@MOLECULE 50308791 78 82 1 SMALL USER_CHARGES @ATOM 1 O1 12.2274 1.3603 6.9343 O.2 1 noname -0.2544 2 C1 12.7791 1.2813 8.0532 C.2 1 noname 0.1202 3 N1 12.0735 1.5225 9.1666 N.3 1 noname -0.1235 4 N2 14.0760 0.9554 8.1393 N.3 1 noname -0.1233 5 C2 10.7766 1.8484 9.0805 C.2 1 noname -0.0032 6 C3 14.7815 0.7142 7.0259 C.2 1 noname -0.0054 7 C4 10.2170 2.6967 10.0889 C.2 1 noname -0.0218 8 C5 10.0136 1.3322 7.9841 C.2 1 noname -0.0218 9 C6 16.1268 0.3761 7.1152 C.2 1 noname -0.0198 10 C7 14.1681 0.8021 5.7817 C.2 1 noname -0.0198 11 C8 8.8383 3.0467 9.9983 C.2 1 noname -0.0117 12 C9 8.6349 1.6898 7.9043 C.2 1 noname -0.0117 13 C10 16.8587 0.1259 5.9603 C.2 1 noname -0.0099 14 C11 14.9000 0.5519 4.6268 C.2 1 noname -0.0099 15 C12 8.0362 2.5511 8.9065 C.2 1 noname -0.0180 16 C13 16.2453 0.2138 4.7161 C.2 1 noname -0.0110 17 C14 6.6608 2.9319 8.8460 C.2 1 noname 0.0790 18 C15 16.9772 -0.0364 3.5611 C.2 1 noname 0.0103 19 N3 5.9374 2.5025 7.7814 N.2 1 noname -0.2469 20 N4 5.9952 3.6829 9.7854 N.2 1 noname -0.2314 21 O2 16.4255 0.0427 2.4422 O.2 1 noname -0.2965 22 N5 18.2741 -0.3623 3.6472 N.3 1 noname -0.0780 23 C16 4.6134 2.7261 7.6148 C.2 1 noname 0.0924 24 C17 4.6695 3.9631 9.6525 C.2 1 noname 0.1484 25 C18 19.0165 -0.6161 2.4757 C.3 1 noname 0.0042 26 N6 4.0475 2.0847 6.5710 N.3 1 noname -0.0765 27 C19 3.9464 3.4910 8.5827 C.2 1 noname 0.0329 28 N7 3.8073 4.6493 10.4064 N.3 1 noname 0.0746 29 C20 20.4586 -0.9631 2.8509 C.3 1 noname -0.0273 30 C21 3.8876 2.7403 5.2841 C.3 1 noname 0.0282 31 C22 3.8754 0.6523 6.7211 C.3 1 noname 0.0282 32 N8 2.6777 3.8806 8.7358 N.2 1 noname -0.1448 33 N9 2.6412 4.5755 9.8332 N.2 1 noname -0.2137 34 C23 4.1057 5.3298 11.6047 C.3 1 noname -0.0043 35 C24 21.2642 -1.2385 1.5797 C.3 1 noname -0.0012 36 C25 4.2389 1.8161 4.0693 C.3 1 noname 0.0599 37 C26 4.8221 -0.0651 5.7177 C.3 1 noname 0.0599 38 C27 3.2696 4.7452 12.7449 C.3 1 noname -0.0473 39 N10 22.6422 -1.5700 1.9382 N.3 1 noname -0.3092 40 O3 4.9411 0.5733 4.4156 O.3 1 noname -0.3786 41 C28 23.4120 -1.8332 0.7235 C.3 1 noname -0.0136 42 C29 23.2408 -0.4492 2.6613 C.3 1 noname -0.0136 43 H1 12.5192 1.4586 10.0707 H 1 noname 0.1385 44 H2 14.5217 0.8915 9.0434 H 1 noname 0.1385 45 H3 10.8293 3.0691 10.9102 H 1 noname 0.0639 46 H4 10.4686 0.6867 