@MOLECULE 72941800 67 71 1 SMALL USER_CHARGES @ATOM 1 O1 4.5506 3.1835 -1.0855 O.3 1 noname -0.3775 2 O2 -2.5425 -3.9440 1.3387 O.2 1 noname -0.2962 3 N1 -3.6130 -3.0431 -0.6327 N.3 1 noname -0.0749 4 N2 -6.8393 -2.2640 -3.2548 N.2 1 noname -0.2518 5 C1 1.5922 0.8385 -0.4288 C.3 1 noname 0.0223 6 C2 1.0503 2.3528 -0.3593 C.3 1 noname -0.0273 7 C3 2.6641 0.7898 0.7223 C.3 1 noname -0.0392 8 C4 2.1310 3.3531 -0.8725 C.3 1 noname -0.0089 9 C5 -0.2849 2.6196 -1.0924 C.3 1 noname -0.0453 10 C6 3.4927 3.1893 -0.1349 C.3 1 noname 0.1255 11 C7 0.4676 -0.1665 -0.1902 C.2 1 noname -0.0403 12 C8 3.7523 1.9021 0.7085 C.3 1 noname -0.0118 13 C9 2.3359 0.3688 -1.7679 C.3 1 noname 0.0168 14 C10 -1.3711 1.5341 -0.8999 C.3 1 noname 0.0080 15 C11 -0.9060 0.1987 -0.4723 C.2 1 noname -0.0419 16 C12 0.7788 -1.5103 0.2264 C.2 1 noname -0.0474 17 C13 1.5310 0.3381 -3.0084 C.2 1 noname -0.0572 18 C14 -1.9489 -0.7532 -0.3205 C.2 1 noname -0.0218 19 C15 3.6456 4.4292 0.7538 C.1 1 noname -0.0807 20 C16 -0.2598 -2.4481 0.3641 C.2 1 noname -0.0260 21 C17 -1.5962 -2.0743 0.1103 C.2 1 noname -0.0191 22 C18 1.0892 -0.9246 -3.5378 C.2 1 noname -0.0637 23 C19 1.1110 1.5761 -3.6166 C.2 1 noname -0.0637 24 C20 3.7646 5.3948 1.4459 C.1 1 noname -0.0914 25 C21 -2.5817 -3.1273 0.3932 C.2 1 noname 0.0108 26 C22 0.1194 -0.9273 -4.5934 C.2 1 noname -0.0631 27 C23 0.1864 1.5798 -4.6961 C.2 1 noname -0.0631 28 C24 -0.3143 0.3204 -5.1285 C.2 1 noname -0.0683 29 C25 3.9004 6.4963 2.2354 C.3 1 noname -0.0026 30 C26 -4.7820 -3.9056 -0.5012 C.3 1 noname 0.0296 31 C27 -5.8372 -3.5638 -1.4893 C.2 1 noname -0.0137 32 C28 -6.9885 -4.4047 -1.5299 C.2 1 noname -0.0328 33 C29 -5.7807 -2.4527 -2.3960 C.2 1 noname 0.0057 34 C30 -8.0753 -4.1951 -2.4254 C.2 1 noname -0.0244 35 C31 -7.9520 -3.0752 -3.2984 C.2 1 noname -0.0025 36 H1 0.8866 2.6637 0.6898 H 1 noname 0.0313 37 H2 2.1597 0.7869 1.6885 H 1 noname 0.0277 38 H3 3.1591 -0.1810 0.6955 H 1 noname 0.0277 39 H4 1.7702 4.3739 -0.7468 H 1 noname 0.0309 40 H5 2.3041 3.1163 -1.9223 H 1 noname 0.0309 41 H6 -0.6806 3.5879 -0.7858 H 1 noname 0.0273 42 H7 -0.0450 2.6126 -2.1556 H 1 noname 0.0273 43 H8 3.9983 2.1824 1.7328 H 1 noname 0.0306 44 H9 4.6577 1.4711 0.2812 H 1 noname 0.0306 45 H10 2.7923 -0.6078 -1.6066 H 1 noname 0.0325 46 H11 3.1110 1.1229 -1.9050 H 1 noname 0.0325 47 H12 -2.1270 1.8960 -0.2029 H 1 noname 0.0316 48 H13 -1.9583 1.4251 -1.8118 H 1 noname 0.0316 49 H14 1.7437 -1.7788 0.4196 H 1 noname 0.0626 50 H15 -2.9194 -0.5045 -0.5120 H 1 noname 0.0633 51 H16 4.5482 4.0283 -1.5822 H 1 noname 0.2121 52 H17 -0.0458 -3.4038 0.6490 H 1 noname 0.0630 53 H18 1.4589 -1.8009 -3.1692 H 1 noname 0.0625 54 H19 1.4819 2.4600 -3.2679 H 1 noname 0.0625 55 H20 -0.2533 -1.8054 -4.9547 H 1 noname 0.0622 56 H21 -0.1058 2.4493 -5.1423 H 1 noname 0.0622 57 H22 -1.0229 0.3098 -5.8620 H 1 noname 0.0622 58 H23 2.9141 6.8734 2.5057 H 1 noname 0.0365 59 H24 4.4479 6.2300 3.1395 H 1 noname 0.0365 60 H25 4.4479 7.2670 1.6928 H 1 noname 0.0365 61 H26 -3.5249 -2.4318 -1.3807 H 1 noname 0.1317 62 H27 -5.1865 -3.8180 0.5072 H 1 noname 0.0484 63 H28 -4.5197 -4.9633 -0.5265 H 1 noname 0.0484 64 H29 -7.0355 -5.1945 -0.8861 H 1 noname 0.0627 65 H30 -4.9795 -1.8215 -2.4036 H 1 noname 0.0842 66 H31 -8.8907 -4.8077 -2.4412 H 1 noname 0.0638 67 H32 -8.6974 -2.8716 -3.9643 H 1 noname 0.0839 @BOND 1 10 1 1 2 1 51 1 3 2 25 2 4 3 25 1 5 3 30 1 6 3 61 1 7 4 33 1 8 4 35 2 9 5 6 1 10 5 7 1 11 5 11 1 12 5 13 1 13 6 8 1 14 6 9 1 15 6 36 1 16 7 12 1 17 7 37 1 18 7 38 1 19 8 10 1 20 8 39 1 21 8 40 1 22 9 14 1 23 9 41 1 24 9 42 1 25 10 12 1 26 10 19 1 27 11 15 2 28 11 16 1 29 12 43 1 30 12 44 1 31 13 17 1 32 13 45 1 33 13 46 1 34 14 15 1 35 14 47 1 36 14 48 1 37 15 18 1 38 16 20 2 39 16 49 1 40 17 22 2 41 17 23 1 42 18 21 2 43 18 50 1 44 19 24 3 45 20 21 1 46 20 52 1 47 21 25 1 48 22 26 1 49 22 53 1 50 23 27 2 51 23 54 1 52 24 29 1 53 26 28 2 54 26 55 1 55 27 28 1 56 27 56 1 57 28 57 1 58 29 58 1 59 29 59 1 60 29 60 1 61 30 31 1 62 30 62 1 63 30 63 1 64 31 32 1 65 31 33 2 66 32 34 2 67 32 64 1 68 33 65 1 69 34 35 1 70 34 66 1 71 35 67 1 @SUBSTRUCTURE 1 noname 1