@MOLECULE 178331 73 78 1 SMALL USER_CHARGES @ATOM 1 O1 6.3027 0.8601 -4.7313 O.2 1 noname -0.2883 2 C1 6.0108 2.0356 -4.4225 C.2 1 noname 0.0383 3 N1 6.6251 3.2129 -5.0260 N.3 1 noname -0.0608 4 C2 5.0022 2.3953 -3.4025 C.2 1 noname 0.0420 5 C3 5.9341 3.6481 -6.2452 C.3 1 noname 0.0353 6 C4 7.7590 3.8619 -4.4957 C.3 1 noname 0.0034 7 C5 3.8574 3.0948 -3.9136 C.2 1 noname 0.1075 8 C6 5.0833 2.0996 -1.9853 C.2 1 noname 0.0738 9 C7 4.5386 4.2564 -5.9804 C.3 1 noname 0.0843 10 C8 7.3129 4.9480 -3.5148 C.3 1 noname -0.0519 11 O2 3.6258 3.3918 -5.2679 O.3 1 noname -0.2253 12 N2 2.8477 3.3980 -3.0458 N.2 1 noname -0.2069 13 N3 4.0053 2.4799 -1.2551 N.2 1 noname -0.2357 14 C9 6.1438 1.3952 -1.2510 C.2 1 noname -0.0273 15 C10 3.9073 4.6814 -7.3077 C.3 1 noname -0.0342 16 C11 4.7732 5.4615 -5.0674 C.3 1 noname -0.0342 17 C12 2.8794 3.0960 -1.7106 C.2 1 noname 0.1040 18 C13 6.0375 1.0541 0.1669 C.2 1 noname -0.0200 19 C14 7.2886 0.9872 -1.9876 C.2 1 noname -0.0200 20 N4 1.8440 3.3629 -0.8320 N.3 1 noname -0.0527 21 C15 7.0910 0.3379 0.8085 C.2 1 noname -0.0248 22 C16 8.3262 0.2811 -1.3585 C.2 1 noname -0.0248 23 C17 1.1010 4.6068 -1.0019 C.3 1 noname 0.0325 24 C18 1.5663 2.4154 0.2642 C.3 1 noname 0.0325 25 C19 8.2459 -0.0075 0.0445 C.2 1 noname -0.0064 26 C20 0.3866 5.0618 0.3276 C.3 1 noname 0.0713 27 C21 0.8008 3.0945 1.4643 C.3 1 noname 0.0713 28 N5 9.3608 -0.5680 0.6368 N.3 1 noname -0.1234 29 O3 1.0999 4.5117 1.4647 O.3 1 noname -0.3721 30 C22 -1.0026 4.4181 0.4938 C.3 1 noname -0.0229 31 C23 -0.7266 3.1081 1.2637 C.3 1 noname -0.0229 32 C24 10.6860 -0.0639 0.3669 C.2 1 noname 0.1272 33 O4 10.8489 1.0498 -0.1767 O.2 1 noname -0.2530 34 N6 11.8025 -0.8657 0.7346 N.3 1 noname -0.0877 35 C25 12.9402 -1.1036 -0.0090 C.2 1 noname 0.0977 36 N7 14.0447 -1.6243 0.5430 N.2 1 noname -0.1442 37 C26 13.2120 -0.8065 -1.3447 C.2 1 noname 0.0655 38 O5 15.0080 -1.6181 -0.3396 O.3 1 noname -0.3265 39 C27 14.5535 -1.1244 -1.5104 C.2 1 noname 0.0951 40 C28 15.3331 -0.9548 -2.7332 C.3 1 noname 0.0591 41 H1 6.5557 4.4468 -6.6499 H 1 noname 0.0465 42 H2 5.7774 2.7351 -6.8197 H 1 noname 0.0465 43 H3 8.2937 3.0958 -3.9343 H 1 noname 0.0433 44 H4 8.2373 4.3478 -5.3462 