@MOLECULE 178251 75 79 1 SMALL USER_CHARGES @ATOM 1 O1 -0.1606 -1.9885 2.0207 O.2 1 noname -0.2883 2 C1 0.3083 -1.7836 0.8802 C.2 1 noname 0.0383 3 N1 0.3550 -2.7643 -0.2171 N.3 1 noname -0.0608 4 C2 0.9063 -0.5195 0.4111 C.2 1 noname 0.0422 5 C3 1.6187 -3.5314 -0.2290 C.3 1 noname 0.0353 6 C4 -0.6861 -2.9504 -1.1496 C.3 1 noname 0.0034 7 C5 2.3262 -0.5294 0.2085 C.2 1 noname 0.1076 8 C6 0.1694 0.6882 0.1399 C.2 1 noname 0.0738 9 C7 2.8741 -2.7021 -0.6063 C.3 1 noname 0.0843 10 C8 -0.4683 -2.0253 -2.3486 C.3 1 noname -0.0519 11 O2 3.1402 -1.6436 0.3404 O.3 1 noname -0.2253 12 N2 2.9530 0.6417 -0.0738 N.2 1 noname -0.2067 13 N3 0.9242 1.7540 -0.1648 N.2 1 noname -0.2354 14 C9 -1.2567 0.9541 0.1597 C.2 1 noname -0.0273 15 C10 4.0897 -3.6273 -0.6917 C.3 1 noname -0.0342 16 C11 2.5717 -2.0293 -1.9467 C.3 1 noname -0.0342 17 C12 2.2689 1.7994 -0.2341 C.2 1 noname 0.1041 18 C13 -1.7833 2.2853 -0.1079 C.2 1 noname -0.0200 19 C14 -2.1376 -0.1281 0.4329 C.2 1 noname -0.0200 20 N4 2.8399 2.9971 -0.5930 N.3 1 noname -0.0512 21 C15 -3.1762 2.5282 -0.0916 C.2 1 noname -0.0248 22 C16 -3.5193 0.0834 0.4426 C.2 1 noname -0.0248 23 C17 3.7675 3.1331 -1.7256 C.3 1 noname 0.0380 24 C18 2.4040 4.1616 0.1596 C.3 1 noname 0.0299 25 C19 -4.0230 1.4219 0.1881 C.2 1 noname -0.0064 26 C20 3.5327 4.4705 -2.5059 C.3 1 noname 0.0625 27 C21 3.7762 2.0305 -2.8170 C.3 1 noname -0.0468 28 C22 1.7089 5.1150 -0.8505 C.3 1 noname 0.0600 29 N5 -5.3274 1.7924 0.1919 N.3 1 noname -0.1235 30 O3 2.3114 5.2047 -2.1765 O.3 1 noname -0.3783 31 C23 -6.1951 1.0797 1.0179 C.2 1 noname 0.1257 32 O4 -5.6792 0.2225 1.7673 O.2 1 noname -0.2532 33 N6 -7.5840 1.2257 1.0939 N.3 1 noname -0.0996 34 C24 -8.2638 0.4124 1.9615 C.2 1 noname 0.0331 35 N7 -9.6248 0.6487 2.0047 N.2 1 noname -0.2405 36 C25 -7.7117 -0.6380 2.8137 C.2 1 noname -0.0141 37 C26 -10.5151 -0.0219 2.7857 C.2 1 noname 0.0036 38 C27 -8.5989 -1.3620 3.6436 C.2 1 noname -0.0382 39 C28 -9.9763 -1.0471 3.6185 C.2 1 noname -0.0377 40 C29 -11.9413 0.2904 2.7720 C.3 1 noname 0.0323 41 H1 1.7569 -3.8536 0.8031 H 1 noname 0.0465 42 H2 1.4860 -4.2718 -1.0179 H 1 noname 0.0465 43 H3 -0.5857 -3.9802 -1.4924 H 1 noname 0.0433 44 H4 -1.5936 -2.6331 -0.6360 H 1 noname 0.0433 45 H5 -0.3056 -2.6241 -3.2447 H 1 noname 0.0243 46 H6 -1.3478 -1.3963 -2.4867 H 1 noname 0.0243 47 H7 0.4035 -1.3963 -2.1686 H 1 noname 0.0243 48 H8 4.4241 -3.8818 0.3140 H 1 noname 0.0260 49 H9 3.8165 -4.5378 -1.2251 H 1 noname 0.0260 50 H10 4.8945 -3.1214 -1.2251 H 1 noname 0.0260 51 H11 2.4005 -2.7925 -2.7059 H 1 noname 0.0260 52 H12 1.6815 -1.4081 -1.8488 H 1 noname 0.0260 53 H13 3.4178 -1.4081 -2.2405 H 1 noname 0.0260 54 H14 -1.1181 3.1209 -0.3258 H 1 noname 0.0630 55 H15 -1.7510 -1.1268 0.6362 H 1 noname 0.0630 56 H16 -3.5786 3.5224 -0.2856 H 1 noname 0.0639 57 H17 -4.1779 -0.7622 0.6410 H 1 noname 0.0639 58 H18 4.6828 3.0547 -1.1390 H 1 noname 0.0493 59 H19 1.6555 3.8049 0.8671 H 1 noname 0.0459 60 H20 3.3100 4.6466 0.5229 H 1 noname 0.0459 61 H21 4.3336 5.1489 -2.2121 H 1 noname 0.0582 62 H22 3.4026 4.2023 -3.5543 H 1 noname 0.0582 63 H23 3.7840 1.0494 -2.3423 H 1 noname 0.0247 64 H24 2.8854 2.1267 -3.4378 H 1 noname 0.0247 65 H25 4.6653 2.1408 -3.4378 H 1 noname 0.0247 66 H26 0.7188 4.6996 -1.0383 H 1 noname 0.0580 67 H27 1.8097 6.1222 -0.4463 H 1 noname 0.0580 68 H28 -5.6362 2.5583 -0.3895 H 1 noname 0.1385 69 H29 -8.0843 1.9025 0.5354 H 1 noname 0.1400 70 H30 -6.6488 -0.8791 2.8301 H 1 noname 0.0656 71 H31 -8.2258 -2.1527 4.2945 H 1 noname 0.0624 72 H32 -10.6464 -1.6149 4.2641 H 1 noname 0.0641 73 H33 -12.3056 0.3702 3.7962 H 1 noname 0.0295 74 H34 -12.1011 1.2365 2.2548 H 1 noname 0.0295 75 H35 -12.4819 -0.5023 2.2548 H 1 noname 0.0295 @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 37 40 1 44 38 39 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 38 71 1 76 39 72 1 77 40 73 1 78 40 74 1 79 40 75 1 @SUBSTRUCTURE 1 noname 1