@MOLECULE DB01911 83 87 1 SMALL USER_CHARGES @ATOM 1 O1 2.5413 3.3869 2.3718 O.2 1 noname -0.2558 2 C1 1.8171 4.1180 1.6620 C.2 1 noname 0.1349 3 O2 2.3573 5.1606 0.9960 O.3 1 noname -0.2188 4 C2 0.3872 3.8442 1.5534 C.3 1 noname 0.0376 5 C3 0.0294 3.5737 0.0906 C.3 1 noname -0.0164 6 C4 -1.4006 3.3000 -0.0181 C.2 1 noname -0.0248 7 C5 -2.0168 2.0455 0.0746 C.2 1 noname -0.0779 8 C6 -2.4099 4.2388 -0.2337 C.2 1 noname -0.0292 9 N1 -3.3477 2.2092 -0.0399 N.3 1 noname -0.0792 10 C7 -1.2918 0.8453 0.2773 C.2 1 noname -0.0025 11 C8 -3.6003 3.5145 -0.2598 C.2 1 noname -0.0987 12 C9 -2.2518 5.6809 -0.3979 C.3 1 noname 0.0095 13 C10 -1.7265 -0.4445 0.6444 C.2 1 noname 0.0143 14 C11 -4.8721 4.0675 -0.4767 C.2 1 noname -0.0071 15 N2 -2.9981 -0.8049 0.8652 N.2 1 noname -0.2319 16 C12 -0.8811 -1.4976 1.0085 C.2 1 noname 0.0067 17 C13 -6.0350 3.3139 -0.2387 C.2 1 noname 0.0138 18 C14 -2.9936 -2.0278 1.4436 C.2 1 noname 0.0136 19 C15 -1.6880 -2.5156 1.5185 C.2 1 noname 0.0062 20 C16 0.5729 -1.5264 0.8793 C.3 1 noname -0.0161 21 N3 -6.0389 2.0667 0.2786 N.2 1 noname -0.2319 22 C17 -7.3477 3.7429 -0.3987 C.2 1 noname 0.0064 23 C18 -4.1023 -2.6979 1.9883 C.2 1 noname -0.0064 24 C19 -1.2575 -3.8161 2.0236 C.3 1 noname 0.0139 25 C20 1.2094 -0.9758 2.1570 C.3 1 noname 0.0376 26 C21 -7.2892 1.6627 0.4910 C.2 1 noname 0.0136 27 C22 -8.1333 2.6838 0.0602 C.2 1 noname 0.0060 28 C23 -7.8054 5.0229 -0.9312 C.3 1 noname 0.0196 29 C24 -5.3735 -2.1192 1.9778 C.2 1 noname -0.0975 30 C25 2.6634 -1.0047 2.0277 C.2 1 noname 0.1349 31 C26 -7.6899 0.4593 1.0951 C.2 1 noname -0.0059 32 C27 -9.5927 2.6520 0.0846 C.3 1 noname 0.0139 33 C28 -7.9442 6.0305 0.2118 C.3 1 noname -0.0612 34 N4 -5.6383 -0.8932 1.4820 N.3 1 noname -0.0862 35 C29 -6.5340 -2.6940 2.4706 C.2 1 noname -0.0287 36 O3 3.3189 0.0570 2.1043 O.2 1 noname -0.2558 37 O4 3.3000 -2.1779 1.8256 O.3 1 noname -0.2188 38 C30 -6.9595 -0.6604 1.5700 C.2 1 noname -0.0956 39 C31 -4.6831 0.0007 0.9559 C.3 1 noname -0.0695 40 C32 -7.5452 -1.7694 2.1970 C.2 1 noname -0.0280 41 C33 -6.6707 -3.9877 3.1333 C.3 1 noname 0.0097 42 C34 -8.9624 -1.9298 2.5092 C.3 1 noname 0.0154 43 C35 -9.2435 -1.3710 3.9055 C.3 1 noname -0.0612 44 H1 2.6908 5.8042 1.6254 H 1 noname 0.2213 45 H2 0.2151 2.9231 2.1101 H 1 noname 0.0376 46 H3 -0.1175 4.7633 1.8512 H 1 noname 0.0376 47 H4 0.2014 4.4949 -0.4662 H 1 noname 0.0322 48 H5 0.5340 2.6546 -0.2072 H 1 noname 0.0322 49 H6 -4.0398 1.4767 0.0277 H 1 noname 0.1528 50 H7 -0.2157 0.9285 0.1246 H 1 noname 0.0665 51 H8 -2.1999 6.1547 