@MOLECULE 50303300 81 87 1 SMALL USER_CHARGES @ATOM 1 O1 3.6116 -1.7728 -3.4019 O.2 1 noname -0.2543 2 C1 3.1083 -1.9568 -2.2726 C.2 1 noname 0.1208 3 N1 3.8933 -1.6216 -1.1638 N.3 1 noname -0.1208 4 N2 1.8029 -2.4826 -2.2313 N.3 1 noname -0.1234 5 C2 5.1884 -1.2048 -1.3330 C.2 1 noname -0.0014 6 C3 1.2333 -2.9205 -3.3891 C.2 1 noname -0.0033 7 C4 5.8334 -0.8198 -0.1332 C.2 1 noname 0.0303 8 C5 5.8684 -1.1433 -2.5886 C.2 1 noname -0.0057 9 C6 1.9771 -3.5090 -4.4797 C.2 1 noname -0.0218 10 C7 -0.1774 -2.7128 -3.4375 C.2 1 noname -0.0218 11 N3 7.1150 -0.3736 -0.2537 N.2 1 noname -0.2187 12 C8 7.1809 -0.6623 -2.7113 C.2 1 noname 0.0118 13 C9 1.2894 -3.8681 -5.6526 C.2 1 noname -0.0118 14 C10 -0.8634 -3.0804 -4.6177 C.2 1 noname -0.0118 15 C11 7.7677 -0.2849 -1.4729 C.2 1 noname 0.0579 16 C12 -0.1238 -3.6537 -5.7160 C.2 1 noname -0.0180 17 O2 9.0122 0.2395 -1.4720 O.3 1 noname -0.2418 18 C13 -0.8021 -4.0589 -6.8920 C.2 1 noname 0.0745 19 C14 9.8959 -0.8836 -1.4871 C.3 1 noname 0.0678 20 N4 -2.1685 -3.9964 -6.9804 N.2 1 noname -0.2585 21 N5 -0.1290 -4.5721 -7.9632 N.2 1 noname -0.2430 22 C15 11.3557 -0.4916 -1.3422 C.3 1 noname 0.0225 23 C16 -2.9170 -4.4132 -8.0385 C.2 1 noname 0.0576 24 C17 -0.7865 -4.9781 -9.0603 C.2 1 noname 0.1130 25 N6 12.1527 -1.6510 -0.9811 N.3 1 noname -0.2964 26 N7 -4.2926 -4.4078 -7.9310 N.3 1 noname -0.0865 27 C18 -2.1640 -4.8980 -9.1460 C.2 1 noname -0.0170 28 N8 -0.2969 -5.5048 -10.1882 N.3 1 noname 0.0463 29 C19 13.5852 -1.3566 -1.2956 C.3 1 noname 0.0220 30 C20 11.8081 -2.2708 0.3561 C.3 1 noname 0.0220 31 C21 -4.8755 -4.7276 -6.6149 C.3 1 noname 0.0310 32 C22 -5.1176 -4.1496 -9.1155 C.3 1 noname 0.0310 33 C23 -2.4730 -5.3954 -10.4007 C.2 1 noname 0.0332 34 N9 -1.3017 -5.7402 -10.9718 N.2 1 noname -0.2893 35 C24 1.0610 -5.7571 -10.4719 C.3 1 noname -0.0146 36 C25 14.6116 -1.9163 -0.2402 C.3 1 noname 0.0595 37 C26 12.7553 -1.7820 1.4909 C.3 1 noname 0.0595 38 C27 -6.3497 -5.2494 -6.7303 C.3 1 noname 0.0713 39 C28 -6.5401 -4.8009 -8.9896 C.3 1 noname 0.0713 40 C29 1.4239 -7.1707 -10.0127 C.3 1 noname -0.0473 41 O3 14.1665 -1.9574 1.1602 O.3 1 noname -0.3786 42 O4 -6.5042 -5.8840 -8.0239 O.3 1 noname -0.3721 43 C30 -7.3594 -4.0882 -6.8105 C.3 1 noname -0.0229 44 C31 -7.5277 -3.8298 -8.3238 C.3 1 noname -0.0229 45 H1 3.5196 -1.6814 -0.2274 H 1 noname 0.1385 46 H2 1.2757 -2.5457 -1.3722 H 1 noname 0.1385 47 H3 5.3604 -0.8653 0.8478 H 1 noname 0.0857 48 H4 5.3627 -1.4787 -3.4941 H 1 noname 0.0641 49 H5 3.0516 -3.6812 -4.4180 H 1 noname 0.0639 50 