@MOLECULE 73425510 53 56 1 SMALL USER_CHARGES @ATOM 1 N1 2.8929 -3.0734 -3.6159 N.3 1 noname -0.3271 2 C1 -0.3774 -2.0120 -0.6104 C.3 1 noname -0.0326 3 C2 1.0316 -1.9579 0.1785 C.3 1 noname -0.0346 4 C3 2.1791 -2.3297 -0.8139 C.3 1 noname -0.0313 5 C4 2.2296 -1.2667 -1.9798 C.3 1 noname -0.0142 6 C5 -1.5014 -1.2201 0.1883 C.3 1 noname -0.0266 7 C6 -1.5568 -1.9251 1.6330 C.3 1 noname -0.0357 8 C7 -0.3293 -1.8090 -2.1635 C.3 1 noname -0.0490 9 C8 0.8824 -1.0213 -2.7158 C.3 1 noname -0.0458 10 C9 0.9001 -2.7014 1.5335 C.3 1 noname -0.0496 11 C10 3.3648 -1.9086 -2.8383 C.3 1 noname 0.0097 12 C11 3.6629 -2.5107 -0.4316 C.3 1 noname -0.0481 13 C12 -0.2055 -2.0386 2.4228 C.3 1 noname -0.0496 14 C13 -2.9317 -1.2354 -0.5162 C.3 1 noname -0.0473 15 C14 4.4007 -2.4247 -1.7985 C.3 1 noname -0.0371 16 C15 -2.6693 -1.3515 2.5716 C.3 1 noname -0.0499 17 C16 2.5681 0.2236 -1.6126 C.3 1 noname -0.0579 18 C17 -1.1880 0.3198 0.2181 C.3 1 noname -0.0591 19 C18 -4.1373 -1.6398 0.3739 C.3 1 noname -0.0527 20 C19 -4.0373 -1.1463 1.8487 C.3 1 noname -0.0530 21 H1 -0.6837 -3.0699 -0.6014 H 1 noname 0.0311 22 H2 1.2818 -0.9439 0.4918 H 1 noname 0.0309 23 H3 1.8951 -3.3191 -1.1954 H 1 noname 0.0312 24 H4 -1.8684 -2.9806 1.4651 H 1 noname 0.0308 25 H5 -1.2529 -1.3356 -2.4968 H 1 noname 0.0270 26 H6 -0.2361 -2.8111 -2.5819 H 1 noname 0.0270 27 H7 0.6551 0.0448 -2.7118 H 1 noname 0.0273 28 H8 1.0066 -1.2544 -3.7733 H 1 noname 0.0273 29 H9 0.6431 -3.7450 1.3519 H 1 noname 0.0270 30 H10 1.8448 -2.6839 2.0771 H 1 noname 0.0270 31 H11 3.8233 -1.2209 -3.5603 H 1 noname 0.0468 32 H12 3.8091 -3.5015 -0.0015 H 1 noname 0.0270 33 H13 3.9792 -1.6860 0.2071 H 1 noname 0.0270 34 H14 -0.3583 -2.6386 3.3199 H 1 noname 0.0270 35 H15 0.1221 -1.0250 2.6538 H 1 noname 0.0270 36 H16 -3.1242 -0.2626 -0.9687 H 1 noname 0.0272 37 H17 -2.9103 -1.9671 -1.3239 H 1 noname 0.0272 38 H18 4.7437 -3.4176 -2.0893 H 1 noname 0.0282 39 H19 5.2475 -1.7469 -1.6909 H 1 noname 0.0282 40 H20 -2.8049 -2.0177 3.4236 H 1 noname 0.0269 41 H21 -2.3672 -0.3738 2.9472 H 1 noname 0.0269 42 H22 2.5649 0.8305 -2.5180 H 1 noname 0.0237 43 H23 1.8209 0.6051 -0.9168 H 1 noname 0.0237 44 H24 3.5534 0.2686 -1.1485 H 1 noname 0.0237 45 H25 -1.9713 0.8394 0.7700 H 1 noname 0.0236 46 H26 -1.1474 0.7021 -0.8018 H 1 noname 0.0236 47 H27 -0.2279 0.4858 0.7068 H 1 noname 0.0236 48 H28 -5.0594 -1.2672 -0.0722 H 1 noname 0.0267 49 H29 -4.1285 -2.7288 0.4183 H 1 noname 0.0267 50 H30 -4.8322 -1.6021 2.4390 H 1 noname 0.0266 51 H31 -4.2503 -0.0800 1.9240 H 1 noname 0.0266 52 H32 3.6688 -3.4573 -4.1592 H 1 noname 0.1187 53 H33 2.1459 -2.7804 -4.2489 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