@MOLECULE 50271602 41 44 1 SMALL USER_CHARGES @ATOM 1 N1 -5.0810 0.1060 -1.3330 N.2 1 noname -0.2444 2 C1 -4.2810 -0.4898 -0.4020 C.2 1 noname 0.0290 3 C2 -5.6688 -0.5730 -2.3702 C.2 1 noname 0.0223 4 N2 -3.9729 0.1846 0.7358 N.3 1 noname -0.1064 5 C3 -3.9792 -1.8717 -0.5113 C.2 1 noname -0.0305 6 C4 -6.4205 0.1745 -3.3024 C.2 1 noname 0.0527 7 C5 -5.4599 -1.9763 -2.4713 C.2 1 noname -0.0365 8 C6 -5.0831 0.6728 1.5137 C.3 1 noname 0.0151 9 C7 -4.5974 -2.6230 -1.5474 C.2 1 noname -0.0389 10 N3 -7.2416 1.2140 -3.0290 N.2 1 noname -0.2826 11 C8 -6.4187 0.0260 -4.6827 C.2 1 noname 0.0133 12 C9 -4.6491 1.7114 2.5977 C.3 1 noname -0.0247 13 C10 -5.9789 -0.5362 1.9930 C.3 1 noname -0.0247 14 N4 -7.7696 1.7019 -4.1159 N.3 1 noname -0.0161 15 C11 -7.3002 1.0092 -5.1696 C.2 1 noname -0.0531 16 C12 -5.7124 -0.8613 -5.5527 C.2 1 noname -0.0250 17 C13 -5.3928 1.5675 3.9727 C.3 1 noname -0.0033 18 C14 -5.6295 -0.9720 3.4363 C.3 1 noname -0.0033 19 C15 -7.5651 1.1627 -6.5582 C.2 1 noname -0.0342 20 C16 -5.9628 -0.7187 -6.9441 C.2 1 noname -0.0512 21 N5 -5.7079 0.1629 4.4092 N.3 1 noname -0.3165 22 C17 -6.8746 0.2711 -7.4382 C.2 1 noname -0.0491 23 H1 -3.0018 0.3121 0.9824 H 1 noname 0.1299 24 H2 -3.2877 -2.3458 0.1853 H 1 noname 0.0656 25 H3 -5.9575 -2.5521 -3.2516 H 1 noname 0.0646 26 H4 -5.6657 1.2647 0.8078 H 1 noname 0.0469 27 H5 -4.4104 -3.6934 -1.6332 H 1 noname 0.0624 28 H6 -3.6002 1.4985 2.8043 H 1 noname 0.0295 29 H7 -4.9402 2.6852 2.2038 H 1 noname 0.0295 30 H8 -7.0045 -0.1691 2.0315 H 1 noname 0.0295 31 H9 -5.7270 -1.3837 1.3555 H 1 noname 0.0295 32 H10 -8.4214 2.4731 -4.1375 H 1 noname 0.1754 33 H11 -5.0169 -1.6101 -5.1736 H 1 noname 0.0630 34 H12 -4.7048 1.9409 4.7313 H 1 noname 0.0428 35 H13 -6.3675 2.0376 3.8422 H 1 noname 0.0428 36 H14 -6.4006 -1.6768 3.7472 H 1 noname 0.0428 37 H15 -4.5832 -1.2775 3.4279 H 1 noname 0.0428 38 H16 -8.2571 1.9199 -6.9266 H 1 noname 0.0643 39 H17 -5.4479 -1.3783 -7.6427 H 1 noname 0.0622 40 H18 -5.9750 -0.0201 5.3659 H 1 noname 0.1222 41 H19 -7.0475 0.3478 -8.5116 H 1 noname 0.0623 @BOND 1 1 2 2 2 1 3 1 3 2 4 1 4 2 5 1 5 3 6 1 6 3 7 2 7 4 8 1 8 5 9 2 9 6 10 2 10 6 11 1 11 7 9 1 12 8 12 1 13 8 13 1 14 10 14 1 15 11 15 2 16 11 16 1 17 12 17 1 18 13 18 1 19 14 15 1 20 15 19 1 21 16 20 2 22 17 21 1 23 18 21 1 24 19 22 2 25 20 22 1 26 4 23 1 27 5 24 1 28 7 25 1 29 8 26 1 30 9 27 1 31 12 28 1 32 12 29 1 33 13 30 1 34 13 31 1 35 14 32 1 36 16 33 1 37 17 34 1 38 17 35 1 39 18 36 1 40 18 37 1 41 19 38 1 42 20 39 1 43 21 40 1 44 22 41 1 @SUBSTRUCTURE 1 noname 1