@MOLECULE 73425446 53 56 1 SMALL USER_CHARGES @ATOM 1 N1 3.8162 -2.7268 -3.5800 N.3 1 noname -0.3271 2 C1 -0.5225 -0.7946 -0.5882 C.3 1 noname -0.0326 3 C2 0.6570 0.2544 -0.8976 C.3 1 noname -0.0346 4 C3 2.0019 -0.5531 -1.0689 C.3 1 noname -0.0313 5 C4 1.9120 -1.5374 -2.3004 C.3 1 noname -0.0142 6 C5 -1.9541 -0.1086 -0.4343 C.3 1 noname -0.0266 7 C6 -1.7743 1.0247 0.6856 C.3 1 noname -0.0357 8 C7 -0.5438 -2.0541 -1.5358 C.3 1 noname -0.0490 9 C8 0.8308 -2.6180 -1.9803 C.3 1 noname -0.0458 10 C9 0.6731 1.4349 0.1369 C.3 1 noname -0.0496 11 C10 3.3655 -2.1065 -2.3196 C.3 1 noname 0.0097 12 C11 3.3732 0.1476 -1.2634 C.3 1 noname -0.0481 13 C12 -0.7163 2.1115 0.3155 C.3 1 noname -0.0496 14 C13 -3.1326 -1.0950 -0.0749 C.3 1 noname -0.0473 15 C14 4.2836 -0.9320 -1.8999 C.3 1 noname -0.0371 16 C15 -3.1058 1.6303 1.2175 C.3 1 noname -0.0499 17 C16 1.5303 -0.8979 -3.6939 C.3 1 noname -0.0579 18 C17 -2.4931 0.4514 -1.7933 C.3 1 noname -0.0591 19 C18 -3.8065 -0.9212 1.3149 C.3 1 noname -0.0527 20 C19 -4.1329 0.5547 1.6772 C.3 1 noname -0.0530 21 H1 -0.2816 -1.2278 0.3927 H 1 noname 0.0311 22 H2 0.4789 0.7748 -1.8411 H 1 noname 0.0309 23 H3 2.1396 -1.1361 -0.1387 H 1 noname 0.0312 24 H4 -1.3588 0.5281 1.5800 H 1 noname 0.0308 25 H5 -1.1294 -2.8479 -1.0721 H 1 noname 0.0270 26 H6 -1.0211 -1.7114 -2.4539 H 1 noname 0.0270 27 H7 0.6952 -3.2643 -2.8474 H 1 noname 0.0273 28 H8 1.2130 -3.1786 -1.1272 H 1 noname 0.0273 29 H9 1.0252 1.0683 1.1011 H 1 noname 0.0270 30 H10 1.4118 2.1776 -0.1644 H 1 noname 0.0270 31 H11 3.4889 -2.8792 -1.5546 H 1 noname 0.0468 32 H12 3.2600 0.9817 -1.9559 H 1 noname 0.0270 33 H13 3.7786 0.5463 -0.3335 H 1 noname 0.0270 34 H14 -1.0058 2.5981 -0.6159 H 1 noname 0.0270 35 H15 -0.6408 2.8711 1.0935 H 1 noname 0.0270 36 H16 -3.8926 -1.0525 -0.8551 H 1 noname 0.0272 37 H17 -2.7598 -2.1165 -0.1500 H 1 noname 0.0272 38 H18 5.0048 -1.2808 -1.1608 H 1 noname 0.0282 39 H19 4.7985 -0.4889 -2.7523 H 1 noname 0.0282 40 H20 -3.5548 2.2551 0.4454 H 1 noname 0.0269 41 H21 -2.8984 2.3185 2.0370 H 1 noname 0.0269 42 H22 1.5018 -1.6770 -4.4556 H 1 noname 0.0237 43 H23 0.5507 -0.4254 -3.6207 H 1 noname 0.0237 44 H24 2.2749 -0.1501 -3.9666 H 1 noname 0.0237 45 H25 -3.4701 0.9085 -1.6360 H 1 noname 0.0236 46 H26 -2.5845 -0.3635 -2.5114 H 1 noname 0.0236 47 H27 -1.7999 1.1992 -2.1786 H 1 noname 0.0236 48 H28 -4.7197 -1.5151 1.3527 H 1 noname 0.0267 49 H29 -3.0781 -1.2613 2.0510 H 1 noname 0.0267 50 H30 -5.1221 0.8116 1.2983 H 1 noname 0.0266 51 H31 -4.1912 0.5782 2.7654 H 1 noname 0.0266 52 H32 3.2063 -3.5142 -3.8093 H 1 noname 0.1187 53 H33 3.7781 -2.0361 -4.3323 H 1 noname 0.1187 @BOND 1 11 1 1 2 1 52 1 3 1 53 1 4 2 3 1 5 2 6 1 6 2 8 1 7 2 21 1 8 3 4 1 9 3 10 1 10 3 22 1 11 4 5 1 12 4 12 1 13 4 23 1 14 5 9 1 15 5 11 1 16 5 17 1 17 6 7 1 18 6 14 1 19 6 18 1 20 7 13 1 21 7 16 1 22 7 24 1 23 8 9 1 24 8 25 1 25 8 26 1 26 9 27 1 27 9 28 1 28 10 13 1 29 10 29 1 30 10 30 1 31 11 15 1 32 11 31 1 33 12 15 1 34 12 32 1 35 12 33 1 36 13 34 1 37 13 35 1 38 14 19 1 39 14 36 1 40 14 37 1 41 15 38 1 42 15 39 1 43 16 20 1 44 16 40 1 45 16 41 1 46 17 42 1 47 17 43 1 48 17 44 1 49 18 45 1 50 18 46 1 51 18 47 1 52 19 20 1 53 19 48 1 54 19 49 1 55 20 50 1 56 20 51 1 @SUBSTRUCTURE 1 noname 1