@MOLECULE 57609764 70 74 1 SMALL USER_CHARGES @ATOM 1 N1 0.8594 1.6635 0.3012 N.3 1 noname -0.0803 2 N2 5.0081 -2.2342 1.5518 N.3 1 noname -0.3090 3 N3 2.1264 0.2987 -5.8929 N.3 1 noname -0.0871 4 N4 7.7379 1.8124 -5.8855 N.3 1 noname -0.3090 5 N5 -1.3367 -2.5383 4.3837 N.3 1 noname 0.0183 6 N6 -1.9237 -3.3090 5.2346 N.2 1 noname -0.2520 7 N7 -1.0958 -4.5761 3.6817 N.2 1 noname -0.1976 8 C1 2.3706 0.3916 1.4608 C.2 1 noname -0.0356 9 C2 2.1494 1.2730 0.4091 C.2 1 noname -0.1182 10 C3 1.1111 0.2800 2.0204 C.2 1 noname -0.0317 11 C4 3.1517 1.6692 -0.5980 C.3 1 noname 0.0371 12 C5 3.6154 -0.2521 1.8703 C.3 1 noname 0.0235 13 C6 0.1872 1.0420 1.2730 C.2 1 noname -0.0932 14 C7 2.8248 1.2586 -1.9967 C.2 1 noname -0.0454 15 C8 3.7616 -1.5895 1.1417 C.3 1 noname 0.0017 16 C9 3.4018 1.2556 -4.3245 C.2 1 noname -0.0325 17 C10 0.6977 -0.4088 3.1763 C.2 1 noname -0.0328 18 C11 4.0507 1.4451 -5.5263 C.2 1 noname -0.0377 19 C12 3.7469 1.6470 -3.0104 C.2 1 noname -0.0360 20 C13 2.2128 0.5425 -4.5850 C.2 1 noname -0.0916 21 C14 -0.6916 -0.3113 3.4765 C.2 1 noname -0.0389 22 C15 -1.1945 1.1716 1.5641 C.2 1 noname -0.0429 23 C16 5.3188 2.1306 -5.7579 C.3 1 noname 0.0227 24 C17 1.6367 0.5192 -2.3292 C.2 1 noname -0.0470 25 C18 -1.6148 0.4622 2.7148 C.2 1 noname -0.0440 26 C19 1.2682 0.1362 -3.6286 C.2 1 noname -0.0432 27 C20 3.2181 0.8305 -6.4796 C.2 1 noname -0.1263 28 C21 6.4680 1.1260 -5.6536 C.3 1 noname 0.0017 29 C22 -1.2717 -1.1123 4.5661 C.3 1 noname 0.0104 30 C23 5.1478 -3.5121 0.8556 C.3 1 noname -0.0136 31 C24 6.1378 -1.3695 1.2146 C.3 1 noname -0.0136 32 C25 8.8361 0.8524 -5.7858 C.3 1 noname -0.0136 33 C26 7.9151 2.8614 -4.8827 C.3 1 noname -0.0136 34 C27 -0.8238 -3.3003 3.3959 C.2 1 noname -0.0073 35 C28 -1.7835 -4.5774 4.8272 C.2 1 noname 0.0762 36 H1 3.2971 2.7488 -0.5609 H 1 noname 0.0379 37 H2 4.1272 1.2444 -0.3612 H 1 noname 0.0379 38 H3 3.5984 -0.4246 2.9465 H 1 noname 0.0330 39 H4 4.4576 0.3925 1.6190 H 1 noname 0.0330 40 H5 0.4932 2.2765 -0.3553 H 1 noname 0.1525 41 H6 2.9194 -2.2342 1.3931 H 1 noname 0.0433 42 H7 3.7787 -1.4171 0.0656 H 1 noname 0.0433 43 H8 1.3464 -0.9397 3.7574 H 1 noname 0.0633 44 H9 4.5970 2.1710 -2.8028 H 1 noname 0.0632 45 H10 -1.8309 1.7281 0.9934 H 1 noname 0.0642 46 H11 5.3147 2.5759 -6.7527 H 1 noname 0.0329 47 H12 5.4509 2.9127 -5.0102 H 1 noname 0.0329 48 H13 1.0162 0.2536 -1.5645 H 1 noname 0.0626 49 H14 -2.5923 0.5052 3.0028 H 1 noname 0.0626 50 H15 0.4152 -0.3766 -3.8517 H 1 noname 0.0642 51 H16 3.4139 0.7923 -7.4799 H 1 noname 0.0792 52 H17 1.4085 -0.1751 -6.3411 H 1 noname 0.1522 53 H18 6.3359 0.3439 -6.4012 H 1 noname 0.0433 54 H19 6.4722 0.6806 -4.6587 H 1 noname 0.0433 55 H20 -2.2637 -0.7314 4.8087 H 1 noname 0.0541 56 H21 -0.6620 -0.9998 5.4626 H 1 noname 0.0541 57 H22 7.0671 -1.8501 1.5203 H 1 noname 0.0394 58 H23 6.0336 -0.4167 1.7337 H 1 noname 0.0394 59 H24 6.1548 -1.1970 0.1385 H 1 noname 0.0394 60 H25 6.0772 -3.9927 1.1613 H 1 noname 0.0394 61 H26 4.3056 -4.1568 1.1069 H 1 noname 0.0394 62 H27 5.1649 -3.3397 -0.2206 H 1 noname 0.0394 63 H28 9.7828 1.3642 -5.9587 H 1 noname 0.0394 64 H29 8.8618 3.3732 -5.0556 H 1 noname 0.0394 65 H30 7.0963 3.5771 -4.9570 H 1 noname 0.0394 66 H31 7.9192 2.4161 -3.8878 H 1 noname 0.0394 67 H32 8.7040 0.0703 -6.5334 H 1 noname 0.0394 68 H33 8.8402 0.4071 -4.7909 H 1 noname 0.0394 69 H34 -0.3184 -2.9623 2.5769 H 1 noname 0.1030 70 H35 -2.1404 -5.4026 5.3089 H 1 noname 0.1079 @BOND 1 1 9 1 2 1 13 1 3 1 40 1 4 2 15 1 5 2 30 1 6 2 31 1 7 3 20 1 8 3 27 1 9 3 52 1 10 4 28 1 11 4 32 1 12 4 33 1 13 5 6 1 14 5 29 1 15 5 34 1 16 6 35 2 17 7 34 2 18 7 35 1 19 8 9 2 20 8 10 1 21 8 12 1 22 9 11 1 23 10 13 2 24 10 17 1 25 11 14 1 26 11 36 1 27 11 37 1 28 12 15 1 29 12 38 1 30 12 39 1 31 13 22 1 32 14 19 2 33 14 24 1 34 15 41 1 35 15 42 1 36 16 18 1 37 16 19 1 38 16 20 2 39 17 21 2 40 17 43 1 41 18 23 1 42 18 27 2 43 19 44 1 44 20 26 1 45 21 25 1 46 21 29 1 47 22 25 2 48 22 45 1 49 23 28 1 50 23 46 1 51 23 47 1 52 24 26 2 53 24 48 1 54 25 49 1 55 26 50 1 56 27 51 1 57 28 53 1 58 28 54 1 59 29 55 1 60 29 56 1 61 30 60 1 62 30 61 1 63 30 62 1 64 31 57 1 65 31 58 1 66 31 59 1 67 32 63 1 68 32 67 1 69 32 68 1 70 33 64 1 71 33 65 1 72 33 66 1 73 34 69 1 74 35 70 1 @SUBSTRUCTURE 1 noname 1