@MOLECULE 50303295 67 72 1 SMALL USER_CHARGES @ATOM 1 O1 2.9138 4.5025 -9.7268 O.2 1 noname -0.2544 2 C1 1.6722 4.5985 -9.8345 C.2 1 noname 0.1200 3 N1 0.8826 4.2654 -8.8043 N.3 1 noname -0.1235 4 N2 1.1307 5.0345 -10.9800 N.3 1 noname -0.1264 5 C2 1.4241 3.8294 -7.6588 C.2 1 noname -0.0033 6 C3 1.9203 5.3677 -12.0102 C.2 1 noname -0.0206 7 C4 2.6836 4.2726 -7.2724 C.2 1 noname -0.0218 8 C5 0.7262 2.9338 -6.8568 C.2 1 noname -0.0218 9 C6 1.3586 5.8200 -13.1985 C.2 1 noname -0.0318 10 C7 3.3010 5.2609 -11.8904 C.2 1 noname -0.0318 11 C8 3.2452 3.8203 -6.0841 C.2 1 noname -0.0118 12 C9 1.2879 2.4815 -5.6685 C.2 1 noname -0.0118 13 C10 2.1777 6.1655 -14.2670 C.2 1 noname -0.0451 14 C11 4.1201 5.6065 -12.9590 C.2 1 noname -0.0451 15 C12 2.5474 2.9248 -5.2822 C.2 1 noname -0.0180 16 C13 3.5584 6.0588 -14.1473 C.2 1 noname -0.0474 17 C14 3.1091 2.4725 -4.0939 C.2 1 noname 0.0745 18 C15 4.4187 6.4218 -15.2697 C.3 1 noname 0.0178 19 N3 2.4375 1.5827 -3.2784 N.2 1 noname -0.2585 20 N4 4.3438 2.8917 -3.6912 N.2 1 noname -0.2430 21 N5 4.6460 5.2467 -16.1094 N.3 1 noname -0.3265 22 C16 2.8901 1.1333 -2.0538 C.2 1 noname 0.0576 23 C17 4.8821 2.4041 -2.5394 C.2 1 noname 0.1130 24 N6 2.0115 0.4688 -1.1938 N.3 1 noname -0.0865 25 C18 4.2198 1.5106 -1.7058 C.2 1 noname -0.0170 26 N7 6.0577 2.6937 -1.9689 N.3 1 noname 0.0463 27 C19 0.5990 0.8994 -1.1532 C.3 1 noname 0.0310 28 C20 2.5582 -0.5553 -0.2997 C.3 1 noname 0.0310 29 C21 5.0670 1.2918 -0.6145 C.2 1 noname 0.0332 30 N8 6.1569 2.0403 -0.8492 N.2 1 noname -0.2893 31 C22 7.0313 3.5663 -2.4969 C.3 1 noname -0.0146 32 C23 -0.1433 0.4035 0.1413 C.3 1 noname 0.0713 33 C24 1.6615 -0.7783 0.9687 C.3 1 noname 0.0713 34 C25 6.7726 4.9862 -1.9893 C.3 1 noname -0.0473 35 O2 0.8285 0.3832 1.2151 O.3 1 noname -0.3721 36 C26 -0.5599 -1.0818 0.0445 C.3 1 noname -0.0229 37 C27 0.6143 -1.8572 0.6827 C.3 1 noname -0.0229 38 H1 -0.1207 4.3429 -8.8913 H 1 noname 0.1385 39 H2 0.1275 5.1121 -11.0670 H 1 noname 0.1385 40 H3 3.2308 4.9749 -7.9013 H 1 noname 0.0639 41 H4 -0.2614 2.5862 -7.1598 H 1 noname 0.0639 42 H5 0.2759 5.9037 -13.2924 H 1 noname 0.0639 43 H6 3.7415 4.9063 -10.9586 H 1 noname 0.0639 44 H7 4.2329 4.1679 -5.7812 H 1 noname 0.0630 45 H8 0.7407 1.7793 -5.0397 H 1 noname 0.0630 46 H9 1.7372 6.5202 -15.1989 H 1 noname 0.0626 47 H10 5.2028 5.5228 -12.8651 H 1 noname 0.0626 48 H11 3.8616 7.1378 -15.8739 H 1 noname 0.0476 49 H12 5.3848 6.6994 -14.8482 H 1 noname 0.0476 50 H13 3.8657 4.6747 -16.3994 H 1 noname 0.1187 51 H14 5.5832 5.0070 -16.3994 H 1 noname 0.1187 52 H15 0.6378 1.9877 -1.1073 H 1 noname 0.0462 53 H16 0.1298 0.4062 -2.0044 H 1 noname 0.0462 54 H17 2.5350 -1.4766 -0.8817 H 1 noname 0.0462 55 H18 3.5108 -0.1499 0.0413 H 1 noname 0.0462 56 H19 4.9075 0.6563 0.2566 H 1 noname 0.0865 57 H20 7.9799 3.2249 -2.0824 H 1 noname 0.0487 58 H21 6.8729 3.5567 -3.5753 H 1 noname 0.0487 59 H22 -0.9879 1.0609 0.3479 H 1 noname 0.0616 60 H23 2.3055 -0.9784 1.8250 H 1 noname 0.0616 61 H24 6.7722 4.9881 -0.8993 H 1 noname 0.0247 62 H25 7.5561 5.6507 -2.3535 H 1 noname 0.0247 63 H26 5.8050 5.3316 -2.3535 H 1 noname 0.0247 64 H27 -1.4362 -1.2243 0.6768 H 1 noname 0.0294 65 H28 -0.6006 -1.3486 -1.0116 H 1 noname 0.0294 66 H29 1.0255 -2.5283 -0.0713 H 1 noname 0.0294 67 H30 0.2762 -2.2545 1.6398 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 21 51 1 57 27 52 1 58 27 53 1 59 28 54 1 60 28 55 1 61 29 56 1 62 31 57 1 63 31 58 1 64 32 59 1 65 33 60 1 66 34 61 1 67 34 62 1 68 34 63 1 69 36 64 1 70 36 65 1 71 37 66 1 72 37 67 1 @SUBSTRUCTURE 1 noname 1