@MOLECULE 178383 75 79 1 SMALL USER_CHARGES @ATOM 1 O1 -0.1611 -1.9914 2.0175 O.2 1 noname -0.2883 2 C1 0.3087 -1.7848 0.8778 C.2 1 noname 0.0383 3 N1 0.3567 -2.7640 -0.2209 N.3 1 noname -0.0608 4 C2 0.9066 -0.5198 0.4109 C.2 1 noname 0.0422 5 C3 1.6208 -3.5306 -0.2327 C.3 1 noname 0.0353 6 C4 -0.6835 -2.9492 -1.1546 C.3 1 noname 0.0034 7 C5 2.3267 -0.5289 0.2095 C.2 1 noname 0.1076 8 C6 0.1695 0.6880 0.1407 C.2 1 noname 0.0738 9 C7 2.8762 -2.7003 -0.6077 C.3 1 noname 0.0843 10 C8 -0.4649 -2.0223 -2.3521 C.3 1 noname -0.0519 11 O2 3.1410 -1.6429 0.3407 O.3 1 noname -0.2253 12 N2 2.9533 0.6428 -0.0706 N.2 1 noname -0.2067 13 N3 0.9242 1.7545 -0.1619 N.2 1 noname -0.2354 14 C9 -1.2568 0.9533 0.1595 C.2 1 noname -0.0273 15 C10 4.0922 -3.6249 -0.6933 C.3 1 noname -0.0342 16 C11 2.5748 -2.0258 -1.9475 C.3 1 noname -0.0342 17 C12 2.2689 1.8005 -0.2299 C.2 1 noname 0.1041 18 C13 -1.7836 2.2847 -0.1067 C.2 1 noname -0.0200 19 C14 -2.1375 -0.1296 0.4304 C.2 1 noname -0.0200 20 N4 2.8397 2.9989 -0.5867 N.3 1 noname -0.0512 21 C15 -3.1766 2.5270 -0.0913 C.2 1 noname -0.0248 22 C16 -3.5192 0.0813 0.4392 C.2 1 noname -0.0248 23 C17 3.7683 3.1368 -1.7182 C.3 1 noname 0.0380 24 C18 2.4027 4.1622 0.1671 C.3 1 noname 0.0299 25 C19 -4.0233 1.4199 0.1860 C.2 1 noname -0.0064 26 C20 3.5337 4.4752 -2.4969 C.3 1 noname 0.0625 27 C21 3.7785 2.0357 -2.8112 C.3 1 noname -0.0468 28 C22 1.7081 5.1167 -0.8423 C.3 1 noname 0.0600 29 N5 -5.3278 1.7899 0.1892 N.3 1 noname -0.1235 30 O3 2.3118 5.2084 -2.1677 O.3 1 noname -0.3783 31 C23 -6.1960 1.0758 1.0134 C.2 1 noname 0.1256 32 O4 -5.6804 0.2178 1.7621 O.2 1 noname -0.2532 33 N6 -7.5850 1.2212 1.0883 N.3 1 noname -0.1012 34 C24 -8.2652 0.4064 1.9542 C.2 1 noname 0.0255 35 N7 -9.6264 0.6421 1.9965 N.2 1 noname -0.2326 36 C25 -7.7135 -0.6449 2.8055 C.2 1 noname -0.0040 37 C26 -10.5172 -0.0299 2.7758 C.2 1 noname -0.0034 38 C27 -8.6012 -1.3704 3.6337 C.2 1 noname -0.0402 39 C28 -9.9786 -1.0560 3.6077 C.2 1 noname -0.0268 40 C29 -10.8865 -1.8113 4.4662 C.3 1 noname 0.0057 41 H1 1.7582 -3.8541 0.7991 H 1 noname 0.0465 42 H2 1.4891 -4.2699 -1.0227 H 1 noname 0.0465 43 H3 -0.5823 -3.9785 -1.4987 H 1 noname 0.0433 44 H4 -1.5915 -2.6329 -0.6414 H 1 noname 0.0433 45 H5 -0.3013 -2.6199 -3.2489 H 1 noname 0.0243 46 H6 -1.3445 -1.3934 -2.4900 H 1 noname 0.0243 47 H7 0.4066 -1.3934 -2.1705 H 1 noname 0.0243 48 H8 4.4268 -3.8792 0.3124 H 1 noname 0.0260 49 H9 3.8195 -4.5355 -1.2267 H 1 noname 0.0260 50 H10 4.8968 -3.1186 -1.2267 H 1 noname 0.0260 51 H11 2.4037 -2.7880 -2.7077 H 1 noname 0.0260 52 H12 1.6846 -1.4044 -1.8493 H 1 noname 0.0260 53 H13 3.4212 -1.4044 -2.2400 H 1 noname 0.0260 54 H14 -1.1186 3.1208 -0.3229 H 1 noname 0.0630 55 H15 -1.7507 -1.1284 0.6328 H 1 noname 0.0630 56 H16 -3.5792 3.5213 -0.2844 H 1 noname 0.0639 57 H17 -4.1777 -0.7648 0.6358 H 1 noname 0.0639 58 H18 4.6832 3.0580 -1.1309 H 1 noname 0.0493 59 H19 1.6537 3.8043 0.8735 H 1 noname 0.0459 60 H20 3.3082 4.6471 0.5320 H 1 noname 0.0459 61 H21 4.3341 5.1535 -2.2015 H 1 noname 0.0582 62 H22 3.4047 4.2084 -3.5459 H 1 noname 0.0582 63 H23 3.7875 1.0539 -2.3378 H 1 noname 0.0247 64 H24 2.8876 2.1316 -3.4318 H 1 noname 0.0247 65 H25 4.6674 2.1480 -3.4318 H 1 noname 0.0247 66 H26 0.7184 4.7012 -1.0315 H 1 noname 0.0580 67 H27 1.8082 6.1234 -0.4367 H 1 noname 0.0580 68 H28 -5.6364 2.5566 -0.3914 H 1 noname 0.1385 69 H29 -8.0851 1.8985 0.5304 H 1 noname 0.1400 70 H30 -6.6505 -0.8856 2.8226 H 1 noname 0.0656 71 H31 -11.5745 0.2321 2.7370 H 1 noname 0.0842 72 H32 -8.2284 -2.1619 4.2838 H 1 noname 0.0627 73 H33 -10.6479 -1.6128 5.5111 H 1 noname 0.0280 74 H34 -11.9139 -1.5083 4.2642 H 1 noname 0.0280 75 H35 -10.7755 -2.8767 4.2642 H 1 noname 0.0280 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 2 7 4 8 1 8 5 9 1 9 6 10 1 10 7 11 1 11 7 12 1 12 8 13 2 13 8 14 1 14 9 15 1 15 9 16 1 16 9 11 1 17 12 17 2 18 13 17 1 19 14 18 2 20 14 19 1 21 17 20 1 22 18 21 1 23 19 22 2 24 23 20 1 25 20 24 1 26 21 25 2 27 22 25 1 28 23 26 1 29 23 27 1 30 24 28 1 31 25 29 1 32 26 30 1 33 28 30 1 34 29 31 1 35 31 32 2 36 31 33 1 37 33 34 1 38 34 35 2 39 34 36 1 40 35 37 1 41 36 38 2 42 37 39 2 43 38 39 1 44 39 40 1 45 5 41 1 46 5 42 1 47 6 43 1 48 6 44 1 49 10 45 1 50 10 46 1 51 10 47 1 52 15 48 1 53 15 49 1 54 15 50 1 55 16 51 1 56 16 52 1 57 16 53 1 58 18 54 1 59 19 55 1 60 21 56 1 61 22 57 1 62 23 58 1 63 24 59 1 64 24 60 1 65 26 61 1 66 26 62 1 67 27 63 1 68 27 64 1 69 27 65 1 70 28 66 1 71 28 67 1 72 29 68 1 73 33 69 1 74 36 70 1 75 37 71 1 76 38 72 1 77 40 73 1 78 40 74 1 79 40 75 1 @SUBSTRUCTURE 1 noname 1