@MOLECULE 121225229 52 54 1 SMALL USER_CHARGES @ATOM 1 N1 -1.9038 1.6841 -0.3372 N.3 1 noname -0.3299 2 C1 1.0548 2.1165 -1.0773 C.3 1 noname -0.0250 3 C2 2.5615 1.5359 -1.0046 C.3 1 noname 0.0197 4 C3 0.0061 1.1298 -1.7737 C.3 1 noname -0.0166 5 C4 2.4203 0.2387 -0.1153 C.3 1 noname -0.0434 6 C5 0.0167 -0.2300 -1.0085 C.3 1 noname -0.0463 7 C6 1.0103 3.5984 -1.5593 C.3 1 noname -0.0449 8 C7 1.3883 -0.8270 -0.5847 C.3 1 noname -0.0519 9 C8 3.5520 2.5368 -0.4175 C.2 1 noname -0.0645 10 C9 -1.4740 1.5602 -1.7291 C.3 1 noname -0.0019 11 C10 1.9207 4.5401 -0.7492 C.3 1 noname 0.0065 12 C11 3.1642 1.1282 -2.3948 C.3 1 noname -0.0552 13 C12 0.1174 0.9003 -3.3005 C.3 1 noname -0.0581 14 C13 3.2157 3.9463 -0.3580 C.2 1 noname -0.0578 15 C14 4.8855 2.1504 0.0180 C.2 1 noname -0.0633 16 C15 4.1369 4.9244 0.0827 C.2 1 noname -0.0670 17 C16 5.4479 4.5065 0.4592 C.2 1 noname -0.0628 18 C17 5.8134 3.1345 0.4332 C.2 1 noname -0.0713 19 C18 6.4284 5.5042 0.8776 C.3 1 noname 0.0086 20 C19 7.2090 5.9953 -0.3433 C.3 1 noname -0.0587 21 C20 5.7075 6.6850 1.5309 C.3 1 noname -0.0587 22 H1 0.7077 2.2138 -0.0283 H 1 noname 0.0318 23 H2 2.2040 0.5254 0.9138 H 1 noname 0.0275 24 H3 3.3966 -0.2413 -0.0481 H 1 noname 0.0275 25 H4 -0.6347 -0.1616 -0.1372 H 1 noname 0.0273 26 H5 -0.4918 -0.9674 -1.6296 H 1 noname 0.0273 27 H6 -0.0163 3.9627 -1.5197 H 1 noname 0.0273 28 H7 1.3539 3.5944 -2.5937 H 1 noname 0.0273 29 H8 1.2363 -1.5596 0.2080 H 1 noname 0.0267 30 H9 1.8099 -1.2872 -1.4784 H 1 noname 0.0267 31 H10 -2.0854 0.8115 -2.2329 H 1 noname 0.0431 32 H11 -1.5884 2.5207 -2.2316 H 1 noname 0.0431 33 H12 1.3922 4.8787 0.1419 H 1 noname 0.0316 34 H13 2.0920 5.4753 -1.2823 H 1 noname 0.0316 35 H14 4.1766 0.7494 -2.2548 H 1 noname 0.0239 36 H15 2.5451 0.3527 -2.8458 H 1 noname 0.0239 37 H16 3.1895 1.9994 -3.0493 H 1 noname 0.0239 38 H17 -0.6614 0.2086 -3.6217 H 1 noname 0.0236 39 H18 -0.0037 1.8506 -3.8206 H 1 noname 0.0236 40 H19 1.0955 0.4801 -3.5344 H 1 noname 0.0236 41 H20 5.1524 1.1660 0.0239 H 1 noname 0.0625 42 H21 3.8698 5.9076 0.1303 H 1 noname 0.0628 43 H22 -2.8847 1.9693 -0.3077 H 1 noname 0.1184 44 H23 -1.7965 0.7835 0.1339 H 1 noname 0.1184 45 H24 6.7530 2.8561 0.7162 H 1 noname 0.0625 46 H25 7.1179 5.0578 1.5942 H 1 noname 0.0346 47 H26 7.9409 6.7401 -0.0309 H 1 noname 0.0236 48 H27 6.5195 6.4417 -1.0599 H 1 noname 0.0236 49 H28 6.4395 7.4298 1.8432 H 1 noname 0.0236 50 H29 5.0181 7.1314 0.8143 H 1 noname 0.0236 51 H30 5.1514 6.3351 2.4006 H 1 noname 0.0236 52 H31 7.7225 5.1541 -0.8087 H 1 noname 0.0236 @BOND 1 1 10 1 2 1 43 1 3 1 44 1 4 2 3 1 5 2 4 1 6 2 7 1 7 2 22 1 8 3 5 1 9 3 9 1 10 3 12 1 11 4 6 1 12 4 10 1 13 4 13 1 14 5 8 1 15 5 23 1 16 5 24 1 17 6 8 1 18 6 25 1 19 6 26 1 20 7 11 1 21 7 27 1 22 7 28 1 23 8 29 1 24 8 30 1 25 9 14 2 26 9 15 1 27 10 31 1 28 10 32 1 29 11 14 1 30 11 33 1 31 11 34 1 32 12 35 1 33 12 36 1 34 12 37 1 35 13 38 1 36 13 39 1 37 13 40 1 38 14 16 1 39 15 18 2 40 15 41 1 41 16 17 2 42 16 42 1 43 17 18 1 44 17 19 1 45 18 45 1 46 19 20 1 47 19 21 1 48 19 46 1 49 20 47 1 50 20 48 1 51 20 52 1 52 21 49 1 53 21 50 1 54 21 51 1 @SUBSTRUCTURE 1 noname 1