@MOLECULE 50315093 84 89 1 SMALL USER_CHARGES @ATOM 1 O1 -0.8386 6.4056 0.7868 O.2 1 noname -0.2544 2 C1 -0.4305 6.3698 1.9678 C.2 1 noname 0.1202 3 N1 -0.5342 5.1781 2.7250 N.3 1 noname -0.1234 4 N2 0.1384 7.5163 2.5607 N.3 1 noname -0.1232 5 C2 -0.5834 3.9894 2.0705 C.2 1 noname -0.0027 6 C3 0.6226 8.5413 1.8187 C.2 1 noname -0.0049 7 C4 0.4175 3.6093 1.1053 C.2 1 noname -0.0217 8 C5 -1.7209 3.1857 2.3795 C.2 1 noname -0.0217 9 C6 0.2793 9.8302 2.3142 C.2 1 noname -0.0197 10 C7 1.4359 8.3164 0.6476 C.2 1 noname -0.0197 11 C8 0.2532 2.3880 0.4063 C.2 1 noname -0.0112 12 C9 -1.8734 1.9685 1.6759 C.2 1 noname -0.0112 13 C10 0.8021 10.9667 1.6440 C.2 1 noname -0.0094 14 C11 1.9798 9.4352 -0.0173 C.2 1 noname -0.0094 15 C12 -0.8861 1.5751 0.6964 C.2 1 noname -0.0179 16 C13 1.6829 10.7265 0.5237 C.2 1 noname -0.0108 17 C14 -1.0281 0.3261 0.0278 C.2 1 noname 0.0824 18 C15 2.4910 11.7478 -0.1276 C.2 1 noname 0.0145 19 N3 -2.0500 -0.4753 0.3867 N.2 1 noname -0.2153 20 N4 -0.1990 -0.1394 -0.9530 N.2 1 noname -0.2366 21 O2 2.7684 11.6847 -1.3448 O.2 1 noname -0.2950 22 N5 2.9699 12.8666 0.7209 N.3 1 noname -0.0662 23 C16 -2.2941 -1.6863 -0.1532 C.2 1 noname 0.0994 24 C17 -0.3818 -1.3642 -1.5166 C.2 1 noname 0.0719 25 C18 3.4944 14.0000 -0.0796 C.3 1 noname 0.0189 26 C19 3.4778 12.7846 2.1429 C.3 1 noname 0.0189 27 N6 -1.4239 -2.1375 -1.0916 N.2 1 noname -0.2231 28 N7 -3.4045 -2.3518 0.2700 N.3 1 noname -0.0525 29 C20 0.5357 -1.7797 -2.5968 C.3 1 noname 0.0868 30 C21 2.6711 15.1423 0.5377 C.3 1 noname 0.0113 31 C22 2.7470 13.9216 2.8776 C.3 1 noname 0.0113 32 C23 -3.2405 -3.7023 0.7849 C.3 1 noname 0.0380 33 C24 -4.6561 -1.6037 0.3846 C.3 1 noname 0.0299 34 C25 1.8640 -2.3493 -1.9922 C.3 1 noname -0.0195 35 C26 -0.1865 -2.6133 -3.7105 C.3 1 noname -0.0195 36 N8 2.5967 15.1660 2.0403 N.3 1 noname -0.3037 37 C27 -4.0568 -3.8957 2.1047 C.3 1 noname 0.0625 38 C28 -3.6110 -4.7843 -0.2424 C.3 1 noname -0.0468 39 C29 -5.2191 -1.7487 1.8331 C.3 1 noname 0.0600 40 C30 2.3881 -3.6041 -2.7454 C.3 1 noname 0.0474 41 C31 0.0210 -4.1419 -3.5000 C.3 1 noname 0.0474 42 C32 1.3984 15.8922 2.4575 C.3 1 noname -0.0132 43 O3 -4.4002 -2.6037 2.6849 O.3 1 noname -0.3783 44 O4 1.3460 -4.5786 -3.0534 O.3 1 noname -0.3812 45 H1 -0.5732 5.1761 3.7342 H 1 noname 0.1385 46 H2 0.2020 7.6077 3.5646 H 1 noname 0.1385 47 H3 1.2864 4.2368 0.9069 H 1 noname 0.0639 48 H4 -2.4502 3.4920 3.1294 H 1 noname 0.0639 49 H5 -0.3672 9.9440 3.1843 H 1 noname 0.0639 50 H6 1.6369 7.3139 