@MOLECULE 72941716 79 82 1 SMALL USER_CHARGES @ATOM 1 O1 1.2440 7.2684 9.3987 O.3 1 noname -0.3924 2 O2 6.0679 4.9170 9.4741 O.3 1 noname -0.3927 3 O3 8.7318 7.9954 10.5546 O.3 1 noname -0.3930 4 O4 -4.1517 4.6223 4.0481 O.2 1 noname -0.2949 5 O5 -2.7645 0.1845 3.6414 O.3 1 noname -0.2147 6 O6 -1.4094 1.9473 3.8954 O.2 1 noname -0.2505 7 N1 -3.2016 3.2223 5.5812 N.3 1 noname -0.0654 8 C1 2.3218 6.5716 7.2592 C.3 1 noname -0.0002 9 C2 3.4974 5.5879 7.7532 C.3 1 noname -0.0277 10 C3 4.8971 6.2664 7.7397 C.3 1 noname -0.0083 11 C4 4.9137 7.6134 8.5641 C.3 1 noname -0.0277 12 C5 5.9579 8.6397 7.9118 C.3 1 noname -0.0261 13 C6 1.0176 5.7447 6.9100 C.3 1 noname -0.0306 14 C7 2.1675 7.6651 8.3782 C.3 1 noname 0.0603 15 C8 3.4965 8.1619 9.0551 C.3 1 noname -0.0227 16 C9 7.3590 7.8508 7.6242 C.3 1 noname -0.0308 17 C10 3.2447 4.3928 6.7892 C.3 1 noname -0.0491 18 C11 6.1673 5.4408 8.1413 C.3 1 noname 0.0578 19 C12 1.7183 4.4246 6.4189 C.3 1 noname -0.0492 20 C13 7.4752 6.3013 8.0031 C.3 1 noname -0.0232 21 C14 6.1330 9.9260 8.8428 C.3 1 noname -0.0448 22 C15 2.6848 7.3479 5.9182 C.3 1 noname -0.0566 23 C16 -0.0462 6.3955 5.9398 C.3 1 noname -0.0403 24 C17 8.5619 8.6702 8.1816 C.3 1 noname -0.0235 25 C18 5.5059 9.2704 6.5382 C.3 1 noname -0.0591 26 C19 6.9646 9.5671 10.0808 C.3 1 noname -0.0264 27 C20 8.3843 9.0702 9.6912 C.3 1 noname 0.0544 28 C21 -1.0915 5.3276 5.6738 C.3 1 noname -0.0421 29 C22 -0.6631 7.6942 6.5087 C.3 1 noname -0.0622 30 C23 -2.3593 5.5886 4.8453 C.3 1 noname 0.0217 31 C24 -3.2624 4.4258 4.8862 C.2 1 noname 0.0438 32 C25 -3.6038 2.0378 4.9110 C.3 1 noname 0.0915 33 C26 -2.7092 2.9873 6.9066 C.3 1 noname -0.0052 34 C27 -2.5255 1.4200 4.1181 C.2 1 noname 0.1425 35 H1 3.2970 5.2534 8.7851 H 1 noname 0.0313 36 H2 5.0921 6.4706 6.6907 H 1 noname 0.0335 37 H3 5.3523 7.3212 9.5319 H 1 noname 0.0313 38 H4 0.5241 5.4799 7.8493 H 1 noname 0.0312 39 H5 1.6826 8.5326 7.9272 H 1 noname 0.0606 40 H6 3.4038 7.9474 10.1359 H 1 noname 0.0296 41 H7 3.4679 9.2482 9.0096 H 1 noname 0.0296 42 H8 7.5266 7.8272 6.5368 H 1 noname 0.0310 43 H9 3.5408 3.4409 7.2477 H 1 noname 0.0270 44 H10 3.8617 4.5052 5.8875 H 1 noname 0.0270 45 H11 6.2535 4.5566 7.4971 H 1 noname 0.0603 46 H12 1.2384 3.5464 6.8653 H 1 noname 0.0270 47 H13 1.6399 4.3088 5.3346 H 1 noname 0.0270 48 H14 8.0362 6.2034 8.9381 H 1 noname 0.0296 49 H15 