@MOLECULE 101285668 100 102 1 SMALL USER_CHARGES @ATOM 1 S1 8.5550 -5.3664 -6.3321 S.2 1 noname -0.0670 2 O1 3.5781 -2.3801 -1.3255 O.3 1 noname -0.3436 3 O2 3.1542 -0.5356 -3.7853 O.3 1 noname -0.3633 4 O3 2.1780 -1.4716 0.3510 O.3 1 noname -0.3463 5 O4 2.8496 -0.2571 3.1682 O.3 1 noname -0.3816 6 O5 3.0036 -2.8725 2.9622 O.3 1 noname -0.3779 7 O6 0.5058 -2.0299 -1.6115 O.3 1 noname -0.3873 8 O7 4.6963 -3.8010 -3.5496 O.3 1 noname -0.1921 9 O8 1.2240 1.4217 -4.3464 O.3 1 noname -0.3783 10 O9 5.4862 0.4567 3.3786 O.3 1 noname -0.2018 11 O10 3.7367 -0.7591 -6.7993 O.3 1 noname -0.2060 12 O11 -0.4555 0.5168 -2.0760 O.2 1 noname -0.2754 13 O12 -0.8005 -0.1629 -7.2790 O.2 1 noname -0.2894 14 O13 6.4923 -4.8801 -4.0659 O.2 1 noname -0.2448 15 O14 5.7005 0.8260 5.4801 O.2 1 noname -0.2527 16 O15 -2.8280 1.5642 -2.0141 O.3 1 noname -0.2137 17 O16 -4.1143 0.4395 -3.4195 O.2 1 noname -0.2513 18 O17 3.9778 0.3624 -8.7321 O.2 1 noname -0.2552 19 N1 -3.0567 0.4131 -5.9609 N.3 1 noname -0.1363 20 N2 5.7390 -5.6745 -6.5199 N.2 1 noname -0.1597 21 C1 2.7030 -2.8981 -2.3541 C.3 1 noname 0.1187 22 C2 3.6498 -0.5556 2.0304 C.3 1 noname 0.1431 23 C3 1.8320 -0.6220 -3.1968 C.3 1 noname 0.1233 24 C4 1.4378 -2.0505 -2.6837 C.3 1 noname 0.1125 25 C5 3.4784 -3.0361 -3.6906 C.3 1 noname 0.1249 26 C6 3.9898 -2.0864 2.2979 C.3 1 noname 0.0958 27 C7 3.0827 -2.5466 0.0151 C.3 1 noname 0.1610 28 C8 2.7898 -0.2472 0.7393 C.3 1 noname 0.0918 29 C9 3.7263 -1.6765 -4.4517 C.3 1 noname 0.1116 30 C10 0.7165 0.1283 -4.0381 C.3 1 noname 0.1634 31 C11 4.2669 -2.7689 0.9661 C.3 1 noname 0.0278 32 C12 4.9407 0.3651 2.0618 C.3 1 noname 0.0983 33 C13 0.4334 -0.5513 -5.3889 C.3 1 noname 0.0510 34 C14 3.2385 -1.7675 -5.9056 C.3 1 noname 0.0853 35 C15 1.6232 0.7636 0.7942 C.3 1 noname -0.0355 36 C16 -0.5701 0.3723 -3.3076 C.2 1 noname 0.1636 37 C17 6.1478 -0.0542 1.1439 C.3 1 noname -0.0350 38 C18 -0.8046 -0.1162 -6.0379 C.2 1 noname 0.1147 39 C19 -1.8333 0.5078 -3.9455 C.2 1 noname 0.1349 40 C20 -1.9176 0.2735 -5.2885 C.2 1 noname 0.0199 41 C21 3.4800 -4.2018 3.1122 C.3 1 noname 0.0361 42 C22 5.3674 -4.5244 -4.4945 C.2 1 noname 0.1297 43 C23 5.0646 1.1752 4.4642 C.2 1 noname 0.1431 44 C24 -2.9516 0.8334 -3.1562 C.2 1 noname 0.1277 45 C25 4.0839 2.3011 4.5974 C.3 1 noname 0.0420 46 C26 3.5143 -0.6414 -8.1506 C.2 1 noname 0.1390 47 C27 4.9500 -4.9549 -5.7632 C.2 1 noname 0.0978 48 C28 3.0623 2.6108 3.5026 C.3 1 noname -0.0442 49 C29 4.8427 3.6368 4.7304 C.3 1 noname -0.0531 50 C30 2.8053 -1.6192 -9.0210 C.3 1 noname 0.0220 51 C31 3.7450 -4.7432 -6.2884 C.2 1 noname 0.0249 52 C32 2.2078 3.8072 3.9261 C.3 1 noname -0.0646 53 C33 3.4181 -5.2871 -7.5699 C.3 1 noname -0.0443 54 C34 6.9362 -5.5435 -6.4400 C.1 1 noname 0.1202 55 H1 2.3740 -3.9058 -2.0667 H 1 noname 0.0661 56 H2 1.9990 -0.0229 -2.2943 H 1 noname 0.0667 57 H3 0.9047 -2.5787 -3.4790 H 1 noname 0.0657 58 H4 2.8168 -3.7013 -4.2424 H 1 noname 0.0667 59 H5 4.8740 -2.1704 2.9147 H 1 noname 0.0637 60 H6 2.4977 -3.4512 0.1462 H 1 noname 0.0923 61 H7 