6.9423 -11.8578 4.7236 H 1 noname 0.0431 64 H26 9.2801 -10.8225 2.7651 H 1 noname 0.0431 65 H27 10.5325 -10.1494 4.0072 H 1 noname 0.0431 66 H28 9.2511 -12.8535 5.6729 H 1 noname 0.0394 67 H29 8.3610 -12.9569 4.1349 H 1 noname 0.0394 68 H30 10.0934 -12.5481 4.1349 H 1 noname 0.0394 @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 5 8 1 8 5 9 2 9 6 10 2 10 6 11 1 11 7 9 1 12 8 12 1 13 8 13 2 14 9 14 1 15 10 15 1 16 11 16 2 17 12 17 1 18 12 18 2 19 13 19 1 20 14 17 2 21 15 20 2 22 15 21 1 23 16 20 1 24 18 22 1 25 19 22 2 26 20 23 1 27 23 24 2 28 23 25 1 29 24 26 1 30 25 27 2 31 26 28 2 32 27 28 1 33 28 29 1 34 29 30 2 35 29 31 1 36 31 32 1 37 32 33 1 38 32 34 1 39 33 35 1 40 34 36 1 41 35 37 1 42 36 37 1 43 37 38 1 44 4 39 1 45 7 40 1 46 10 41 1 47 11 42 1 48 13 43 1 49 14 44 1 50 16 45 1 51 18 46 1 52 19 47 1 53 21 48 1 54 21 49 1 55 21 50 1 56 22 51 1 57 24 52 1 58 25 53 1 59 26 54 1 60 27 55 1 61 31 56 1 62 32 57 1 63 33 58 1 64 33 59 1 65 34 60 1 66 34 61 1 67 35 62 1 68 35 63 1 69 36 64 1 70 36 65 1 71 38 66 1 72 38 67 1 73 38 68 1 @SUBSTRUCTURE 1 noname 1