0.2699 H 1 noname 0.0639 51 H7 0.9873 2.0804 -0.3384 H 1 noname 0.0630 52 H8 -2.7402 1.3418 1.8857 H 1 noname 0.0630 53 H9 0.5405 11.9725 1.9729 H 1 noname 0.0631 54 H10 2.5989 9.3083 -0.9053 H 1 noname 0.0631 55 H11 4.5469 14.1382 0.1681 H 1 noname 0.0449 56 H12 3.1929 13.8569 -1.1173 H 1 noname 0.0449 57 H13 3.1363 11.8373 2.5603 H 1 noname 0.0449 58 H14 4.5417 13.0209 2.1265 H 1 noname 0.0449 59 H15 0.8227 -0.8695 -3.1233 H 1 noname 0.0386 60 H16 3.1908 16.0617 0.2680 H 1 noname 0.0443 61 H17 1.6448 14.9797 0.2084 H 1 noname 0.0443 62 H18 1.7328 13.5670 3.0610 H 1 noname 0.0443 63 H19 3.3845 14.2063 3.7146 H 1 noname 0.0443 64 H20 -2.1666 -3.7619 0.9618 H 1 noname 0.0493 65 H21 -4.3883 -0.5580 0.2328 H 1 noname 0.0459 66 H22 -5.3536 -2.0919 -0.2960 H 1 noname 0.0459 67 H23 2.6193 -1.5771 -2.1387 H 1 noname 0.0297 68 H24 1.6184 -2.6873 -0.9855 H 1 noname 0.0297 69 H25 -1.2543 -2.4311 -3.5899 H 1 noname 0.0297 70 H26 0.3060 -2.3654 -4.6508 H 1 noname 0.0297 71 H27 -5.0096 -4.3558 1.8426 H 1 noname 0.0582 72 H28 -3.4029 -4.3740 2.8338 H 1 noname 0.0582 73 H29 -3.9210 -5.6897 0.2793 H 1 noname 0.0247 74 H30 -4.4293 -4.4269 -0.8674 H 1 noname 0.0247 75 H31 -2.7453 -5.0034 -0.8674 H 1 noname 0.0247 76 H32 -5.1687 -0.7647 2.2992 H 1 noname 0.0580 77 H33 -6.1747 -2.2677 1.7577 H 1 noname 0.0580 78 H34 2.7469 -3.2669 -3.7178 H 1 noname 0.0566 79 H35 3.0625 -4.1261 -2.0666 H 1 noname 0.0566 80 H36 -0.6389 -4.4318 -2.6823 H 1 noname 0.0566 81 H37 -0.0900 -4.6050 -4.4804 H 1 noname 0.0566 82 H38 1.3514 15.9207 3.5461 H 1 noname 0.0394 83 H39 1.4365 16.9098 2.0687 H 1 noname 0.0394 84 H40 0.5139 15.3877 2.0687 H 1 noname 0.0394 @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 2 21 17 20 1 22 18 21 2 23 18 22 1 24 19 23 1 25 20 24 2 26 22 25 1 27 22 26 1 28 23 27 2 29 23 28 1 30 24 29 1 31 24 27 1 32 25 30 1 33 26 31 1 34 32 28 1 35 28 33 1 36 29 34 1 37 29 35 1 38 30 36 1 39 31 36 1 40 32 37 1 41 32 38 1 42 33 39 1 43 34 40 1 44 35 41 1 45 36 42 1 46 37 43 1 47 39 43 1 48 40 44 1 49 41 44 1 50 3 45 1 51 4 46 1 52 7 47 1 53 8 48 1 54 9 49 1 55 10 50 1 56 11 51 1 57 12 52 1 58 13 53 1 59 14 54 1 60 25 55 1 61 25 56 1 62 26 57 1 63 26 58 1 64 29 59 1 65 30 60 1 66 30 61 1 67 31 62 1 68 31 63 1 69 32 64 1 70 33 65 1 71 33 66 1 72 34 67 1 73 34 68 1 74 35 69 1 75 35 70 1 76 37 71 1 77 37 72 1 78 38 73 1 79 38 74 1 80 38 75 1 81 39 76 1 82 39 77 1 83 40 78 1 84 40 79 1 85 41 80 1 86 41 81 1 87 42 82 1 88 42 83 1 89 42 84 1 @SUBSTRUCTURE 1 noname 1