@MOLECULE 50303290 74 80 1 SMALL USER_CHARGES @ATOM 1 O1 2.7954 4.1715 -9.7881 O.2 1 noname -0.2544 2 C1 1.5896 4.4965 -9.8429 C.2 1 noname 0.1197 3 N1 1.1671 5.0307 -11.0339 N.3 1 noname -0.1327 4 N2 0.8441 4.2696 -8.6843 N.3 1 noname -0.1235 5 C2 2.0721 5.2468 -12.0217 C.2 1 noname -0.0527 6 C3 1.5191 3.8917 -7.5715 C.2 1 noname -0.0033 7 C4 1.3730 5.7317 -13.1439 C.2 1 noname -0.0357 8 C5 3.5039 5.0900 -11.9755 C.2 1 noname -0.0357 9 C6 2.8751 4.2580 -7.2374 C.2 1 noname -0.0218 10 C7 0.7232 3.0375 -6.7647 C.2 1 noname -0.0218 11 C8 2.0835 6.0201 -14.3215 C.2 1 noname -0.0587 12 C9 4.2254 5.3837 -13.1625 C.2 1 noname -0.0587 13 C10 3.4278 3.7216 -6.0636 C.2 1 noname -0.0118 14 C11 1.2888 2.5051 -5.5898 C.2 1 noname -0.0118 15 C12 3.5017 5.8099 -14.3386 C.2 1 noname -0.0309 16 C13 2.6367 2.8545 -5.2438 C.2 1 noname -0.0180 17 N3 4.1535 5.9141 -15.5227 N.3 1 noname -0.1359 18 C14 3.2164 2.3746 -4.0522 C.2 1 noname 0.0745 19 C15 4.6836 4.7664 -16.1585 C.3 1 noname 0.0031 20 C16 4.3228 7.1252 -16.2274 C.3 1 noname 0.0031 21 N4 2.4826 1.6368 -3.1719 N.2 1 noname -0.2585 22 N5 4.5107 2.6717 -3.7226 N.2 1 noname -0.2430 23 C17 5.4095 5.3324 -17.3617 C.3 1 noname -0.0388 24 C18 4.8755 6.7349 -17.5886 C.3 1 noname -0.0388 25 C19 2.9340 1.1743 -1.9734 C.2 1 noname 0.0576 26 C20 5.0439 2.2289 -2.5753 C.2 1 noname 0.1130 27 N6 2.0498 0.5544 -1.1109 N.3 1 noname -0.0865 28 C21 4.3025 1.4614 -1.6932 C.2 1 noname -0.0170 29 N7 6.2740 2.4209 -2.0849 N.3 1 noname 0.0463 30 C22 0.6680 1.0692 -1.0779 C.3 1 noname 0.0310 31 C23 2.5178 -0.5194 -0.2242 C.3 1 noname 0.0310 32 C24 5.1712 1.1780 -0.6498 C.2 1 noname 0.0332 33 N8 6.3366 1.7867 -0.9532 N.2 1 noname -0.2893 34 C25 7.3074 3.1702 -2.6839 C.3 1 noname -0.0146 35 C26 -0.0655 0.7142 0.2603 C.3 1 noname 0.0713 36 C27 1.6296 -0.6367 1.0656 C.3 1 noname 0.0713 37 C28 7.2225 4.6234 -2.2127 C.3 1 noname -0.0473 38 O2 0.9311 0.6131 1.3060 O.3 1 noname -0.3721 39 C29 -0.6536 -0.7097 0.2291 C.3 1 noname -0.0229 40 C30 0.4583 -1.5999 0.8262 C.3 1 noname -0.0229 41 H1 0.1956 5.2635 -11.1826 H 1 noname 0.1385 42 H2 -0.1597 4.3764 -8.6518 H 1 noname 0.1385 43 H3 0.2943 5.8821 -13.1015 H 1 noname 0.0639 44 H4 4.0225 4.7609 -11.0750 H 1 noname 0.0639 45 H5 3.4701 4.9267 -7.8594 H 1 noname 0.0639 46 H6 -0.3027 2.7951 -7.0421 H 1 noname 0.0639 47 H7 1.5506 6.3954 -15.1952 H 1 noname 0.0639 48 H8 5.3108 5.2843 -13.1708 H 1 noname 0.0639 49 H9 4.4532 3.9740 -5.7934 H 1 noname 0.0630 50 H10 0.6971 1.8380 -4.9629 H 1 noname 0.0630 51 H11 5.4132 4.3320 -15.4750 H 1 noname 0.0434 52 H12 3.8366 4.1722 -16.5013 H 1 noname 0.0434 53 H13 3.3258 7.5449 -16.3617 H 1 noname 0.0434 54 H14 5.0840 7.6902 -15.6894 H 1 noname 0.0434 55 H15 6.4610 5.4259 -17.0900 H 1 noname 0.0280 56 H16 5.1210 4.7322 -18.2247 H 1 noname 0.0280 57 H17 4.0409 6.6694 -18.2865 H 1 noname 0.0280 58 H18 5.7211 7.3863 -17.8097 H 1 noname 0.0280 59 H19 0.7690 2.1539 -1.1138 H 1 noname 0.0462 60 H20 0.1506 0.5432 -1.8801 H 1 noname 0.0462 61 H21 2.3864 -1.4374 -0.7971 H 1 noname 0.0462 62 H22 3.5148 -0.2119 0.0914 H 1 noname 0.0462 63 H23 4.9744 0.5859 0.2440 H 1 noname 0.0865 64 H24 8.2336 2.7422 -2.3004 H 1 noname 0.0487 65 H25 7.0981 3.1470 -3.7533 H 1 noname 0.0487 66 H26 -0.8123 1.4794 0.4721 H 1 noname 0.0616 67 H27 2.2704 -0.9004 1.9070 H 1 noname 0.0616 68 H28 7.2208 4.6526 -1.1231 H 1 noname 0.0247 69 H29 8.0816 5.1783 -2.5897 H 1 noname 0.0247 70 H30 6.3047 5.0746 -2.5897 H 1 noname 0.0247 71 H31 -1.5037 -0.7339 0.9110 H 1 noname 0.0294 72 H32 -0.7844 -0.9932 -0.8152 H 1 noname 0.0294 73 H33 0.7651 -2.3127 0.0608 H 1 noname 0.0294 74 H34 0.1173 -1.9567 1.7980 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 1 21 17 20 1 22 18 21 2 23 18 22 1 24 19 23 1 25 20 24 1 26 21 25 1 27 22 26 2 28 23 24 1 29 25 27 1 30 25 28 2 31 26 29 1 32 26 28 1 33 27 30 1 34 27 31 1 35 28 32 1 36 29 33 1 37 29 34 1 38 30 35 1 39 31 36 1 40 32 33 2 41 34 37 1 42 35 38 1 43 35 39 1 44 36 40 1 45 36 38 1 46 39 40 1 47 3 41 1 48 4 42 1 49 7 43 1 50 8 44 1 51 9 45 1 52 10 46 1 53 11 47 1 54 12 48 1 55 13 49 1 56 14 50 1 57 19 51 1 58 19 52 1 59 20 53 1 60 20 54 1 61 23 55 1 62 23 56 1 63 24 57 1 64 24 58 1 65 30 59 1 66 30 60 1 67 31 61 1 68 31 62 1 69 32 63 1 70 34 64 1 71 34 65 1 72 35 66 1 73 36 67 1 74 37 68 1 75 37 69 1 76 37 70 1 77 39 71 1 78 39 72 1 79 40 73 1 80 40 74 1 @SUBSTRUCTURE 1 noname 1