@MOLECULE 50303303 66 70 1 SMALL USER_CHARGES @ATOM 1 O1 1.2554 6.0838 -10.0012 O.2 1 noname -0.2747 2 C1 1.5939 5.3029 -9.0857 C.2 1 noname 0.0382 3 N1 0.9277 4.1546 -8.9039 N.3 1 noname -0.1343 4 N2 2.6232 5.6141 -8.2860 N.3 1 noname -0.0587 5 C2 1.2906 3.3175 -7.9225 C.2 1 noname -0.0033 6 C3 2.9201 6.9651 -8.0127 C.3 1 noname 0.0011 7 C4 2.6177 3.2603 -7.5132 C.2 1 noname -0.0222 8 C5 0.3400 2.5063 -7.3138 C.2 1 noname -0.0222 9 C6 4.1315 7.0427 -7.0813 C.3 1 noname -0.0521 10 C7 2.9942 2.3919 -6.4952 C.2 1 noname -0.0118 11 C8 0.7165 1.6380 -6.2958 C.2 1 noname -0.0118 12 C9 2.0436 1.5808 -5.8865 C.2 1 noname -0.0184 13 C10 2.4201 0.7125 -4.8685 C.2 1 noname 0.0745 14 N3 1.4960 -0.1044 -4.2468 N.2 1 noname -0.2584 15 N4 3.7161 0.6365 -4.4475 N.2 1 noname -0.2429 16 C11 1.7687 -0.9462 -3.1868 C.2 1 noname 0.0576 17 C12 4.0603 -0.2488 -3.4718 C.2 1 noname 0.1130 18 N5 0.7146 -1.5037 -2.4582 N.3 1 noname -0.0864 19 C13 3.1435 -1.0761 -2.8339 C.2 1 noname -0.0169 20 N6 5.2576 -0.4669 -2.9149 N.3 1 noname 0.0469 21 C14 -0.5023 -0.6948 -2.2414 C.3 1 noname 0.0310 22 C15 0.9095 -2.8261 -1.8580 C.3 1 noname 0.0310 23 C16 3.8645 -1.7905 -1.8714 C.2 1 noname 0.0333 24 N7 5.1338 -1.3671 -1.9849 N.2 1 noname -0.2889 25 C17 6.4590 0.1756 -3.2779 C.3 1 noname -0.0053 26 C18 -1.3838 -1.2404 -1.0591 C.3 1 noname 0.0713 27 C19 -0.0362 -3.0674 -0.6292 C.3 1 noname 0.0713 28 C20 6.6319 1.4445 -2.4407 C.3 1 noname 0.0155 29 O2 -0.4837 -1.8043 -0.0742 O.3 1 noname -0.3721 30 C21 -2.2278 -2.4665 -1.4756 C.3 1 noname -0.0229 31 C22 -1.3549 -3.6849 -1.1004 C.3 1 noname -0.0229 32 N8 7.8777 2.1107 -2.8172 N.3 1 noname -0.3077 33 C23 8.0429 3.3233 -2.0172 C.3 1 noname -0.0136 34 C24 7.8318 2.4648 -4.2350 C.3 1 noname -0.0136 35 H1 0.1519 3.9200 -9.5066 H 1 noname 0.1384 36 H2 3.1605 4.8511 -7.8998 H 1 noname 0.1323 37 H3 3.2012 7.3986 -8.9725 H 1 noname 0.0430 38 H4 2.0529 7.3480 -7.4747 H 1 noname 0.0430 39 H5 3.3632 3.8963 -7.9905 H 1 noname 0.0639 40 H6 -0.7007 2.5512 -7.6348 H 1 noname 0.0639 41 H7 3.7949 7.0211 -6.0448 H 1 noname 0.0243 42 H8 4.7882 6.1929 -7.2678 H 1 noname 0.0243 43 H9 4.6745 7.9692 -7.2678 H 1 noname 0.0243 44 H10 4.0349 2.3471 -6.1742 H 1 noname 0.0630 45 H11 -0.0290 1.0020 -5.8185 H 1 noname 0.0630 46 H12 -0.1374 0.2889 -1.9459 H 1 noname 0.0462 47 H13 -1.0827 -0.8083 -3.1570 H 1 noname 0.0462 48 H14 0.6199 -3.5324 -2.6362 H 1 noname 0.0462 49 H15 1.9335 -2.8161 -1.4847 H 1 noname 0.0462 50 H16 3.5043 -2.5380 -1.1646 H 1 noname 0.0865 51 H17 7.2522 -0.5211 -3.0067 H 1 noname 0.0504 52 H18 6.3253 0.4708 -4.3186 H 1 noname 0.0504 53 H19 -1.9940 -0.4305 -0.6594 H 1 noname 0.0616 54 H20 0.5012 -3.6481 0.1206 H 1 noname 0.0616 55 H21 5.8302 2.1305 -2.7140 H 1 noname 0.0447 56 H22 6.7571 1.1386 -1.4021 H 1 noname 0.0447 57 H23 -3.1179 -2.4879 -0.8468 H 1 noname 0.0294 58 H24 -2.3275 -2.4496 -2.5609 H 1 noname 0.0294 59 H25 -1.1517 -4.2482 -2.0112 H 1 noname 0.0294 60 H26 -1.8150 -4.1795 -0.2449 H 1 noname 0.0294 61 H27 8.0080 3.0674 -0.9583 H 1 noname 0.0394 62 H28 9.0037 3.7830 -2.2485 H 1 noname 0.0394 63 H29 7.2401 4.0233 -2.2485 H 1 noname 0.0394 64 H30 7.8124 1.5557 -4.8360 H 1 noname 0.0394 65 H31 6.9350 3.0513 -4.4342 H 1 noname 0.0394 66 H32 8.7140 3.0513 -4.4917 H 1 noname 0.0394 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 5 7 2 7 5 8 1 8 6 9 1 9 7 10 1 10 8 11 2 11 10 12 2 12 11 12 1 13 12 13 1 14 13 14 2 15 13 15 1 16 14 16 1 17 15 17 2 18 16 18 1 19 16 19 2 20 17 20 1 21 17 19 1 22 18 21 1 23 18 22 1 24 19 23 1 25 20 24 1 26 20 25 1 27 21 26 1 28 22 27 1 29 23 24 2 30 25 28 1 31 26 29 1 32 26 30 1 33 27 31 1 34 27 29 1 35 28 32 1 36 30 31 1 37 32 33 1 38 32 34 1 39 3 35 1 40 4 36 1 41 6 37 1 42 6 38 1 43 7 39 1 44 8 40 1 45 9 41 1 46 9 42 1 47 9 43 1 48 10 44 1 49 11 45 1 50 21 46 1 51 21 47 1 52 22 48 1 53 22 49 1 54 23 50 1 55 25 51 1 56 25 52 1 57 26 53 1 58 27 54 1 59 28 55 1 60 28 56 1 61 30 57 1 62 30 58 1 63 31 59 1 64 31 60 1 65 33 61 1 66 33 62 1 67 33 63 1 68 34 64 1 69 34 65 1 70 34 66 1 @SUBSTRUCTURE 1 noname 1