@MOLECULE 102500717 82 87 1 SMALL USER_CHARGES @ATOM 1 O1 0.2801 -2.0130 3.2326 O.2 1 noname -0.2882 2 O2 0.0030 -6.7562 0.4912 O.2 1 noname -0.2807 3 O3 -0.4280 -7.0900 4.0482 O.2 1 noname -0.2807 4 O4 2.4117 -6.1997 0.7961 O.2 1 noname -0.2933 5 N1 -0.1711 -3.0951 1.1378 N.3 1 noname -0.0558 6 N2 0.5808 -5.5770 2.4970 N.3 1 noname 0.0951 7 N3 5.4931 -4.3395 1.4518 N.3 1 noname -0.2978 8 N4 2.5980 -7.9522 2.4212 N.3 1 noname -0.0693 9 N5 6.8739 -2.8665 6.9153 N.3 1 noname -0.0863 10 C1 -0.5620 -4.3813 0.5024 C.3 1 noname 0.0914 11 C2 0.0939 -4.4488 3.3606 C.3 1 noname 0.0989 12 C3 -2.1065 -4.4254 0.4803 C.3 1 noname -0.0273 13 C4 -1.2905 -2.1569 0.8216 C.3 1 noname 0.0067 14 C5 -2.5066 -2.9604 0.3496 C.3 1 noname -0.0379 15 C6 0.0835 -3.0840 2.6186 C.2 1 noname 0.0545 16 C7 0.0125 -5.6748 1.1181 C.2 1 noname 0.0974 17 C8 5.0110 -4.3232 2.8635 C.3 1 noname 0.0390 18 C9 0.9575 -4.2179 4.6237 C.3 1 noname -0.0257 19 C10 5.4112 -5.5965 3.5386 C.2 1 noname -0.0338 20 C11 4.6848 -6.7836 1.4806 C.3 1 noname 0.0641 21 C12 5.4580 -2.9675 3.5104 C.3 1 noname 0.0279 22 C13 5.0561 -5.5214 0.6439 C.3 1 noname 0.0132 23 C14 1.1229 -8.1043 2.4468 C.3 1 noname 0.0907 24 C15 0.3507 -6.9209 3.0851 C.2 1 noname 0.0974 25 C16 0.9543 -5.4843 5.4823 C.3 1 noname -0.0451 26 C17 5.2340 -6.7266 2.8283 C.2 1 noname -0.0507 27 C18 5.9694 -5.6236 4.8303 C.2 1 noname -0.0209 28 C19 6.0027 -3.1232 4.8723 C.2 1 noname -0.0316 29 C20 6.2229 -4.3656 5.4193 C.2 1 noname -0.0232 30 C21 0.7666 -9.3068 3.3199 C.3 1 noname -0.0227 31 C22 3.1498 -6.9177 1.5047 C.2 1 noname 0.0446 32 C23 6.7750 -4.1922 6.6923 C.2 1 noname -0.0867 33 C24 6.9522 -4.2497 1.4341 C.3 1 noname -0.0127 34 C25 6.4145 -2.1932 5.8277 C.2 1 noname -0.1250 35 C26 1.8081 -5.2560 6.7312 C.3 1 noname -0.0627 36 C27 -0.4805 -5.8144 5.8988 C.3 1 noname -0.0627 37 C28 6.3187 -6.7703 5.6161 C.2 1 noname -0.0415 38 C29 1.4076 -10.5679 2.7371 C.3 1 noname -0.0608 39 C30 1.2889 -9.0788 4.7398 C.3 1 noname -0.0608 40 C31 7.1158 -5.3302 7.4666 C.2 1 noname -0.0440 41 C32 6.8860 -6.6288 6.9208 C.2 1 noname -0.0472 42 H1 -0.1966 -4.3716 -0.5317 H 1 noname 0.0569 43 H2 -0.9242 -4.6296 3.6957 H 1 noname 0.0574 44 H3 -2.4723 -4.8188 1.4288 H 1 noname 0.0288 45 H4 -2.5053 -5.0507 -0.3185 H 1 noname 0.0288 46 H5 -1.5535 -1.5908 1.7151 H 1 noname 0.0436 47 H6 -1.0023 -1.4438 0.0493 H 1 noname 0.0436 48 H7 -3.3538 -2.7553 1.0041 H 1 noname 0.0280 49 H8 -2.6930 -2.7366 -0.7007 H 1 noname 0.0280 50 H9 3.9168 -4.2763 2.8532 H 1 