@MOLECULE DB01256 83 87 1 SMALL USER_CHARGES @ATOM 1 S1 5.0524 -8.2673 -1.8674 S.3 1 noname -0.1478 2 C1 6.8265 -8.5900 -1.6318 C.3 1 noname 0.0082 3 C2 4.4055 -9.4756 -3.0879 C.3 1 noname 0.0800 4 C3 7.4291 -7.7825 -0.4372 C.3 1 noname -0.0255 5 C4 7.4760 -8.3845 -3.0326 C.3 1 noname -0.0255 6 C5 2.9270 -9.1856 -3.3341 C.2 1 noname 0.1462 7 C6 8.9223 -7.3722 -0.6862 C.3 1 noname 0.0107 8 C7 8.8899 -7.6942 -3.0090 C.3 1 noname 0.0107 9 O1 1.9567 -9.8932 -2.9871 O.2 1 noname -0.2503 10 O2 2.8729 -7.9455 -4.0394 O.3 1 noname -0.2014 11 N1 8.8741 -6.6096 -1.9719 N.3 1 noname -0.3003 12 C8 9.9450 -8.5143 -0.9598 C.3 1 noname -0.0360 13 C9 10.0442 -8.5857 -2.4931 C.3 1 noname -0.0360 14 C10 1.5256 -7.4869 -4.2906 C.3 1 noname 0.0745 15 C11 10.0810 -5.7946 -2.1007 C.3 1 noname -0.0127 16 C12 1.3569 -5.8978 -4.1574 C.3 1 noname 0.0073 17 C13 1.0850 -8.1852 -5.6081 C.3 1 noname -0.0141 18 C14 1.2687 -5.4136 -2.6356 C.3 1 noname -0.0356 19 C15 0.0972 -5.3625 -5.0218 C.3 1 noname 0.0317 20 C16 2.6814 -5.2330 -4.6573 C.3 1 noname -0.0562 21 C17 -0.3898 -8.6022 -5.8214 C.3 1 noname 0.0139 22 C18 -0.0800 -4.8874 -2.0798 C.3 1 noname -0.0495 23 C19 1.8528 -6.2528 -1.4648 C.3 1 noname -0.0619 24 C20 0.1116 -3.9305 -5.6261 C.2 1 noname 0.1356 25 C21 -1.3134 -5.4860 -4.3326 C.3 1 noname -0.0139 26 C22 -0.4468 -10.1381 -5.8714 C.2 1 noname -0.0898 27 C23 -1.5069 -8.1637 -4.8045 C.3 1 noname 0.0661 28 C24 -0.5768 -8.2214 -7.2993 C.3 1 noname -0.0536 29 C25 -1.2946 -5.5437 -2.7740 C.3 1 noname -0.0462 30 O3 1.1239 -3.2479 -5.8940 O.2 1 noname -0.2979 31 C26 -1.3382 -3.5154 -5.8305 C.3 1 noname 0.0069 32 C27 -2.1594 -6.7330 -4.8039 C.3 1 noname -0.0108 33 C28 -1.9958 -4.1080 -4.5915 C.3 1 noname -0.0396 34 C29 -0.0364 -10.8531 -4.8277 C.2 1 noname -0.0957 35 O4 -1.1688 -8.4870 -3.4506 O.3 1 noname -0.3918 36 C30 -3.1304 -6.6272 -6.0121 C.3 1 noname -0.0595 37 H1 7.2056 -9.5602 -1.3107 H 1 noname 0.0417 38 H2 4.8674 -9.3040 -4.0602 H 1 noname 0.0487 39 H3 4.4036 -10.4757 -2.6544 H 1 noname 0.0487 40 H4 6.8626 -6.8528 -0.3849 H 1 noname 0.0294 41 H5 7.4383 -8.4637 0.4136 H 1 noname 0.0294 42 H6 7.6414 -9.3876 -3.4257 H 1 noname 0.0294 43 H7 6.8170 -7.6945 -3.5596 H 1 noname 0.0294 44 H8 9.2722 -6.8395 0.1980 H 1 noname 0.0467 45 H9 9.0738 -7.3620 -4.0307 H 1 noname 0.0467 46 H10 10.9158 -8.1949 -0.5809 H 1 noname 0.0283 47 H11 9.5057 -9.4499 -0.6137 H 1 noname 0.0283 48 H12 9.8314 -9.6125 -2.7905 H 1 noname 0.0283 49 H13 10.9840 -8.1173 -2.7855 H 1 noname 0.0283 50 H14 0.8902 -7.8590 -3.4870 H 1 noname 0.0616 51 H15 10.4560 -5.5414 -1.1090 H 1 noname 0.0394 52 H16 10.8415 -6.3550 -2.6445 H 1 noname 0.0394 53 H17 9.8454 -4.8798 -2.6445 H 1 noname 0.0394 54 H18 1.2688 -7.4426 -6.3846 H 1 noname 0.0303 55 H19 1.6336 -9.1270 -5.6139 H 1 noname 0.0303 56 H20 1.9608 -4.5980 -2.8452 H 1 noname 0.0306 57 H21 0.2182 -6.0468 -5.8616 H 1 noname 0.0395 58 H22 3.2827 -4.9312 -3.7996 H 1 noname 0.0237 59 H23 3.2416 -5.9476 -5.2603 H 1 noname 0.0237 60 H24 2.4431 -4.3568 -5.2603 H 1 noname 0.0237 61 H25 -0.1225 -5.1998 -1.0364 H 1 noname 0.0270 62 H26 -0.1221 -3.8283 -2.3338 H 1 noname 0.0270 63 H27 1.7417 -7.3140 -1.6877 H 1 noname 0.0233 64 H28 2.9096 -6.0165 -1.3402 H 1 noname 0.0233 65 H29 1.3168 -6.0165 -0.5456 H 1 noname 0.0233 66 H30 -0.7993 -10.7572 -6.6963 H 1 noname 0.0576 67 H31 -2.3037 -8.8278 -5.1396 H 1 noname 0.0612 68 H32 -0.6529 -9.1271 -7.9010 H 1 noname 0.0240 69 H33 -1.4879 -7.6336 -7.4106 H 1 noname 0.0240 70 H34 0.2780 -7.6336 -7.6340 H 1 noname 0.0240 71 H35 -1.2280 -6.6022 -2.5226 H 1 noname 0.0272 72 H36 -2.1564 -4.9599 -2.4506 H 1 noname 0.0272 73 H37 -1.3985 -2.4289 -5.7678 H 1 noname 0.0346 74 H38 -1.7252 -4.0329 -6.7083 H 1 noname 0.0346 75 H39 -2.7911 -6.6396 -3.9205 H 1 noname 0.0332 76 H40 -3.0389 -4.2968 -4.8450 H 1 noname 0.0277 77 H41 -1.7479 -3.4530 -3.7563 H 1 noname 0.0277 78 H42 1.0102 -11.1461 -4.7455 H 1 noname 0.0534 79 H43 -0.7468 -11.1461 -4.0546 H 1 noname 0.0534 80 H44 -1.1428 -9.4410 -3.3464 H 1 noname 0.2104 81 H45 -3.4013 -7.6277 -6.3492 H 1 noname 0.0234 82 H46 -4.0293 -6.0898 -5.7099 H 1 noname 0.0234 83 H47 -2.6418 -6.0898 -6.8249 H 1 noname 0.0234 @BOND 1 2 1 1 2 1 3 1 3 2 4 1 4 2 5 1 5 3 6 1 6 4 7 1 7 5 8 1 8 6 9 2 9 6 10 1 10 7 11 1 11 7 12 1 12 8 13 1 13 8 11 1 14 14 10 1 15 11 15 1 16 12 13 1 17 14 16 1 18 14 17 1 19 16 18 1 20 16 19 1 21 16 20 1 22 17 21 1 23 18 22 1 24 18 23 1 25 19 24 1 26 19 25 1 27 21 26 1 28 21 27 1 29 21 28 1 30 22 29 1 31 24 30 2 32 24 31 1 33 25 32 1 34 25 33 1 35 25 29 1 36 26 34 2 37 27 35 1 38 27 32 1 39 31 33 1 40 32 36 1 41 2 37 1 42 3 38 1 43 3 39 1 44 4 40 1 45 4 41 1 46 5 42 1 47 5 43 1 48 7 44 1 49 8 45 1 50 12 46 1 51 12 47 1 52 13 48 1 53 13 49 1 54 14 50 1 55 15 51 1 56 15 52 1 57 15 53 1 58 17 54 1 59 17 55 1 60 18 56 1 61 19 57 1 62 20 58 1 63 20 59 1 64 20 60 1 65 22 61 1 66 22 62 1 67 23 63 1 68 23 64 1 69 23 65 1 70 26 66 1 71 27 67 1 72 28 68 1 73 28 69 1 74 28 70 1 75 29 71 1 76 29 72 1 77 31 73 1 78 31 74 1 79 32 75 1 80 33 76 1 81 33 77 1 82 34 78 1 83 34 79 1 84 35 80 1 85 36 81 1 86 36 82 1 87 36 83 1 @SUBSTRUCTURE 1 noname 1