@MOLECULE 50306640 77 84 1 SMALL USER_CHARGES @ATOM 1 O1 0.8678 -1.5854 -1.3383 O.2 1 noname -0.2543 2 C1 -0.0761 -1.6650 -0.5227 C.2 1 noname 0.1210 3 N1 -1.2833 -2.1315 -1.0453 N.3 1 noname -0.1180 4 N2 0.2270 -1.2717 0.7941 N.3 1 noname -0.1234 5 C2 -1.3848 -2.4226 -2.3781 C.2 1 noname 0.0128 6 C3 1.4335 -0.7021 1.0690 C.2 1 noname -0.0033 7 C4 -2.6448 -2.9360 -2.7612 C.2 1 noname 0.0221 8 C5 -0.3792 -2.2760 -3.4104 C.2 1 noname -0.0159 9 C6 1.8458 -0.9994 2.3964 C.2 1 noname -0.0218 10 C7 2.2289 0.0676 0.1412 C.2 1 noname -0.0218 11 N3 -2.8502 -3.2705 -4.0847 N.2 1 noname -0.2473 12 C8 -0.5974 -2.6217 -4.7681 C.2 1 noname -0.0194 13 C9 3.1098 -0.5263 2.8271 C.2 1 noname -0.0118 14 C10 3.4805 0.5310 0.5797 C.2 1 noname -0.0118 15 C11 -1.8901 -3.1334 -5.0753 C.2 1 noname -0.0041 16 C12 3.9144 0.2389 1.9152 C.2 1 noname -0.0180 17 C13 5.1640 0.7513 2.3269 C.2 1 noname 0.0746 18 N4 5.5949 0.6515 3.6213 N.2 1 noname -0.2582 19 N5 5.9838 1.4032 1.4478 N.2 1 noname -0.2427 20 C14 6.7697 1.1566 4.1072 C.2 1 noname 0.0577 21 C15 7.1569 1.9100 1.8413 C.2 1 noname 0.1132 22 N6 7.0390 1.0576 5.4519 N.3 1 noname -0.0864 23 C16 7.5909 1.8107 3.1457 C.2 1 noname -0.0166 24 N7 8.0547 2.6213 1.1411 N.3 1 noname 0.0477 25 C17 5.9035 1.1635 6.3845 C.3 1 noname 0.0310 26 C18 8.4236 0.9046 5.9239 C.3 1 noname 0.0310 27 C19 8.8079 2.4772 3.1833 C.2 1 noname 0.0335 28 N8 9.0334 2.9442 1.9362 N.2 1 noname -0.2884 29 C20 7.8312 3.0408 -0.2102 C.3 1 noname -0.0055 30 C21 6.3487 1.6250 7.8155 C.3 1 noname 0.0713 31 C22 8.6129 1.4518 7.3847 C.3 1 noname 0.0713 32 C23 9.1228 3.0406 -1.1030 C.3 1 noname -0.0273 33 C24 6.9958 4.3593 -0.1317 C.3 1 noname -0.0273 34 O2 7.5630 2.4063 7.6883 O.3 1 noname -0.3721 35 C25 6.8158 0.4354 8.6757 C.3 1 noname -0.0229 36 C26 8.3374 0.3536 8.4248 C.3 1 noname -0.0229 37 C27 9.3368 4.3416 -1.9370 C.3 1 noname 0.0032 38 C28 7.9489 5.5647 -0.0022 C.3 1 noname 0.0032 39 C29 8.9504 5.6917 -1.2225 C.3 1 noname 0.1684 40 O3 10.1832 6.3233 -0.8456 O.3 1 noname -0.3474 41 O4 8.3779 6.5548 -2.2134 O.3 1 noname -0.3474 42 C30 9.9730 7.7376 -0.9249 C.3 1 noname 0.0737 43 C31 8.8054 7.8897 -1.9027 C.3 1 noname 0.0737 44 H1 -2.0914 -2.2597 -0.4532 H 1 noname 0.1385 45 H2 -0.4292 -1.3998 1.5510 H 1 noname 0.1385 46 H3 -3.4519 -3.0728 -2.0416 H 1 noname 0.0856 47 H4 0.6026 -1.8810 -3.1494 H 1 noname 0.0640 48 H5 1.2087 -1.5758 3.0671 H 1 noname 0.0639 49 H6 1.8912 0.2944 -0.8701 H 1 noname 0.0639 50 H7 0.1773 -2.5020 -5.5254 H 1 noname 0.0639 51 H8 3.4555 -0.7459 3.8373 H 1 noname 0.0630 52 H9 4.1040 1.1069 -0.1042 H 1 noname 0.0630 53 H10 -2.1508 -3.4269 -6.0921 H 1 noname 0.0839 54 H11 5.2721 1.9503 5.9718 H 1 noname 0.0462 55 H12 5.5185 0.1479 6.4765 H 1 noname 0.0462 56 H13 8.5941 -0.1716 5.9540 H 1 noname 0.0462 57 H14 9.0187 1.5323 5.2607 H 1 noname 0.0462 58 H15 9.4689 2.6101 4.0397 H 1 noname 0.0865 59 H16 7.2378 2.2559 -0.6791 H 1 noname 0.0527 60 H17 5.5394 2.1945 8.2726 H 1 noname 0.0616 61 H18 9.6021 1.9031 7.4612 H 1 noname 0.0616 62 H19 9.9627 2.9968 -0.4097 H 1 noname 0.0288 63 H20 8.9778 2.2455 -1.8343 H 1 noname 0.0288 64 H21 6.4838 4.4698 -1.0877 H 1 noname 0.0288 65 H22 6.4205 4.3177 0.7931 H 1 noname 0.0288 66 H23 6.6629 0.7003 9.7219 H 1 noname 0.0294 67 H24 6.3607 -0.4681 8.2702 H 1 noname 0.0294 68 H25 8.5490 -0.6081 7.9573 H 1 noname 0.0294 69 H26 8.8451 0.6344 9.3476 H 1 noname 0.0294 70 H27 10.4120 4.3978 -2.1068 H 1 noname 0.0322 71 H28 8.6554 4.2531 -2.7832 H 1 noname 0.0322 72 H29 7.3097 6.4471 -0.0322 H 1 noname 0.0322 73 H30 8.5577 5.3624 0.8791 H 1 noname 0.0322 74 H31 9.6505 8.0651 0.0634 H 1 noname 0.0591 75 H32 10.8685 8.1654 -1.3755 H 1 noname 0.0591 76 H33 9.1840 8.3178 -2.8308 H 1 noname 0.0591 77 H34 7.9761 8.3670 -1.3807 H 1 noname 0.0591 @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 29 33 1 37 30 34 1 38 30 35 1 39 31 36 1 40 31 34 1 41 32 37 1 42 33 38 1 43 35 36 1 44 37 39 1 45 38 39 1 46 39 40 1 47 39 41 1 48 40 42 1 49 41 43 1 50 42 43 1 51 3 44 1 52 4 45 1 53 7 46 1 54 8 47 1 55 9 48 1 56 10 49 1 57 12 50 1 58 13 51 1 59 14 52 1 60 15 53 1 61 25 54 1 62 25 55 1 63 26 56 1 64 26 57 1 65 27 58 1 66 29 59 1 67 30 60 1 68 31 61 1 69 32 62 1 70 32 63 1 71 33 64 1 72 33 65 1 73 35 66 1 74 35 67 1 75 36 68 1 76 36 69 1 77 37 70 1 78 37 71 1 79 38 72 1 80 38 73 1 81 42 74 1 82 42 75 1 83 43 76 1 84 43 77 1 @SUBSTRUCTURE 1 noname 1