@MOLECULE 50303283 69 74 1 SMALL USER_CHARGES @ATOM 1 O1 2.7799 4.3720 -9.7808 O.2 1 noname -0.2543 2 C1 1.5534 4.6106 -9.8170 C.2 1 noname 0.1210 3 N1 1.0259 5.1360 -10.9977 N.3 1 noname -0.1180 4 N2 0.8013 4.3341 -8.6742 N.3 1 noname -0.1234 5 C2 1.8877 5.3680 -12.0214 C.2 1 noname 0.0128 6 C3 1.4688 3.9312 -7.5714 C.2 1 noname -0.0033 7 C4 1.2543 5.8647 -13.1982 C.2 1 noname 0.0221 8 C5 3.3216 5.1752 -12.0566 C.2 1 noname -0.0159 9 C6 2.8336 4.3015 -7.2395 C.2 1 noname -0.0218 10 C7 0.6605 3.0747 -6.7749 C.2 1 noname -0.0218 11 N3 2.0707 6.1155 -14.2653 N.2 1 noname -0.2473 12 C8 4.1571 5.4384 -13.1691 C.2 1 noname -0.0194 13 C9 3.4032 3.7752 -6.0778 C.2 1 noname -0.0118 14 C10 1.2415 2.5661 -5.6007 C.2 1 noname -0.0118 15 C11 3.4323 5.9281 -14.2881 C.2 1 noname -0.0041 16 C12 2.5982 2.9159 -5.2711 C.2 1 noname -0.0180 17 C13 3.1968 2.4226 -4.0858 C.2 1 noname 0.0745 18 N4 2.4851 1.6480 -3.2104 N.2 1 noname -0.2584 19 N5 4.4883 2.7344 -3.7467 N.2 1 noname -0.2429 20 C14 2.9506 1.1654 -2.0201 C.2 1 noname 0.0576 21 C15 5.0389 2.2588 -2.6145 C.2 1 noname 0.1130 22 N6 2.0761 0.5637 -1.1399 N.3 1 noname -0.0864 23 C16 4.3096 1.4585 -1.7624 C.2 1 noname -0.0169 24 N7 6.2627 2.4585 -2.1330 N.3 1 noname 0.0469 25 C17 0.7026 1.0925 -1.0592 C.3 1 noname 0.0310 26 C18 2.5633 -0.4998 -0.2614 C.3 1 noname 0.0310 27 C19 5.1911 1.1737 -0.7314 C.2 1 noname 0.0334 28 N8 6.3413 1.8038 -1.0175 N.2 1 noname -0.2889 29 C20 7.2806 3.2349 -2.7239 C.3 1 noname -0.0053 30 C21 -0.0180 0.6931 0.2780 C.3 1 noname 0.0713 31 C22 1.7060 -0.6367 1.0454 C.3 1 noname 0.0713 32 C23 7.6812 4.3620 -1.7699 C.3 1 noname 0.0155 33 O2 0.9908 0.5976 1.3133 O.3 1 noname -0.3721 34 C24 -0.5804 -0.7441 0.2328 C.3 1 noname -0.0229 35 C25 0.5496 -1.6195 0.8182 C.3 1 noname -0.0229 36 N9 8.7367 5.1670 -2.3826 N.3 1 noname -0.3077 37 C26 9.1195 6.2439 -1.4710 C.3 1 noname -0.0136 38 C27 8.2474 5.7398 -3.6355 C.3 1 noname -0.0136 39 H1 0.0437 5.3434 -11.1087 H 1 noname 0.1385 40 H2 -0.2043 4.4237 -8.6459 H 1 noname 0.1385 41 H3 0.1826 6.0465 -13.2794 H 1 noname 0.0856 42 H4 3.8181 4.7968 -11.1630 H 1 noname 0.0640 43 H5 3.4283 4.9719 -7.8600 H 1 noname 0.0639 44 H6 -0.3619 2.8187 -7.0529 H 1 noname 0.0639 45 H7 5.2358 5.2819 -13.1645 H 1 noname 0.0639 46 H8 4.4307 4.0241 -5.8124 H 1 noname 0.0630 47 H9 0.6513 1.9129 -4.9579 H 1 noname 0.0630 48 H10 3.9495 6.1737 -15.2156 H 1 noname 0.0839 49 H11 0.8187 2.1763 -1.0534 H 1 noname 0.0462 50 H12 0.1660 0.6063 -1.8740 H 1 noname 0.0462 51 H13 2.4325 -1.4174 -0.8350 H 1 noname 0.0462 52 H14 3.5623 -0.1805 0.0357 H 1 noname 0.0462 53 H15 5.0109 0.5604 0.1514 H 1 noname 0.0865 54 H16 8.1313 2.5619 -2.8309 H 1 noname 0.0504 55 H17 6.8256 3.6830 -3.6072 H 1 noname 0.0504 56 H18 -0.7827 1.4358 0.5055 H 1 noname 0.0616 57 H19 2.3688 -0.8905 1.8727 H 1 noname 0.0616 58 H20 6.8218 5.0241 -1.6640 H 1 noname 0.0447 59 H21 8.1275 3.9030 -0.8877 H 1 noname 0.0447 60 H22 -1.4281 -0.7923 0.9163 H 1 noname 0.0294 61 H23 -0.7080 -1.0197 -0.8140 H 1 noname 0.0294 62 H24 0.8600 -2.3271 0.0494 H 1 noname 0.0294 63 H25 0.2241 -1.9820 1.7932 H 1 noname 0.0294 64 H26 9.0000 5.9078 -0.4410 H 1 noname 0.0394 65 H27 10.1605 6.5154 -1.6461 H 1 noname 0.0394 66 H28 8.4833 7.1115 -1.6461 H 1 noname 0.0394 67 H29 7.9794 4.9367 -4.3220 H 1 noname 0.0394 68 H30 7.3701 6.3550 -3.4356 H 1 noname 0.0394 69 H31 9.0281 6.3550 -4.0830 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 2 9 6 10 1 10 7 11 1 11 8 12 2 12 9 13 1 13 10 14 2 14 11 15 2 15 12 15 1 16 13 16 2 17 14 16 1 18 16 17 1 19 17 18 2 20 17 19 1 21 18 20 1 22 19 21 2 23 20 22 1 24 20 23 2 25 21 24 1 26 21 23 1 27 22 25 1 28 22 26 1 29 23 27 1 30 24 28 1 31 24 29 1 32 25 30 1 33 26 31 1 34 27 28 2 35 29 32 1 36 30 33 1 37 30 34 1 38 31 35 1 39 31 33 1 40 32 36 1 41 34 35 1 42 36 37 1 43 36 38 1 44 3 39 1 45 4 40 1 46 7 41 1 47 8 42 1 48 9 43 1 49 10 44 1 50 12 45 1 51 13 46 1 52 14 47 1 53 15 48 1 54 25 49 1 55 25 50 1 56 26 51 1 57 26 52 1 58 27 53 1 59 29 54 1 60 29 55 1 61 30 56 1 62 31 57 1 63 32 58 1 64 32 59 1 65 34 60 1 66 34 61 1 67 35 62 1 68 35 63 1 69 37 64 1 70 37 65 1 71 37 66 1 72 38 67 1 73 38 68 1 74 38 69 1 @SUBSTRUCTURE 1 noname 1