8.1131 5.8124 7.2448 H 1 noname 0.0296 50 H16 5.2027 10.4090 9.1647 H 1 noname 0.0273 51 H17 6.6922 10.7149 8.3251 H 1 noname 0.0273 52 H18 1.9165 8.0609 5.6109 H 1 noname 0.0237 53 H19 2.9066 6.6966 5.0647 H 1 noname 0.0237 54 H20 3.5088 7.9568 6.1251 H 1 noname 0.0237 55 H21 0.4092 6.6837 4.9904 H 1 noname 0.0303 56 H22 8.6290 9.5917 7.5921 H 1 noname 0.0296 57 H23 9.5118 8.1498 8.0187 H 1 noname 0.0296 58 H24 6.2037 10.0147 6.1740 H 1 noname 0.0236 59 H25 4.5277 9.7603 6.6386 H 1 noname 0.0236 60 H26 5.4741 8.5264 5.7338 H 1 noname 0.0236 61 H27 6.4520 8.7921 10.6506 H 1 noname 0.0293 62 H28 7.0741 10.4357 10.7303 H 1 noname 0.0293 63 H29 9.0546 9.8970 9.9127 H 1 noname 0.0600 64 H30 1.5595 6.4425 9.8216 H 1 noname 0.2104 65 H31 -1.3637 4.8440 6.6119 H 1 noname 0.0274 66 H32 -0.5666 4.5181 5.1665 H 1 noname 0.0274 67 H33 5.2873 4.3277 9.5361 H 1 noname 0.2104 68 H34 -1.3861 8.0947 5.7981 H 1 noname 0.0233 69 H35 -1.1636 7.4758 7.4521 H 1 noname 0.0233 70 H36 0.1255 8.4277 6.6771 H 1 noname 0.0233 71 H37 -2.8762 6.4642 5.2381 H 1 noname 0.0361 72 H38 -2.1337 5.8699 3.8166 H 1 noname 0.0361 73 H39 9.6679 7.7466 10.4061 H 1 noname 0.2104 74 H40 -4.4517 2.2574 4.2622 H 1 noname 0.0543 75 H41 -3.9056 1.2656 5.6186 H 1 noname 0.0543 76 H42 -3.2875 3.5760 7.6188 H 1 noname 0.0399 77 H43 -2.8054 1.9286 7.1476 H 1 noname 0.0399 78 H44 -1.6603 3.2786 6.9615 H 1 noname 0.0399 79 H45 -2.0863 -0.2619 3.1037 H 1 noname 0.2213 @BOND 1 14 1 1 2 1 64 1 3 18 2 1 4 2 67 1 5 27 3 1 6 3 73 1 7 4 31 2 8 5 34 1 9 5 79 1 10 6 34 2 11 7 31 1 12 7 32 1 13 7 33 1 14 8 9 1 15 8 13 1 16 8 14 1 17 8 22 1 18 9 10 1 19 9 17 1 20 9 35 1 21 10 11 1 22 10 18 1 23 10 36 1 24 11 12 1 25 11 15 1 26 11 37 1 27 12 16 1 28 12 21 1 29 12 25 1 30 13 19 1 31 13 23 1 32 13 38 1 33 14 15 1 34 14 39 1 35 15 40 1 36 15 41 1 37 16 20 1 38 16 24 1 39 16 42 1 40 17 19 1 41 17 43 1 42 17 44 1 43 18 20 1 44 18 45 1 45 19 46 1 46 19 47 1 47 20 48 1 48 20 49 1 49 21 26 1 50 21 50 1 51 21 51 1 52 22 52 1 53 22 53 1 54 22 54 1 55 23 28 1 56 23 29 1 57 23 55 1 58 24 27 1 59 24 56 1 60 24 57 1 61 25 58 1 62 25 59 1 63 25 60 1 64 26 27 1 65 26 61 1 66 26 62 1 67 27 63 1 68 28 30 1 69 28 65 1 70 28 66 1 71 29 68 1 72 29 69 1 73 29 70 1 74 30 31 1 75 30 71 1 76 30 72 1 77 32 34 1 78 32 74 1 79 32 75 1 80 33 76 1 81 33 77 1 82 33 78 1 @SUBSTRUCTURE 1 noname 1