@MOLECULE 50316263 77 83 1 SMALL USER_CHARGES @ATOM 1 O1 10.3270 -7.1742 0.3065 O.2 1 noname -0.2522 2 C1 10.9965 -6.3477 0.9633 C.2 1 noname 0.1294 3 N1 10.3604 -5.2273 1.5323 N.3 1 noname -0.1223 4 N2 12.3612 -6.5408 1.1266 N.3 1 noname -0.0952 5 C2 9.0299 -5.0007 1.3439 C.2 1 noname -0.0033 6 C3 12.8018 -7.8045 0.9214 C.2 1 noname -0.0076 7 C4 8.0708 -6.0456 1.0515 C.2 1 noname -0.0217 8 C5 8.6758 -3.6204 1.3778 C.2 1 noname -0.0217 9 N3 14.1123 -8.0442 1.0137 N.2 1 noname -0.2180 10 N4 12.0898 -8.9279 0.6307 N.3 1 noname -0.0256 11 C6 6.7390 -5.7072 0.7514 C.2 1 noname -0.0118 12 C7 7.3297 -3.2762 1.0868 C.2 1 noname -0.0118 13 C8 14.2241 -9.3711 0.9271 C.2 1 noname 0.0125 14 C9 12.9688 -9.9297 0.6966 C.2 1 noname -0.0739 15 C10 6.3837 -4.3234 0.7727 C.2 1 noname -0.0179 16 C11 5.0255 -4.0083 0.5003 C.2 1 noname 0.0746 17 N5 4.6584 -2.7008 0.5037 N.2 1 noname -0.2583 18 N6 4.0455 -4.9330 0.2675 N.2 1 noname -0.2427 19 C12 3.3909 -2.2527 0.3312 C.2 1 noname 0.0576 20 C13 2.7537 -4.5430 0.0747 C.2 1 noname 0.1132 21 N7 3.1837 -0.9290 0.4740 N.3 1 noname -0.0868 22 C14 2.3960 -3.2113 0.1197 C.2 1 noname -0.0167 23 N8 1.6350 -5.2272 -0.1678 N.3 1 noname 0.0477 24 C15 3.1701 -0.0644 -0.6872 C.3 1 noname 0.0281 25 C16 3.1785 -0.4417 1.8300 C.3 1 noname 0.0281 26 C17 1.0154 -3.1324 -0.0443 C.2 1 noname 0.0335 27 N9 0.6225 -4.4078 -0.2008 N.2 1 noname -0.2883 28 C18 1.6031 -6.6182 -0.4233 C.3 1 noname -0.0043 29 C19 3.9375 1.2659 -0.4057 C.3 1 noname 0.0599 30 C20 4.4121 0.4977 1.9763 C.3 1 noname 0.0599 31 C21 1.7557 -7.3183 0.9724 C.3 1 noname -0.0195 32 C22 0.4647 -7.0396 -1.4385 C.3 1 noname -0.0195 33 O2 4.8331 1.1823 0.7484 O.3 1 noname -0.3786 34 C23 0.8459 -8.5429 1.0133 C.3 1 noname 0.0004 35 C24 -0.8259 -7.4198 -0.6757 C.3 1 noname 0.0004 36 N10 -0.5612 -8.3845 0.4302 N.3 1 noname -0.2988 37 C25 -1.6310 -8.3352 1.4584 C.3 1 noname 0.0234 38 C26 -1.7694 -9.5512 2.3212 C.2 1 noname -0.0487 39 C27 -2.6854 -9.5216 3.4235 C.2 1 noname -0.0531 40 C28 -0.9453 -10.7177 2.1030 C.2 1 noname -0.0531 41 C29 -2.7514 -10.6450 4.3170 C.2 1 noname -0.0595 42 C30 -0.9525 -11.8148 2.9927 C.2 1 noname -0.0595 43 C31 -1.8615 -11.7403 4.0812 C.2 1 noname -0.0613 44 H1 10.8754 -4.5644 2.0940 H 1 noname 0.1385 45 H2 12.9999 -5.8010 1.3812 H 1 noname 0.1414 46 H3 8.3544 -7.0981 1.0572 H 1 noname 0.0639 