@MOLECULE 90478623 72 76 1 SMALL USER_CHARGES @ATOM 1 O1 -0.9443 -1.9494 -0.7399 O.3 1 noname -0.2051 2 O2 -0.6004 -4.0628 -1.4383 O.2 1 noname -0.2551 3 N1 1.1196 -0.3836 -2.4751 N.3 1 noname -0.3026 4 N2 -6.0932 4.9370 1.7440 N.3 1 noname -0.3060 5 C1 0.5604 -0.0464 -0.1122 C.3 1 noname 0.0174 6 C2 0.7005 0.9890 1.0514 C.3 1 noname -0.0282 7 C3 1.9362 -0.7311 -0.1848 C.3 1 noname -0.0163 8 C4 -0.4171 2.0755 0.8622 C.3 1 noname -0.0306 9 C5 -1.8681 1.4088 0.9523 C.3 1 noname -0.0263 10 C6 -0.6959 -0.9276 0.2260 C.3 1 noname 0.0750 11 C7 2.1835 1.4149 1.0443 C.3 1 noname -0.0491 12 C8 0.4486 0.5319 -1.5694 C.3 1 noname 0.0070 13 C9 2.9088 0.1083 0.6938 C.3 1 noname -0.0480 14 C10 -1.9846 -0.0405 0.3136 C.3 1 noname -0.0215 15 C11 2.2483 -0.9153 -1.7143 C.3 1 noname 0.0100 16 C12 -2.9934 2.4913 0.5590 C.3 1 noname -0.0083 17 C13 -0.2995 3.3202 1.7841 C.3 1 noname -0.0313 18 C14 -2.6406 3.8522 1.1286 C.2 1 noname -0.0726 19 C15 -4.4469 2.0260 1.0031 C.3 1 noname -0.0423 20 C16 -1.4686 4.1758 1.7029 C.2 1 noname -0.0781 21 C17 3.5573 -0.3557 -2.3290 C.3 1 noname -0.0493 22 C18 -3.1476 2.5659 -0.9691 C.3 1 noname -0.0556 23 C19 -3.6616 4.8713 1.2792 C.3 1 noname -0.0158 24 C20 -5.0090 2.7876 2.2675 C.3 1 noname -0.0364 25 C21 0.2117 -1.4744 -2.8264 C.3 1 noname -0.0130 26 C22 -4.8341 4.3294 2.1718 C.3 1 noname 0.0128 27 C23 -0.3830 -3.1683 -0.5927 C.2 1 noname 0.1394 28 C24 0.4781 -3.4417 0.5543 C.3 1 noname 0.0220 29 C25 -6.0055 6.3897 1.8837 C.3 1 noname -0.0133 30 C26 -6.3481 4.5965 0.3452 C.3 1 noname -0.0133 31 H1 0.5501 0.5078 2.0309 H 1 noname 0.0313 32 H2 1.8736 -1.7143 0.2931 H 1 noname 0.0326 33 H3 -0.2974 2.5271 -0.1239 H 1 noname 0.0312 34 H4 -2.0034 1.1758 2.0106 H 1 noname 0.0315 35 H5 -0.5187 -1.4621 1.1677 H 1 noname 0.0616 36 H6 2.4745 1.7348 2.0448 H 1 noname 0.0270 37 H7 2.3520 2.1525 0.2596 H 1 noname 0.0270 38 H8 -0.6020 0.6139 -1.8482 H 1 noname 0.0437 39 H9 0.9964 1.4742 -1.5676 H 1 noname 0.0437 40 H10 3.1352 -0.4384 1.6092 H 1 noname 0.0270 41 H11 3.8599 0.2895 0.1931 H 1 noname 0.0270 42 H12 -2.7752 -0.5970 0.8170 H 1 noname 0.0296 43 H13 -2.2602 0.1417 -0.7252 H 1 noname 0.0296 44 H14 2.2515 -1.9798 -1.9363 H 