@MOLECULE 91810652 62 67 1 SMALL USER_CHARGES @ATOM 1 O1 1.0044 1.1058 -1.8019 O.3 1 noname -0.3646 2 O2 2.3896 3.7532 3.0210 O.3 1 noname -0.1935 3 O3 -3.6094 1.8278 -3.1239 O.3 1 noname -0.3877 4 O4 -1.5521 -0.3334 -0.6916 O.3 1 noname -0.2078 5 O5 1.4195 1.8059 5.4886 O.3 1 noname -0.3824 6 O6 -3.3956 0.6469 0.1529 O.2 1 noname -0.2522 7 O7 3.7318 3.7179 4.9941 O.2 1 noname -0.2429 8 O8 -1.5036 4.0088 -6.9377 O.2 1 noname -0.3008 9 C1 0.4463 2.4143 -1.9868 C.3 1 noname 0.1080 10 C2 -0.6485 2.7860 -0.9079 C.3 1 noname 0.0098 11 C3 1.3120 3.0717 0.8631 C.3 1 noname 0.0031 12 C4 -0.1460 2.5867 0.5642 C.3 1 noname -0.0264 13 C5 1.8979 2.1944 -1.5096 C.3 1 noname 0.0893 14 C6 0.0911 2.7538 -3.5040 C.3 1 noname 0.0238 15 C7 2.2865 2.2068 -0.0014 C.3 1 noname -0.0153 16 C8 1.3476 2.9368 2.4442 C.3 1 noname 0.0868 17 C9 -2.0205 2.0799 -1.2657 C.3 1 noname 0.0808 18 C10 -1.0363 3.1658 1.6916 C.3 1 noname -0.0466 19 C11 -0.0865 3.3720 2.8892 C.3 1 noname -0.0223 20 C12 -1.3964 2.7668 -3.6318 C.2 1 noname -0.0128 21 C13 -2.2056 1.8733 -2.7987 C.3 1 noname 0.0887 22 C14 1.6243 4.5464 0.4081 C.3 1 noname -0.0565 23 C15 0.5082 1.8071 -4.7042 C.3 1 noname -0.0339 24 C16 1.5879 1.5333 3.0629 C.3 1 noname 0.0132 25 C17 0.8181 4.1118 -3.7551 C.3 1 noname -0.0529 26 C18 -2.3659 0.7345 -0.5503 C.2 1 noname 0.1423 27 C19 2.3136 1.7883 4.3834 C.3 1 noname 0.1423 28 C20 -0.2260 2.0129 -6.1095 C.3 1 noname 0.0111 29 C21 -2.0411 3.1268 -4.7644 C.2 1 noname 0.0331 30 C22 2.9161 3.1760 4.2172 C.2 1 noname 0.1572 31 C23 -1.3046 3.1688 -6.0337 C.2 1 noname 0.0961 32 C24 -1.4455 -1.2881 0.3542 C.3 1 noname 0.0453 33 H1 -0.8175 3.8683 -1.0326 H 1 noname 0.0346 34 H2 -0.1457 1.5083 0.7592 H 1 noname 0.0313 35 H3 2.7047 2.3237 -2.2387 H 1 noname 0.0634 36 H4 2.3001 1.1853 0.3788 H 1 noname 0.0301 37 H5 3.3104 2.5607 0.1196 H 1 noname 0.0301 38 H6 -2.8099 2.7722 -0.9710 H 1 noname 0.0443 39 H7 -1.8041 2.4393 1.9577 H 1 noname 0.0271 40 H8 -1.4274 4.1330 1.3760 H 1 noname 0.0271 41 H9 -0.4126 2.7500 3.7228 H 1 noname 0.0296 42 H10 -0.0625 4.4354 3.1273 H 1 noname 0.0296 43 H11 -1.8465 0.8707 -3.1091 H 1 noname 0.0657 44 H12 2.6567 4.7923 0.6566 H 1 noname 0.0237 45 H13 0.9531 5.2349 0.9215 H 1 noname 0.0237 46 H14 1.4794 4.6328 -0.6687 H 1 noname 0.0237 47 H15 0.4155 0.7660 -4.3949 H 1 noname 0.0281 48 H16 1.5808 1.9170 -4.8641 H 1 noname 0.0281 49 H17 0.6289 1.0548 3.2619 H 1 noname 0.0328 50 H18 2.2412 0.9619 2.4035 H 1 noname 0.0328 51 H19 0.6364 4.4372 -4.7794 H 1 noname 0.0240 52 H20 0.4364 4.8619 -3.0624 H 1 noname 0.0240 53 H21 1.8894 3.9848 -3.5989 H 1 noname 0.0240 54 H22 3.0971 1.0484 4.5353 H 1 noname 0.0711 55 H23 -0.7105 1.0827 -6.4060 H 1 noname 0.0350 56 H24 0.4741 2.1113 -6.9392 H 1 noname 0.0350 57 H25 -3.0028 3.3603 -4.7380 H 1 noname 0.0660 58 H26 -4.0318 1.0844 -2.6450 H 1 noname 0.2109 59 H27 1.9226 1.9716 6.3131 H 1 noname 0.2111 60 H28 -0.7475 -2.0721 0.0607 H 1 noname 0.0536 61 H29 -2.4245 -1.7267 0.5470 H 1 noname 0.0536 62 H30 -1.0826 -0.7982 1.2578 H 1 noname 0.0536 @BOND 1 9 1 1 2 1 13 1 3 16 2 1 4 2 30 1 5 21 3 1 6 3 58 1 7 4 26 1 8 4 32 1 9 5 27 1 10 5 59 1 11 6 26 2 12 7 30 2 13 8 31 2 14 9 10 1 15 9 13 1 16 9 14 1 17 10 12 1 18 10 17 1 19 10 33 1 20 11 12 1 21 11 15 1 22 11 16 1 23 11 22 1 24 12 18 1 25 12 34 1 26 13 15 1 27 13 35 1 28 14 20 1 29 14 23 1 30 14 25 1 31 15 36 1 32 15 37 1 33 16 19 1 34 16 24 1 35 17 21 1 36 17 26 1 37 17 38 1 38 18 19 1 39 18 39 1 40 18 40 1 41 19 41 1 42 19 42 1 43 20 21 1 44 20 29 2 45 21 43 1 46 22 44 1 47 22 45 1 48 22 46 1 49 23 28 1 50 23 47 1 51 23 48 1 52 24 27 1 53 24 49 1 54 24 50 1 55 25 51 1 56 25 52 1 57 25 53 1 58 27 30 1 59 27 54 1 60 28 31 1 61 28 55 1 62 28 56 1 63 29 31 1 64 29 57 1 65 32 60 1 66 32 61 1 67 32 62 1 @SUBSTRUCTURE 1 noname 1