3.4201 0.1469 -0.0624 H 1 noname 0.0633 62 H8 4.7941 -1.5182 -4.4806 H 1 noname 0.0656 63 H9 4.4073 -3.8376 1.1277 H 1 noname 0.0346 64 H10 5.1408 -2.2903 0.5242 H 1 noname 0.0346 65 H11 4.6986 1.3768 1.7750 H 1 noname 0.0639 66 H12 0.4124 -1.6327 -5.2542 H 1 noname 0.0386 67 H13 1.2708 -0.4236 -6.0749 H 1 noname 0.0386 68 H14 2.1486 -1.7631 -5.9241 H 1 noname 0.0601 69 H15 3.5667 -2.7186 -6.3249 H 1 noname 0.0601 70 H16 2.0037 1.7421 1.0873 H 1 noname 0.0258 71 H17 0.8853 0.4276 1.5227 H 1 noname 0.0258 72 H18 1.1573 0.8344 -0.1886 H 1 noname 0.0258 73 H19 2.0610 -0.8389 3.1747 H 1 noname 0.2112 74 H20 0.2145 -2.9446 -1.4144 H 1 noname 0.2106 75 H21 5.8058 -0.1450 0.1129 H 1 noname 0.0258 76 H22 6.5448 -1.0118 1.4807 H 1 noname 0.0258 77 H23 6.9289 0.7037 1.2022 H 1 noname 0.0258 78 H24 1.4134 1.9050 -3.5152 H 1 noname 0.2116 79 H25 2.7259 -4.8029 3.6202 H 1 noname 0.0529 80 H26 3.6832 -4.6280 2.1298 H 1 noname 0.0529 81 H27 4.3967 -4.1948 3.7018 H 1 noname 0.0529 82 H28 3.5874 2.1924 5.5616 H 1 noname 0.0406 83 H29 -2.9063 0.2100 -6.8974 H 1 noname 0.1244 84 H30 -3.7212 -0.1948 -5.6008 H 1 noname 0.1244 85 H31 2.4212 1.7430 3.3479 H 1 noname 0.0272 86 H32 3.5840 2.8471 2.5752 H 1 noname 0.0272 87 H33 4.1271 4.4532 4.8271 H 1 noname 0.0238 88 H34 5.4573 3.7954 3.8443 H 1 noname 0.0238 89 H35 5.4803 3.6060 5.6140 H 1 noname 0.0238 90 H36 1.7835 -1.7489 -8.6643 H 1 noname 0.0336 91 H37 2.7881 -1.2479 -10.0456 H 1 noname 0.0336 92 H38 3.3252 -2.5767 -8.9902 H 1 noname 0.0336 93 H39 -3.6221 1.7485 -1.4748 H 1 noname 0.2216 94 H40 3.0754 -4.2093 -5.7918 H 1 noname 0.0597 95 H41 1.4795 4.0279 3.1457 H 1 noname 0.0231 96 H42 1.6861 3.5709 4.8535 H 1 noname 0.0231 97 H43 2.8489 4.6750 4.0808 H 1 noname 0.0231 98 H44 2.5652 -5.9590 -7.4726 H 1 noname 0.0274 99 H45 3.1664 -4.4774 -8.2548 H 1 noname 0.0274 100 H46 4.2733 -5.8397 -7.9590 H 1 noname 0.0274 @BOND 1 1 54 2 2 21 2 1 3 27 2 1 4 3 23 1 5 3 29 1 6 4 27 1 7 4 28 1 8 22 5 1 9 5 73 1 10 26 6 1 11 6 41 1 12 24 7 1 13 7 74 1 14 25 8 1 15 8 42 1 16 30 9 1 17 9 78 1 18 32 10 1 19 10 43 1 20 11 34 1 21 11 46 1 22 12 36 2 23 13 38 2 24 14 42 2 25 15 43 2 26 16 44 1 27 16 93 1 28 17 44 2 29 18 46 2 30 19 40 1 31 19 83 1 32 19 84 1 33 20 47 1 34 20 54 2 35 21 24 1 36 21 25 1 37 21 55 1 38 22 26 1 39 22 28 1 40 22 32 1 41 23 24 1 42 23 30 1 43 23 56 1 44 24 57 1 45 25 29 1 46 25 58 1 47 26 31 1 48 26 59 1 49 27 31 1 50 27 60 1 51 28 35 1 52 28 61 1 53 29 34 1 54 29 62 1 55 30 33 1 56 30 36 1 57 31 63 1 58 31 64 1 59 32 37 1 60 32 65 1 61 33 38 1 62 33 66 1 63 33 67 1 64 34 68 1 65 34 69 1 66 35 70 1 67 35 71 1 68 35 72 1 69 36 39 1 70 37 75 1 71 37 76 1 72 37 77 1 73 38 40 1 74 39 40 2 75 39 44 1 76 41 79 1 77 41 80 1 78 41 81 1 79 42 47 1 80 43 45 1 81 45 48 1 82 45 49 1 83 45 82 1 84 46 50 1 85 47 51 2 86 48 52 1 87 48 85 1 88 48 86 1 89 49 87 1 90 49 88 1 91 49 89 1 92 50 90 1 93 50 91 1 94 50 92 1 95 51 53 1 96 51 94 1 97 52 95 1 98 52 96 1 99 52 97 1 100 53 98 1 101 53 99 1 102 53 100 1 @SUBSTRUCTURE 1 noname 1