@MOLECULE 50303298 66 71 1 SMALL USER_CHARGES @ATOM 1 O1 2.9303 4.4816 -9.7570 O.2 1 noname -0.2544 2 C1 1.6966 4.6737 -9.8163 C.2 1 noname 0.1200 3 N1 0.9249 4.4053 -8.7542 N.3 1 noname -0.1235 4 N2 1.1458 5.1481 -10.9420 N.3 1 noname -0.1263 5 C2 1.4757 3.9309 -7.6286 C.2 1 noname -0.0033 6 C3 1.9175 5.4165 -12.0041 C.2 1 noname -0.0204 7 C4 2.7802 4.2755 -7.2943 C.2 1 noname -0.0218 8 C5 0.7427 3.0941 -6.7952 C.2 1 noname -0.0218 9 C6 1.3461 5.9086 -13.1717 C.2 1 noname -0.0309 10 C7 3.2894 5.2029 -11.9381 C.2 1 noname -0.0309 11 C8 3.3516 3.7834 -6.1266 C.2 1 noname -0.0118 12 C9 1.3141 2.6020 -5.6275 C.2 1 noname -0.0118 13 C10 2.1466 6.1871 -14.2734 C.2 1 noname -0.0417 14 C11 4.0899 5.4813 -13.0398 C.2 1 noname -0.0417 15 C12 2.6185 2.9467 -5.2932 C.2 1 noname -0.0180 16 C13 3.5185 5.9734 -14.2075 C.2 1 noname -0.0423 17 C14 3.1899 2.4545 -4.1256 C.2 1 noname 0.0745 18 C15 4.3593 6.2659 -15.3647 C.3 1 noname 0.0683 19 N3 2.4840 1.6215 -3.2797 N.2 1 noname -0.2585 20 N4 4.4685 2.7772 -3.7739 N.2 1 noname -0.2430 21 O2 4.4583 5.1091 -16.1823 O.3 1 noname -0.3915 22 C16 2.9483 1.1408 -2.0715 C.2 1 noname 0.0576 23 C17 5.0123 2.2516 -2.6416 C.2 1 noname 0.1130 24 N5 2.0555 0.5486 -1.1743 N.3 1 noname -0.0865 25 C18 4.3161 1.4142 -1.7780 C.2 1 noname -0.0170 26 N6 6.2286 2.4500 -2.1192 N.3 1 noname 0.0463 27 C19 0.6835 1.0880 -1.0804 C.3 1 noname 0.0310 28 C20 2.5559 -0.5130 -0.2970 C.3 1 noname 0.0310 29 C21 5.1862 1.1324 -0.7197 C.2 1 noname 0.0332 30 N7 6.3208 1.7933 -1.0009 N.2 1 noname -0.2893 31 C22 7.2454 3.2430 -2.6896 C.3 1 noname -0.0146 32 C23 -0.0433 0.6542 0.2448 C.3 1 noname 0.0713 33 C24 1.6955 -0.6628 1.0068 C.3 1 noname 0.0713 34 C25 7.1181 4.6799 -2.1797 C.3 1 noname -0.0473 35 O3 0.9657 0.5606 1.2797 O.3 1 noname -0.3721 36 C26 -0.5776 -0.7944 0.1722 C.3 1 noname -0.0229 37 C27 0.5570 -1.6575 0.7678 C.3 1 noname -0.0229 38 H1 -0.0719 4.5605 -8.8022 H 1 noname 0.1385 39 H2 0.1489 5.3034 -10.9899 H 1 noname 0.1385 40 H3 3.3550 4.9317 -7.9478 H 1 noname 0.0639 41 H4 -0.2802 2.8238 -7.0573 H 1 noname 0.0639 42 H5 0.2703 6.0762 -13.2235 H 1 noname 0.0639 43 H6 3.7375 4.8170 -11.0225 H 1 noname 0.0639 44 H7 4.3745 4.0537 -5.8645 H 1 noname 0.0630 45 H8 0.7392 1.9458 -4.9740 H 1 noname 0.0630 46 H9 1.6986 6.5730 -15.1891 H 1 noname 0.0626 47 H10 5.1657 5.3137 -12.9881 H 1 noname 0.0626 48 H11 3.8405 7.0175 -15.9596 H 1 noname 0.0614 49 H12 5.3644 6.4641 -14.9922 H 1 noname 0.0614 50 H13 4.5250 4.3292 -15.6266 H 1 noname 0.2105 51 H14 0.8085 2.1701 -1.0418 H 1 noname 0.0462 52 H15 0.1440 0.6310 -1.9100 H 1 noname 0.0462 53 H16 2.4382 -1.4310 -0.8728 H 1 noname 0.0462 54 H17 3.5498 -0.1823 0.0043 H 1 noname 0.0462 55 H18 5.0125 0.5131 0.1603 H 1 noname 0.0865 56 H19 8.1802 2.8296 -2.3109 H 1 noname 0.0487 57 H20 7.0442 3.2435 -3.7609 H 1 noname 0.0487 58 H21 -0.8254 1.3758 0.4810 H 1 noname 0.0616 59 H22 2.3553 -0.9106 1.8382 H 1 noname 0.0616 60 H23 7.1181 4.6799 -1.0897 H 1 noname 0.0247 61 H24 7.9592 5.2702 -2.5431 H 1 noname 0.0247 62 H25 6.1862 5.1131 -2.5431 H 1 noname 0.0247 63 H26 -1.4367 -0.8668 0.8392 H 1 noname 0.0294 64 H27 -0.6807 -1.0595 -0.8800 H 1 noname 0.0294 65 H28 0.8847 -2.3602 0.0017 H 1 noname 0.0294 66 H29 0.2272 -2.0252 1.7395 H 1 noname 0.0294 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 5 7 2 7 5 8 1 8 6 9 2 9 6 10 1 10 7 11 1 11 8 12 2 12 9 13 1 13 10 14 2 14 11 15 2 15 12 15 1 16 13 16 2 17 14 16 1 18 15 17 1 19 16 18 1 20 17 19 2 21 17 20 1 22 18 21 1 23 19 22 1 24 20 23 2 25 22 24 1 26 22 25 2 27 23 26 1 28 23 25 1 29 24 27 1 30 24 28 1 31 25 29 1 32 26 30 1 33 26 31 1 34 27 32 1 35 28 33 1 36 29 30 2 37 31 34 1 38 32 35 1 39 32 36 1 40 33 37 1 41 33 35 1 42 36 37 1 43 3 38 1 44 4 39 1 45 7 40 1 46 8 41 1 47 9 42 1 48 10 43 1 49 11 44 1 50 12 45 1 51 13 46 1 52 14 47 1 53 18 48 1 54 18 49 1 55 21 50 1 56 27 51 1 57 27 52 1 58 28 53 1 59 28 54 1 60 29 55 1 61 31 56 1 62 31 57 1 63 32 58 1 64 33 59 1 65 34 60 1 66 34 61 1 67 34 62 1 68 36 63 1 69 36 64 1 70 37 65 1 71 37 66 1 @SUBSTRUCTURE 1 noname 1