noname 0.0521 51 H10 0.5460 -3.3882 5.1985 H 1 noname 0.0290 52 H11 1.9796 -3.9827 4.3270 H 1 noname 0.0290 53 H12 5.0692 -7.6691 0.9751 H 1 noname 0.0454 54 H13 4.6126 -2.2798 3.5336 H 1 noname 0.0336 55 H14 6.2339 -2.4823 2.9182 H 1 noname 0.0336 56 H15 4.2105 -5.2399 0.0163 H 1 noname 0.0441 57 H16 5.9058 -5.7833 0.0134 H 1 noname 0.0441 58 H17 0.7447 -8.3164 1.4432 H 1 noname 0.0569 59 H18 1.3658 -6.3140 4.9075 H 1 noname 0.0298 60 H19 5.4963 -7.5814 3.2533 H 1 noname 0.0588 61 H20 -0.3162 -9.4286 3.3462 H 1 noname 0.0318 62 H21 3.1753 -8.5006 2.9752 H 1 noname 0.1318 63 H22 7.3045 -4.2616 0.4027 H 1 noname 0.0394 64 H23 7.2651 -3.3225 1.9143 H 1 noname 0.0394 65 H24 7.3750 -5.0981 1.9722 H 1 noname 0.0394 66 H25 6.3770 -1.1789 5.7268 H 1 noname 0.0792 67 H26 1.8058 -6.1582 7.3428 H 1 noname 0.0233 68 H27 1.3966 -4.4263 7.3059 H 1 noname 0.0233 69 H28 2.8303 -5.0208 6.4344 H 1 noname 0.0233 70 H29 -0.4828 -6.7166 6.5104 H 1 noname 0.0233 71 H30 -1.0888 -5.9771 5.0090 H 1 noname 0.0233 72 H31 -0.8920 -4.9847 6.4736 H 1 noname 0.0233 73 H32 6.1598 -7.7041 5.2377 H 1 noname 0.0629 74 H33 7.2187 -2.4575 7.7244 H 1 noname 0.1522 75 H34 1.1535 -11.4257 3.3598 H 1 noname 0.0234 76 H35 1.0356 -10.7304 1.7255 H 1 noname 0.0234 77 H36 2.4905 -10.4462 2.7108 H 1 noname 0.0234 78 H37 1.0347 -9.9366 5.3625 H 1 noname 0.0234 79 H38 0.8322 -8.1804 5.1550 H 1 noname 0.0234 80 H39 2.3717 -8.9571 4.7135 H 1 noname 0.0234 81 H40 7.5184 -5.2226 8.3976 H 1 noname 0.0642 82 H41 7.1271 -7.4583 7.4632 H 1 noname 0.0623 @BOND 1 1 15 2 2 2 16 2 3 3 24 2 4 4 31 2 5 5 10 1 6 5 13 1 7 5 15 1 8 6 11 1 9 6 16 1 10 6 24 1 11 7 17 1 12 7 22 1 13 7 33 1 14 23 8 1 15 8 31 1 16 8 62 1 17 9 32 1 18 9 34 1 19 9 74 1 20 10 12 1 21 10 16 1 22 10 42 1 23 11 15 1 24 11 18 1 25 11 43 1 26 12 14 1 27 12 44 1 28 12 45 1 29 13 14 1 30 13 46 1 31 13 47 1 32 14 48 1 33 14 49 1 34 17 19 1 35 17 21 1 36 17 50 1 37 18 25 1 38 18 51 1 39 18 52 1 40 19 26 2 41 19 27 1 42 20 22 1 43 20 26 1 44 20 31 1 45 20 53 1 46 21 28 1 47 21 54 1 48 21 55 1 49 22 56 1 50 22 57 1 51 23 24 1 52 23 30 1 53 23 58 1 54 25 35 1 55 25 36 1 56 25 59 1 57 26 60 1 58 27 29 2 59 27 37 1 60 28 29 1 61 28 34 2 62 29 32 1 63 30 38 1 64 30 39 1 65 30 61 1 66 32 40 2 67 33 63 1 68 33 64 1 69 33 65 1 70 34 66 1 71 35 67 1 72 35 68 1 73 35 69 1 74 36 70 1 75 36 71 1 76 36 72 1 77 37 41 2 78 37 73 1 79 38 75 1 80 38 76 1 81 38 77 1 82 39 78 1 83 39 79 1 84 39 80 1 85 40 41 1 86 40 81 1 87 41 82 1 @SUBSTRUCTURE 1 noname 1