47 H4 9.4110 -2.8525 1.6187 H 1 noname 0.0639 48 H5 11.1070 -9.0030 0.4105 H 1 noname 0.1547 49 H6 6.0130 -6.4843 0.5126 H 1 noname 0.0630 50 H7 7.0284 -2.2288 1.1041 H 1 noname 0.0630 51 H8 15.1703 -9.9030 1.0265 H 1 noname 0.0853 52 H9 12.7147 -10.9838 0.5855 H 1 noname 0.0806 53 H10 3.7207 -0.6104 -1.4533 H 1 noname 0.0459 54 H11 2.1203 0.1838 -0.8433 H 1 noname 0.0459 55 H12 2.2728 0.1561 1.9321 H 1 noname 0.0459 56 H13 3.3297 -1.3148 2.4647 H 1 noname 0.0459 57 H14 0.3731 -2.2517 -0.0492 H 1 noname 0.0865 58 H15 2.4860 -6.8678 -1.0118 H 1 noname 0.0528 59 H16 4.5964 1.4435 -1.2556 H 1 noname 0.0580 60 H17 3.1947 2.0132 -0.1265 H 1 noname 0.0580 61 H18 4.1125 1.3047 2.6450 H 1 noname 0.0580 62 H19 5.2595 -0.1375 2.2342 H 1 noname 0.0580 63 H20 2.7777 -7.6913 1.0393 H 1 noname 0.0299 64 H21 1.3771 -6.6277 1.7260 H 1 noname 0.0299 65 H22 0.2199 -6.1553 -2.0270 H 1 noname 0.0299 66 H23 0.8023 -7.9489 -1.9357 H 1 noname 0.0299 67 H24 1.3365 -9.2817 0.3796 H 1 noname 0.0431 68 H25 0.6947 -8.7483 2.0731 H 1 noname 0.0431 69 H26 -1.1862 -6.5123 -0.1914 H 1 noname 0.0431 70 H27 -1.4648 -7.9519 -1.3805 H 1 noname 0.0431 71 H28 -1.3415 -7.5298 2.1334 H 1 noname 0.0481 72 H29 -2.5632 -8.2676 0.8975 H 1 noname 0.0481 73 H30 -3.3254 -8.6534 3.5808 H 1 noname 0.0626 74 H31 -0.2920 -10.7723 1.2322 H 1 noname 0.0626 75 H32 -3.4555 -10.6656 5.1487 H 1 noname 0.0622 76 H33 -0.2937 -12.6709 2.8474 H 1 noname 0.0622 77 H34 -1.8770 -12.5767 4.7799 H 1 noname 0.0622 @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 1 14 11 15 2 15 12 15 1 16 13 14 2 17 15 16 1 18 16 17 2 19 16 18 1 20 17 19 1 21 18 20 2 22 19 21 1 23 19 22 2 24 20 23 1 25 20 22 1 26 21 24 1 27 21 25 1 28 22 26 1 29 23 27 1 30 23 28 1 31 24 29 1 32 25 30 1 33 26 27 2 34 28 31 1 35 28 32 1 36 29 33 1 37 30 33 1 38 31 34 1 39 32 35 1 40 34 36 1 41 35 36 1 42 36 37 1 43 37 38 1 44 38 39 2 45 38 40 1 46 39 41 1 47 40 42 2 48 41 43 2 49 42 43 1 50 3 44 1 51 4 45 1 52 7 46 1 53 8 47 1 54 10 48 1 55 11 49 1 56 12 50 1 57 13 51 1 58 14 52 1 59 24 53 1 60 24 54 1 61 25 55 1 62 25 56 1 63 26 57 1 64 28 58 1 65 29 59 1 66 29 60 1 67 30 61 1 68 30 62 1 69 31 63 1 70 31 64 1 71 32 65 1 72 32 66 1 73 34 67 1 74 34 68 1 75 35 69 1 76 35 70 1 77 37 71 1 78 37 72 1 79 39 73 1 80 40 74 1 81 41 75 1 82 42 76 1 83 43 77 1 @SUBSTRUCTURE 1 noname 1