1 noname 0.0467 45 H15 -0.1571 2.9965 2.8151 H 1 noname 0.0313 46 H16 0.6059 3.8926 1.5821 H 1 noname 0.0313 47 H17 -5.1380 2.1474 0.1689 H 1 noname 0.0276 48 H18 -4.4449 0.9528 1.1938 H 1 noname 0.0276 49 H19 -1.3971 5.0773 2.1058 H 1 noname 0.0575 50 H20 4.4129 -0.7413 -1.7746 H 1 noname 0.0246 51 H21 3.5487 0.7328 -2.2731 H 1 noname 0.0246 52 H22 3.6305 -0.6654 -3.3716 H 1 noname 0.0246 53 H23 -3.9114 3.3015 -1.2217 H 1 noname 0.0239 54 H24 -3.4429 1.5893 -1.3526 H 1 noname 0.0239 55 H25 -2.1981 2.8600 -1.4163 H 1 noname 0.0239 56 H26 -4.0488 5.1454 0.2979 H 1 noname 0.0328 57 H27 -3.2513 5.7703 1.7391 H 1 noname 0.0328 58 H28 -6.0647 2.5490 2.3959 H 1 noname 0.0283 59 H29 -4.4132 2.4590 3.1192 H 1 noname 0.0283 60 H30 0.7154 -2.1616 -3.5062 H 1 noname 0.0394 61 H31 -0.6747 -1.0670 -3.3126 H 1 noname 0.0394 62 H32 -0.0824 -2.0078 -1.9225 H 1 noname 0.0394 63 H33 -4.6573 4.6576 3.1961 H 1 noname 0.0470 64 H34 0.0562 -4.2595 1.1385 H 1 noname 0.0336 65 H35 0.5489 -2.5495 1.1763 H 1 noname 0.0336 66 H36 1.4720 -3.7204 0.2042 H 1 noname 0.0336 67 H37 -7.2868 5.0495 0.0263 H 1 noname 0.0394 68 H38 -6.4135 3.5134 0.2411 H 1 noname 0.0394 69 H39 -5.5341 4.9726 -0.2745 H 1 noname 0.0394 70 H40 -6.9442 6.8427 1.5647 H 1 noname 0.0394 71 H41 -5.8155 6.6436 2.9265 H 1 noname 0.0394 72 H42 -5.1915 6.7658 1.2640 H 1 noname 0.0394 @BOND 1 10 1 1 2 1 27 1 3 2 27 2 4 3 12 1 5 3 15 1 6 3 25 1 7 26 4 1 8 4 29 1 9 4 30 1 10 5 6 1 11 5 7 1 12 5 10 1 13 5 12 1 14 6 8 1 15 6 11 1 16 6 31 1 17 7 13 1 18 7 15 1 19 7 32 1 20 8 9 1 21 8 17 1 22 8 33 1 23 9 14 1 24 9 16 1 25 9 34 1 26 10 14 1 27 10 35 1 28 11 13 1 29 11 36 1 30 11 37 1 31 12 38 1 32 12 39 1 33 13 40 1 34 13 41 1 35 14 42 1 36 14 43 1 37 15 21 1 38 15 44 1 39 16 18 1 40 16 19 1 41 16 22 1 42 17 20 1 43 17 45 1 44 17 46 1 45 18 20 2 46 18 23 1 47 19 24 1 48 19 47 1 49 19 48 1 50 20 49 1 51 21 50 1 52 21 51 1 53 21 52 1 54 22 53 1 55 22 54 1 56 22 55 1 57 23 26 1 58 23 56 1 59 23 57 1 60 24 26 1 61 24 58 1 62 24 59 1 63 25 60 1 64 25 61 1 65 25 62 1 66 26 63 1 67 27 28 1 68 28 64 1 69 28 65 1 70 28 66 1 71 29 70 1 72 29 71 1 73 29 72 1 74 30 67 1 75 30 68 1 76 30 69 1 @SUBSTRUCTURE 1 noname 1