@MOLECULE 71249967 73 75 1 SMALL USER_CHARGES @ATOM 1 O1 -6.1428 -0.3970 3.7702 O.2 1 noname -0.2881 2 O2 -5.7475 2.8143 1.6886 O.2 1 noname -0.2886 3 O3 -10.6236 0.7345 3.4976 O.2 1 noname -0.2878 4 O4 -2.5436 3.0394 -0.8473 O.3 1 noname -0.3911 5 O5 -7.2370 0.1402 1.5249 O.3 1 noname -0.3911 6 O6 -6.0640 0.1667 -1.5293 O.2 1 noname -0.2915 7 N1 -4.9519 1.4056 4.4240 N.3 1 noname -0.0537 8 N2 -8.6946 0.7390 4.7089 N.3 1 noname -0.0554 9 N3 -4.1761 1.3433 1.0405 N.3 1 noname -0.0635 10 N4 -8.1941 3.0397 2.7079 N.3 1 noname -0.3182 11 N5 -4.2455 -0.9662 -0.8639 N.3 1 noname -0.0844 12 C1 -4.2507 2.2128 3.4314 C.3 1 noname 0.1057 13 C2 -2.8195 1.6099 3.5612 C.3 1 noname -0.0241 14 C3 -4.0901 1.0479 5.5003 C.3 1 noname 0.0070 15 C4 -2.7321 0.8024 4.8531 C.3 1 noname -0.0376 16 C5 -7.3602 1.1308 5.1193 C.3 1 noname 0.0909 17 C6 -4.1904 3.7209 3.9070 C.3 1 noname -0.0003 18 C7 -6.1654 0.7363 4.3065 C.2 1 noname 0.0552 19 C8 -7.1864 0.4080 6.4734 C.3 1 noname -0.0273 20 C9 -4.7487 2.1170 2.0175 C.2 1 noname 0.0518 21 C10 -8.5797 0.2962 7.0489 C.3 1 noname -0.0379 22 C11 -9.3487 0.0074 5.7760 C.3 1 noname 0.0067 23 C12 -3.4426 4.6740 3.0465 C.2 1 noname -0.0539 24 C13 -9.4051 1.0553 3.5450 C.2 1 noname 0.0551 25 C14 -4.3951 1.4670 -0.3732 C.3 1 noname 0.1133 26 C15 -8.9306 1.8217 2.3486 C.3 1 noname 0.1051 27 C16 -4.1756 5.5454 2.2113 C.2 1 noname -0.0566 28 C17 -2.0291 4.7254 3.0113 C.2 1 noname -0.0566 29 C18 -3.0791 1.7474 -1.1182 C.3 1 noname 0.0755 30 C19 -8.3604 0.9232 1.2329 C.3 1 noname 0.0749 31 C20 -4.9512 0.1689 -0.9600 C.2 1 noname 0.0426 32 C21 -3.5159 6.3233 1.2459 C.2 1 noname -0.0604 33 C22 -1.3724 5.5034 2.0373 C.2 1 noname -0.0604 34 C23 -2.1171 6.2788 1.1339 C.2 1 noname -0.0616 35 C24 -3.3026 1.5934 -2.6239 C.3 1 noname -0.0369 36 C25 -8.0830 1.7692 -0.0114 C.3 1 noname -0.0369 37 H1 -2.6215 0.9575 2.7108 H 1 noname 0.0291 38 H2 -2.1088 2.4364 3.5616 H 1 noname 0.0291 39 H3 -4.4458 0.1255 5.9595 H 1 noname 0.0436 40 H4 -3.9785 1.8990 6.1721 H 1 noname 0.0436 41 H5 -2.6298 -0.2561 4.6137 H 1 noname 0.0280 42 H6 -1.8937 1.0915 5.4867 H 1 noname 0.0280 43 H7 -7.3154 2.2187 5.2969 H 1 noname 0.0568 44 H8 -5.2027 4.0924 4.0663 H 1 noname 0.0340 45 H9 -3.6825 3.6630 4.8697 H 1 noname 0.0340 46 H10 -6.5684 1.0167 7.1335 H 1 noname 0.0288 47 H11 -6.7942 -0.5931 6.2943 H 1 noname 0.0288 48 H12 -8.8868 1.2630 7.4476 H 1 noname 0.0280 49 H13 -8.6865 -0.4665 7.8203 H 1 noname 0.0280 50 H14 -10.3743 0.3606 5.8832 H 1 noname 0.0436 51 H15 -9.3708 -1.0483 5.5060 H 1 noname 0.0436 52 H16 -3.5035 0.7024 1.3340 H 1 noname 0.1320 53 H17 -5.0969 2.2712 -0.6251 H 1 noname 0.0593 54 H18 -9.8020 2.2111 1.8280 H 1 noname 0.0587 55 H19 -5.1919 5.6124 2.2846 H 1 noname 0.0625 56 H20 -1.4584 4.2047 3.6814 H 1 noname 0.0625 57 H21 -2.3570 0.9816 -0.8347 H 1 noname 0.0619 58 H22 -9.1432 0.2037 0.9927 H 1 noname 0.0618 59 H23 -4.0596 6.9142 0.6177 H 1 noname 0.0622 60 H24 -0.3538 5.5013 1.9827 H 1 noname 0.0622 61 H25 -8.8003 3.6561 3.2528 H 1 noname 0.1192 62 H26 -7.8955 3.5207 1.8570 H 1 noname 0.1192 63 H27 -1.6435 6.8160 0.4044 H 1 noname 0.0622 64 H28 -3.7123 0.6048 -2.8311 H 1 noname 0.0257 65 H29 -4.0018 2.3558 -2.9673 H 1 noname 0.0257 66 H30 -2.3529 1.7098 -3.1460 H 1 noname 0.0257 67 H31 -8.9576 2.3788 -0.2387 H 1 noname 0.0257 68 H32 -7.8674 1.1142 -0.8554 H 1 noname 0.0257 69 H33 -7.2264 2.4174 0.1736 H 1 noname 0.0257 70 H34 -2.3636 3.1238 0.1123 H 1 noname 0.2105 71 H35 -6.9840 -0.3767 0.7317 H 1 noname 0.2105 72 H36 -3.3820 -0.9645 -0.4221 H 1 noname 0.1271 73 H37 -4.5982 -1.7896 -1.2362 H 1 noname 0.1271 @BOND 1 1 18 2 2 2 20 2 3 3 24 2 4 29 4 1 5 4 70 1 6 30 5 1 7 5 71 1 8 6 31 2 9 7 12 1 10 7 14 1 11 7 18 1 12 8 16 1 13 8 22 1 14 8 24 1 15 9 20 1 16 25 9 1 17 9 52 1 18 26 10 1 19 10 61 1 20 10 62 1 21 11 31 1 22 11 72 1 23 11 73 1 24 12 13 1 25 12 17 1 26 12 20 1 27 13 15 1 28 13 37 1 29 13 38 1 30 14 15 1 31 14 39 1 32 14 40 1 33 15 41 1 34 15 42 1 35 16 18 1 36 16 19 1 37 16 43 1 38 17 23 1 39 17 44 1 40 17 45 1 41 19 21 1 42 19 46 1 43 19 47 1 44 21 22 1 45 21 48 1 46 21 49 1 47 22 50 1 48 22 51 1 49 23 27 2 50 23 28 1 51 24 26 1 52 25 29 1 53 25 31 1 54 25 53 1 55 26 30 1 56 26 54 1 57 27 32 1 58 27 55 1 59 28 33 2 60 28 56 1 61 29 35 1 62 29 57 1 63 30 36 1 64 30 58 1 65 32 34 2 66 32 59 1 67 33 34 1 68 33 60 1 69 34 63 1 70 35 64 1 71 35 65 1 72 35 66 1 73 36 67 1 74 36 68 1 75 36 69 1 @SUBSTRUCTURE 1 noname 1