H 1 noname 0.0433 45 H5 7.4573 4.5965 -2.4932 H 1 noname 0.0243 46 H6 7.9050 5.8488 -3.6762 H 1 noname 0.0243 47 H7 6.2585 5.1725 -3.6762 H 1 noname 0.0243 48 H8 3.6348 3.7951 -7.8807 H 1 noname 0.0260 49 H9 3.0150 5.2759 -7.1118 H 1 noname 0.0260 50 H10 4.6224 5.2759 -7.8763 H 1 noname 0.0260 51 H11 4.7118 5.1457 -4.0259 H 1 noname 0.0260 52 H12 5.7611 5.8785 -5.2629 H 1 noname 0.0260 53 H13 4.0140 6.2187 -5.2629 H 1 noname 0.0260 54 H14 5.1627 1.3370 0.7524 H 1 noname 0.0630 55 H15 7.3719 1.2190 -3.0494 H 1 noname 0.0630 56 H16 7.0151 0.0606 1.8599 H 1 noname 0.0639 57 H17 9.1830 -0.0388 -1.9515 H 1 noname 0.0639 58 H18 1.8595 5.3525 -1.2399 H 1 noname 0.0462 59 H19 0.3240 4.3687 -1.7283 H 1 noname 0.0462 60 H20 0.8973 1.6725 -0.1699 H 1 noname 0.0462 61 H21 2.5479 2.1163 0.6319 H 1 noname 0.0462 62 H22 0.3611 6.1513 0.3447 H 1 noname 0.0616 63 H23 1.1054 2.5995 2.3863 H 1 noname 0.0616 64 H24 9.2075 -1.3437 1.2652 H 1 noname 0.1385 65 H25 -1.5959 5.0668 1.1382 H 1 noname 0.0294 66 H26 -1.3684 4.1531 -0.4982 H 1 noname 0.0294 67 H27 -0.9841 2.2751 0.6096 H 1 noname 0.0294 68 H28 -1.1908 3.1933 2.2462 H 1 noname 0.0294 69 H29 11.7854 -1.3226 1.6352 H 1 noname 0.1401 70 H30 12.5262 -0.4122 -2.0947 H 1 noname 0.0682 71 H31 15.5913 -1.9333 -3.1381 H 1 noname 0.0301 72 H32 14.7446 -0.4022 -3.4656 H 1 noname 0.0301 73 H33 16.2454 -0.4022 -2.5087 H 1 noname 0.0301 @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 8 14 1 14 9 15 1 15 9 16 1 16 9 11 1 17 12 17 2 18 13 17 1 19 14 18 2 20 14 19 1 21 17 20 1 22 18 21 1 23 19 22 2 24 20 23 1 25 20 24 1 26 21 25 2 27 22 25 1 28 23 26 1 29 24 27 1 30 25 28 1 31 26 29 1 32 26 30 1 33 27 31 1 34 27 29 1 35 28 32 1 36 30 31 1 37 32 33 2 38 32 34 1 39 34 35 1 40 35 36 2 41 35 37 1 42 36 38 1 43 37 39 2 44 38 39 1 45 39 40 1 46 5 41 1 47 5 42 1 48 6 43 1 49 6 44 1 50 10 45 1 51 10 46 1 52 10 47 1 53 15 48 1 54 15 49 1 55 15 50 1 56 16 51 1 57 16 52 1 58 16 53 1 59 18 54 1 60 19 55 1 61 21 56 1 62 22 57 1 63 23 58 1 64 23 59 1 65 24 60 1 66 24 61 1 67 26 62 1 68 27 63 1 69 28 64 1 70 30 65 1 71 30 66 1 72 31 67 1 73 31 68 1 74 34 69 1 75 37 70 1 76 40 71 1 77 40 72 1 78 40 73 1 @SUBSTRUCTURE 1 noname 1