0.5824 H 1 noname 0.0280 52 H9 -1.3341 5.8854 -0.9493 H 1 noname 0.0280 53 H10 -3.1035 6.0793 -0.9493 H 1 noname 0.0280 54 H11 -4.9576 5.0937 -0.8339 H 1 noname 0.0665 55 H12 0.8462 -2.5788 0.8024 H 1 noname 0.0322 56 H13 0.8154 -0.8397 0.0683 H 1 noname 0.0322 57 H14 -3.9737 -3.6869 2.4282 H 1 noname 0.0665 58 H15 -1.2621 -3.8022 3.1135 H 1 noname 0.0280 59 H16 -1.9394 -4.5882 1.6672 H 1 noname 0.0280 60 H17 -0.2496 -4.0287 1.6672 H 1 noname 0.0280 61 H18 0.9361 0.0765 2.2339 H 1 noname 0.0376 62 H19 0.9669 -1.6626 2.9680 H 1 noname 0.0376 63 H20 -7.0097 5.3766 -1.5870 H 1 noname 0.0314 64 H21 -8.8023 4.8413 -1.3329 H 1 noname 0.0314 65 H22 -8.7700 0.3792 1.2185 H 1 noname 0.0665 66 H23 -9.9388 2.6445 1.1182 H 1 noname 0.0280 67 H24 -9.9839 3.5337 -0.4231 H 1 noname 0.0280 68 H25 -9.9451 1.7541 -0.4231 H 1 noname 0.0280 69 H26 -8.0588 5.4963 1.1550 H 1 noname 0.0234 70 H27 -7.0529 6.6564 0.2546 H 1 noname 0.0234 71 H28 -8.8199 6.6564 0.0400 H 1 noname 0.0234 72 H29 3.5155 -2.5751 2.6726 H 1 noname 0.2213 73 H30 -4.1570 0.4930 1.7738 H 1 noname 0.0436 74 H31 -3.9689 -0.5498 0.3436 H 1 noname 0.0436 75 H32 -5.1850 0.7498 0.3436 H 1 noname 0.0436 76 H33 -6.6557 -3.8458 4.2139 H 1 noname 0.0280 77 H34 -7.6143 -4.4480 2.8403 H 1 noname 0.0280 78 H35 -5.8442 -4.6352 2.8403 H 1 noname 0.0280 79 H36 -9.4995 -1.3092 1.7920 H 1 noname 0.0314 80 H37 -9.1423 -3.0044 2.5423 H 1 noname 0.0314 81 H38 -9.3844 -2.1950 4.6050 H 1 noname 0.0234 82 H39 -8.4008 -0.7600 4.2288 H 1 noname 0.0234 83 H40 -10.1457 -0.7600 3.8774 H 1 noname 0.0234 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 4 5 1 5 5 6 1 6 6 7 1 7 6 8 2 8 7 9 1 9 7 10 2 10 8 11 1 11 8 12 1 12 9 11 1 13 10 13 1 14 11 14 2 15 13 15 2 16 13 16 1 17 14 17 1 18 15 18 1 19 16 19 2 20 16 20 1 21 17 21 2 22 17 22 1 23 18 23 2 24 18 19 1 25 19 24 1 26 20 25 1 27 21 26 1 28 22 27 2 29 22 28 1 30 23 29 1 31 25 30 1 32 26 31 2 33 26 27 1 34 27 32 1 35 28 33 1 36 29 34 1 37 29 35 2 38 30 36 2 39 30 37 1 40 31 38 1 41 34 39 1 42 34 38 1 43 35 40 1 44 35 41 1 45 38 40 2 46 40 42 1 47 42 43 1 48 3 44 1 49 4 45 1 50 4 46 1 51 5 47 1 52 5 48 1 53 9 49 1 54 10 50 1 55 12 51 1 56 12 52 1 57 12 53 1 58 14 54 1 59 20 55 1 60 20 56 1 61 23 57 1 62 24 58 1 63 24 59 1 64 24 60 1 65 25 61 1 66 25 62 1 67 28 63 1 68 28 64 1 69 31 65 1 70 32 66 1 71 32 67 1 72 32 68 1 73 33 69 1 74 33 70 1 75 33 71 1 76 37 72 1 77 39 73 1 78 39 74 1 79 39 75 1 80 41 76 1 81 41 77 1 82 41 78 1 83 42 79 1 84 42 80 1 85 43 81 1 86 43 82 1 87 43 83 1 @SUBSTRUCTURE 1 noname 1