7.2328 H 1 noname 0.0639 47 H5 16.6078 0.3072 8.0909 H 1 noname 0.0639 48 H6 13.1132 1.0672 5.7117 H 1 noname 0.0639 49 H7 8.3993 3.6905 10.7605 H 1 noname 0.0630 50 H8 8.0385 1.3048 7.0772 H 1 noname 0.0630 51 H9 17.9136 -0.1392 6.0303 H 1 noname 0.0631 52 H10 14.4190 0.6208 3.6511 H 1 noname 0.0631 53 H11 18.6810 -0.4152 4.5701 H 1 noname 0.1313 54 H12 18.5593 -1.4996 2.0302 H 1 noname 0.0433 55 H13 19.0251 0.3272 1.9296 H 1 noname 0.0433 56 H14 20.8878 -0.0718 3.3085 H 1 noname 0.0293 57 H15 20.4221 -1.8986 3.4091 H 1 noname 0.0293 58 H16 2.8231 2.9665 5.2232 H 1 noname 0.0459 59 H17 4.6170 3.5503 5.2977 H 1 noname 0.0459 60 H18 4.2104 0.4172 7.7314 H 1 noname 0.0459 61 H19 2.8470 0.4443 6.4257 H 1 noname 0.0459 62 H20 5.1546 5.1124 11.8064 H 1 noname 0.0488 63 H21 3.7841 6.3582 11.4402 H 1 noname 0.0488 64 H22 20.8508 -2.1341 1.1160 H 1 noname 0.0430 65 H23 21.3166 -0.3073 1.0154 H 1 noname 0.0430 66 H24 3.2928 1.4810 3.6440 H 1 noname 0.0580 67 H25 4.9504 2.3640 3.4515 H 1 noname 0.0580 68 H26 5.8270 -0.0091 6.1363 H 1 noname 0.0580 69 H27 4.3755 -1.0353 5.5005 H 1 noname 0.0580 70 H28 3.3032 3.6567 12.6990 H 1 noname 0.0247 71 H29 3.6727 5.0812 13.7003 H 1 noname 0.0247 72 H30 2.2372 5.0812 12.6477 H 1 noname 0.0247 73 H31 23.5043 -2.9095 0.5778 H 1 noname 0.0394 74 H32 22.9010 -1.3931 -0.1329 H 1 noname 0.0394 75 H33 24.4045 -1.3931 0.8198 H 1 noname 0.0394 76 H34 23.1501 -0.6190 3.7341 H 1 noname 0.0394 77 H35 24.2943 -0.3657 2.3944 H 1 noname 0.0394 78 H36 22.7242 0.4728 2.3944 H 1 noname 0.0394 @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 2 23 18 22 1 24 19 23 1 25 20 24 2 26 22 25 1 27 23 26 1 28 23 27 2 29 24 28 1 30 24 27 1 31 25 29 1 32 26 30 1 33 26 31 1 34 27 32 1 35 28 33 1 36 28 34 1 37 29 35 1 38 30 36 1 39 31 37 1 40 32 33 2 41 34 38 1 42 35 39 1 43 36 40 1 44 37 40 1 45 39 41 1 46 39 42 1 47 3 43 1 48 4 44 1 49 7 45 1 50 8 46 1 51 9 47 1 52 10 48 1 53 11 49 1 54 12 50 1 55 13 51 1 56 14 52 1 57 22 53 1 58 25 54 1 59 25 55 1 60 29 56 1 61 29 57 1 62 30 58 1 63 30 59 1 64 31 60 1 65 31 61 1 66 34 62 1 67 34 63 1 68 35 64 1 69 35 65 1 70 36 66 1 71 36 67 1 72 37 68 1 73 37 69 1 74 38 70 1 75 38 71 1 76 38 72 1 77 41 73 1 78 41 74 1 79 41 75 1 80 42 76 1 81 42 77 1 82 42 78 1 @SUBSTRUCTURE 1 noname 1