@MOLECULE 222633 66 70 1 SMALL USER_CHARGES @ATOM 1 S1 0.6751 1.6130 -1.3618 S.3 1 noname -0.0967 2 C1 1.1559 0.6992 0.1178 C.2 1 noname 0.0178 3 C2 -0.9250 1.7940 -2.1844 C.3 1 noname -0.0134 4 C3 2.5766 0.8454 0.2350 C.2 1 noname 0.0601 5 C4 0.5101 -0.0661 1.1884 C.2 1 noname 0.0460 6 N1 3.2723 0.2712 1.2320 N.2 1 noname -0.2364 7 N2 3.3791 1.6109 -0.5533 N.3 1 noname -0.0865 8 N3 1.3540 -0.5737 2.1449 N.2 1 noname -0.2485 9 C5 -0.8982 -0.3782 1.4324 C.2 1 noname -0.0084 10 C6 2.7132 -0.4447 2.2121 C.2 1 noname 0.0662 11 C7 3.8588 1.1061 -1.8297 C.3 1 noname 0.0282 12 C8 3.7229 2.9239 -0.0563 C.3 1 noname 0.0282 13 C9 -1.4190 -1.1555 2.5586 C.2 1 noname 0.0029 14 C10 -1.8009 0.1439 0.4571 C.2 1 noname 0.0029 15 C11 3.5251 -1.0309 3.2180 C.2 1 noname -0.0182 16 C12 5.2718 1.6658 -2.1876 C.3 1 noname 0.0599 17 C13 5.2705 3.1091 -0.1310 C.3 1 noname 0.0599 18 C14 -2.8301 -1.3842 2.6477 C.2 1 noname 0.0063 19 C15 -3.1913 -0.1018 0.5747 C.2 1 noname 0.0063 20 C16 2.8239 -1.8735 4.1282 C.2 1 noname -0.0126 21 C17 4.9578 -0.8556 3.2816 C.2 1 noname -0.0126 22 O1 5.9553 2.1406 -0.9904 O.3 1 noname -0.3786 23 N4 -3.6120 -0.8445 1.6515 N.2 1 noname -0.2428 24 C18 3.5435 -2.5613 5.1122 C.2 1 noname -0.0220 25 C19 5.6913 -1.5215 4.3073 C.2 1 noname -0.0220 26 C20 4.9624 -2.3355 5.2289 C.2 1 noname -0.0041 27 N5 5.6739 -2.8302 6.2986 N.3 1 noname -0.1236 28 C21 5.1808 -2.9248 7.5754 C.2 1 noname 0.1202 29 O2 4.0740 -2.3707 7.7662 O.2 1 noname -0.2544 30 N6 5.7665 -3.5532 8.6515 N.3 1 noname -0.1233 31 C22 5.2328 -3.7297 9.9180 C.2 1 noname -0.0057 32 C23 6.0762 -4.3418 10.9061 C.2 1 noname -0.0199 33 C24 3.8856 -3.3332 10.2460 C.2 1 noname -0.0199 34 C25 5.5656 -4.5453 12.2291 C.2 1 noname -0.0103 35 C26 3.3640 -3.5144 11.5344 C.2 1 noname -0.0103 36 C27 4.2194 -4.1158 12.4860 C.2 1 noname -0.0112 37 C28 3.5831 -4.2680 13.7906 C.2 1 noname 0.0067 38 O3 4.2756 -4.2403 14.8309 O.2 1 noname -0.2978 39 N7 2.2564 -4.4374 13.8733 N.3 1 noname -0.0883 40 H1 -1.7110 1.8829 -1.4345 H 1 noname 0.0347 41 H2 -0.9142 2.6884 -2.8073 H 1 noname 0.0347 42 H3 -1.1142 0.9197 -2.8073 H 1 noname 0.0347 43 H4 3.9590 0.0303 -1.6859 H 1 noname 0.0459 44 H5 3.1559 1.4944 -2.5667 H 1 noname 0.0459 45 H6 3.2629 3.6280 -0.7496 H 1 noname 0.0459 46 H7 3.4314 2.9239 0.9940 H 1 noname 0.0459 47 H8 -0.7601 -1.5617 3.3260 H 1 noname 0.0645 48 H9 -1.4271 0.7325 -0.3807 H 1 noname 0.0645 49 H10 5.8752 0.8347 -2.5527 H 1 noname 0.0580 50 H11 5.1307 2.5508 -2.8082 H 1 noname 0.0580 51 H12 5.4521 4.0724 -0.6076 H 1 noname 0.0580 52 H13 5.6622 2.9124 0.8670 H 1 noname 0.0580 53 H14 -3.2962 -1.9534 3.4519 H 1 noname 0.0839 54 H15 -3.9194 0.2713 -0.1455 H 1 noname 0.0839 55 H16 1.7418 -1.9915 4.0720 H 1 noname 0.0630 56 H17 5.4811 -0.2262 2.5617 H 1 noname 0.0630 57 H18 3.0143 -3.2524 5.7683 H 1 noname 0.0639 58 H19 6.7731 -1.4120 4.3842 H 1 noname 0.0639 59 H20 6.6199 -3.1444 6.1358 H 1 noname 0.1385 60 H21 6.6916 -3.9268 8.4941 H 1 noname 0.1385 61 H22 7.0917 -4.6482 10.6551 H 1 noname 0.0639 62 H23 3.2390 -2.8809 9.4941 H 1 noname 0.0639 63 H24 6.1747 -5.0069 13.0062 H 1 noname 0.0631 64 H25 2.3489 -3.2047 11.7828 H 1 noname 0.0631 65 H26 1.6456 -3.6336 13.9045 H 1 noname 0.1274 66 H27 1.8672 -5.3689 13.9045 H 1 noname 0.1274 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 4 6 1 6 4 7 1 7 5 8 2 8 5 9 1 9 6 10 2 10 7 11 1 11 7 12 1 12 8 10 1 13 9 13 2 14 9 14 1 15 10 15 1 16 11 16 1 17 12 17 1 18 13 18 1 19 14 19 2 20 15 20 2 21 15 21 1 22 16 22 1 23 17 22 1 24 18 23 2 25 19 23 1 26 20 24 1 27 21 25 2 28 24 26 2 29 25 26 1 30 26 27 1 31 27 28 1 32 28 29 2 33 28 30 1 34 30 31 1 35 31 32 2 36 31 33 1 37 32 34 1 38 33 35 2 39 34 36 2 40 35 36 1 41 36 37 1 42 37 38 2 43 37 39 1 44 3 40 1 45 3 41 1 46 3 42 1 47 11 43 1 48 11 44 1 49 12 45 1 50 12 46 1 51 13 47 1 52 14 48 1 53 16 49 1 54 16 50 1 55 17 51 1 56 17 52 1 57 18 53 1 58 19 54 1 59 20 55 1 60 21 56 1 61 24 57 1 62 25 58 1 63 27 59 1 64 30 60 1 65 32 61 1 66 33 62 1 67 34 63 1 68 35 64 1 69 39 65 1 70 39 66 1 @SUBSTRUCTURE 1 noname 1