H6 -0.7179 -2.2839 -2.5937 H 1 noname 0.0639 51 H7 7.6927 -0.5893 -3.6710 H 1 noname 0.0667 52 H8 1.8369 -4.3010 -6.4898 H 1 noname 0.0630 53 H9 -1.9405 -2.9250 -4.6795 H 1 noname 0.0630 54 H10 9.6291 -1.4615 -0.6022 H 1 noname 0.0586 55 H11 9.7772 -1.3198 -2.4789 H 1 noname 0.0586 56 H12 11.7093 -0.1822 -2.3258 H 1 noname 0.0454 57 H13 11.4270 0.1933 -0.4973 H 1 noname 0.0454 58 H14 13.7774 -1.8842 -2.2299 H 1 noname 0.0454 59 H15 13.6588 -0.2697 -1.2584 H 1 noname 0.0454 60 H16 10.8106 -1.9064 0.6016 H 1 noname 0.0454 61 H17 11.9843 -3.3401 0.2395 H 1 noname 0.0454 62 H18 -4.2703 -5.5480 -6.2293 H 1 noname 0.0462 63 H19 -4.9087 -3.7774 -6.0818 H 1 noname 0.0462 64 H20 -5.2530 -3.0682 -9.1351 H 1 noname 0.0462 65 H21 -4.6000 -4.6490 -9.9345 H 1 noname 0.0462 66 H22 -3.4583 -5.4969 -10.8557 H 1 noname 0.0865 67 H23 1.1401 -5.7220 -11.5584 H 1 noname 0.0487 68 H24 1.6199 -5.0476 -9.8616 H 1 noname 0.0487 69 H25 14.7752 -2.9644 -0.4909 H 1 noname 0.0579 70 H26 15.4517 -1.2221 -0.2247 H 1 noname 0.0579 71 H27 12.6211 -0.7042 1.5827 H 1 noname 0.0579 72 H28 12.5874 -2.4275 2.3531 H 1 noname 0.0579 73 H29 -6.5525 -5.9350 -5.9076 H 1 noname 0.0616 74 H30 -6.8480 -5.1536 -9.9739 H 1 noname 0.0616 75 H31 1.4334 -7.2077 -8.9233 H 1 noname 0.0247 76 H32 0.6863 -7.8770 -10.3938 H 1 noname 0.0247 77 H33 2.4104 -7.4345 -10.3938 H 1 noname 0.0247 78 H34 -8.3131 -4.4482 -6.4243 H 1 noname 0.0294 79 H35 -6.8908 -3.2078 -6.3707 H 1 noname 0.0294 80 H36 -7.1872 -2.8153 -8.5308 H 1 noname 0.0294 81 H37 -8.5354 -4.1347 -8.6061 H 1 noname 0.0294 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 5 7 2 7 5 8 1 8 6 9 2 9 6 10 1 10 7 11 1 11 8 12 2 12 9 13 1 13 10 14 2 14 11 15 2 15 12 15 1 16 13 16 2 17 14 16 1 18 15 17 1 19 16 18 1 20 17 19 1 21 18 20 2 22 18 21 1 23 19 22 1 24 20 23 1 25 21 24 2 26 22 25 1 27 23 26 1 28 23 27 2 29 24 28 1 30 24 27 1 31 25 29 1 32 25 30 1 33 26 31 1 34 26 32 1 35 27 33 1 36 28 34 1 37 28 35 1 38 29 36 1 39 30 37 1 40 31 38 1 41 32 39 1 42 33 34 2 43 35 40 1 44 36 41 1 45 37 41 1 46 38 42 1 47 38 43 1 48 39 44 1 49 39 42 1 50 43 44 1 51 3 45 1 52 4 46 1 53 7 47 1 54 8 48 1 55 9 49 1 56 10 50 1 57 12 51 1 58 13 52 1 59 14 53 1 60 19 54 1 61 19 55 1 62 22 56 1 63 22 57 1 64 29 58 1 65 29 59 1 66 30 60 1 67 30 61 1 68 31 62 1 69 31 63 1 70 32 64 1 71 32 65 1 72 33 66 1 73 35 67 1 74 35 68 1 75 36 69 1 76 36 70 1 77 37 71 1 78 37 72 1 79 38 73 1 80 39 74 1 81 40 75 1 82 40 76 1 83 40 77 1 84 43 78 1 85 43 79 1 86 44 80 1 87 44 81 1 @SUBSTRUCTURE 1 noname 1