@MOLECULE DB01683 85 87 1 SMALL USER_CHARGES @ATOM 1 O1 4.0025 -3.2003 0.1711 O.2 1 noname -0.2466 2 C1 3.3533 -2.3805 -0.5138 C.2 1 noname 0.1480 3 O2 4.0019 -1.4683 -1.2686 O.3 1 noname -0.2117 4 C2 1.8115 -2.4113 -0.4965 C.3 1 noname 0.1431 5 N1 1.3842 -1.1941 -0.0394 N.2 1 noname -0.2145 6 C3 1.0942 -2.7045 -1.8438 C.3 1 noname 0.0045 7 C4 0.8961 -1.2376 1.1341 C.2 1 noname -0.0504 8 C5 1.4164 -4.0104 -2.4146 C.2 1 noname -0.0538 9 O3 0.9137 -2.3920 1.7740 O.3 1 noname -0.2556 10 N2 0.3776 -0.2021 1.7423 N.3 1 noname -0.0820 11 C6 0.6464 -5.1788 -2.0526 C.2 1 noname -0.0565 12 C7 2.5528 -4.0969 -3.2902 C.2 1 noname -0.0565 13 C8 -0.3503 -0.3285 2.9542 C.3 1 noname 0.0945 14 C9 1.0773 -6.4529 -2.5338 C.2 1 noname -0.0604 15 C10 2.9720 -5.3668 -3.7586 C.2 1 noname -0.0604 16 C11 -1.5052 -1.3589 2.9246 C.2 1 noname 0.0308 17 C12 -0.8279 1.0816 3.3906 C.3 1 noname 0.0384 18 C13 2.2304 -6.5346 -3.3604 C.2 1 noname -0.0616 19 O4 -2.4978 -1.2132 2.0667 O.3 1 noname -0.2598 20 N3 -1.4977 -2.3482 3.7288 N.2 1 noname -0.2162 21 N4 0.3590 1.8913 3.8068 N.3 1 noname -0.1203 22 C14 -1.7829 1.7701 2.3541 C.3 1 noname -0.0222 23 C15 -2.5235 -3.2634 3.7025 C.3 1 noname 0.1165 24 C16 0.3352 3.3591 3.5911 C.2 1 noname -0.1403 25 C17 -0.9842 2.7518 1.4635 C.3 1 noname 0.0039 26 C18 -2.2892 -4.2706 4.6902 C.2 1 noname 0.0336 27 C19 -2.5926 -3.9125 2.3187 C.3 1 noname -0.0204 28 N5 0.6742 4.2133 4.4748 N.2 1 noname -0.2728 29 N6 -0.1345 3.7224 2.2113 N.3 1 noname -0.1237 30 O5 -1.1987 -5.0121 4.6310 O.3 1 noname -0.2583 31 N7 -3.1335 -4.4524 5.6281 N.2 1 noname -0.2146 32 C20 -3.7341 -4.9308 2.2895 C.3 1 noname -0.0446 33 C21 -4.2694 -3.6800 5.6899 C.3 1 noname 0.1118 34 C22 -3.8032 -5.5799 0.9057 C.3 1 noname -0.0627 35 C23 -5.0572 -4.2226 2.5872 C.3 1 noname -0.0627 36 C24 -3.9035 -2.3034 5.8165 C.2 1 noname 0.1405 37 C25 -5.1058 -4.0988 6.9006 C.3 1 noname 0.0016 38 O6 -4.6283 -1.4350 5.3593 O.2 1 noname -0.2967 39 C26 -5.4794 -5.5043 6.7713 C.2 1 noname -0.0539 40 C27 -6.2462 -6.1132 7.7579 C.2 1 noname -0.0565 41 C28 -5.0681 -6.2335 5.6617 C.2 1 noname -0.0565 42 C29 -6.6019 -7.4512 7.6348 C.2 1 noname -0.0604 43 C30 -5.4238 -7.5716 5.5387 C.2 1 noname -0.0604 44 C31 -6.1907 -8.1805 6.5252 C.2 1 noname -0.0616 45 H1 4.4488 -0.8396 -0.6970 H 1 noname 0.2213 46 H2 1.4967 -3.1677 0.2224 H 1 noname 0.0665 47 H3 0.0261 -2.7528 -1.6320 H 1 noname 0.0343 48 H4 1.4739 -1.9856 -2.5698 H 1 noname 0.0343 49 H5 0.9112 -2.2331 2.7208 H 1 noname 0.2209 50 H6 0.5371 0.6829 1.2825 H 1 noname 0.1325 51 H7 -0.2433 -5.1004 -1.4278 H 1 noname 0.0625 52 H8 3.0947 -3.2026 -3.5979 H 1 noname 0.0625 53 H9 0.4011 -0.7488 3.6227 H 1 noname 0.0575 54 H10 0.5291 -7.3578 -2.2718 H 1 noname 0.0622 55 H11 3.8432 -5.4434 -4.4091 H 1 noname 0.0622 56 H12 -1.4341 1.0063 4.2933 H 1 noname 0.0491 57 H13 2.5547 -7.5190 -3.6978 H 1 noname 0.0622 58 H14 -3.3204 -1.0925 2.5467 H 1 noname 0.2196 59 H15 1.1657 1.4528 4.2277 H 1 noname 0.1310 60 H16 -2.1511 0.9853 1.6933 H 1 noname 0.0296 61 H17 -2.4861 2.3758 2.9256 H 1 noname 0.0296 62 H18 -3.4184 -2.7066 3.9804 H 1 noname 0.0641 63 H19 -0.2811 2.1457 0.8922 H 1 noname 0.0433 64 H20 -1.7212 3.3654 0.9454 H 1 noname 0.0433 65 H21 -2.8564 -3.1238 1.6141 H 1 noname 0.0296 66 H22 -1.6672 -4.4733 2.1876 H 1 noname 0.0296 67 H23 0.5202 3.8254 5.3946 H 1 noname 0.1898 68 H24 0.1174 4.6064 1.7926 H 1 noname 0.1306 69 H25 -0.9008 -5.2147 5.5208 H 1 noname 0.2196 70 H26 -3.5555 -5.6985 3.0424 H 1 noname 0.0298 71 H27 -4.7694 -3.8193 4.7314 H 1 noname 0.0634 72 H28 -3.7978 -6.6646 1.0125 H 1 noname 0.0233 73 H29 -4.7193 -5.2687 0.4038 H 1 noname 0.0233 74 H30 -2.9416 -5.2687 0.3150 H 1 noname 0.0233 75 H31 -5.1950 -4.1487 3.6659 H 1 noname 0.0233 76 H32 -5.0395 -3.2225 2.1539 H 1 noname 0.0233 77 H33 -5.8795 -4.7918 2.1539 H 1 noname 0.0233 78 H34 -3.0146 -1.8892 6.2923 H 1 noname 0.1065 79 H35 -4.4648 -4.0387 7.7802 H 1 noname 0.0342 80 H36 -6.0388 -3.5363 6.8667 H 1 noname 0.0342 81 H37 -6.5687 -5.5413 8.6280 H 1 noname 0.0625 82 H38 -4.4668 -5.7561 4.8881 H 1 noname 0.0625 83 H39 -7.2033 -7.9287 8.4084 H 1 noname 0.0622 84 H40 -5.1014 -8.1434 4.6685 H 1 noname 0.0622 85 H41 -6.4696 -9.2297 6.4287 H 1 noname 0.0622 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 4 5 1 5 4 6 1 6 5 7 2 7 6 8 1 8 7 9 1 9 7 10 1 10 8 11 2 11 8 12 1 12 13 10 1 13 11 14 1 14 12 15 2 15 13 16 1 16 13 17 1 17 14 18 2 18 15 18 1 19 16 19 1 20 16 20 2 21 17 21 1 22 17 22 1 23 23 20 1 24 21 24 1 25 22 25 1 26 23 26 1 27 23 27 1 28 24 28 2 29 24 29 1 30 25 29 1 31 26 30 1 32 26 31 2 33 27 32 1 34 33 31 1 35 32 34 1 36 32 35 1 37 33 36 1 38 33 37 1 39 36 38 2 40 37 39 1 41 39 40 2 42 39 41 1 43 40 42 1 44 41 43 2 45 42 44 2 46 43 44 1 47 3 45 1 48 4 46 1 49 6 47 1 50 6 48 1 51 9 49 1 52 10 50 1 53 11 51 1 54 12 52 1 55 13 53 1 56 14 54 1 57 15 55 1 58 17 56 1 59 18 57 1 60 19 58 1 61 21 59 1 62 22 60 1 63 22 61 1 64 23 62 1 65 25 63 1 66 25 64 1 67 27 65 1 68 27 66 1 69 28 67 1 70 29 68 1 71 30 69 1 72 32 70 1 73 33 71 1 74 34 72 1 75 34 73 1 76 34 74 1 77 35 75 1 78 35 76 1 79 35 77 1 80 36 78 1 81 37 79 1 82 37 80 1 83 40 81 1 84 41 82 1 85 42 83 1 86 43 84 1 87 44 85 1 @SUBSTRUCTURE 1 noname 1