@MOLECULE 72941909 77 80 1 SMALL USER_CHARGES @ATOM 1 O1 8.1784 4.8074 2.0225 O.3 1 noname -0.2120 2 O2 9.4809 3.7226 0.5395 O.2 1 noname -0.2611 3 N1 0.9597 -7.9556 -4.2041 N.3 1 noname -0.1350 4 N2 -4.1710 -2.1665 -2.5409 N.3 1 noname -0.1342 5 N3 3.4457 -2.4514 -2.0953 N.3 1 noname -0.0463 6 N4 2.0222 -0.8452 -1.6338 N.2 1 noname -0.2205 7 C1 0.1295 -8.6078 -3.2696 C.3 1 noname 0.0084 8 C2 2.2131 -2.9212 -2.3484 C.2 1 noname -0.0727 9 C3 -4.5118 -2.4353 -3.8824 C.3 1 noname 0.0084 10 C4 1.3114 -1.9038 -2.0561 C.2 1 noname 0.0334 11 C5 1.8969 -4.1912 -2.8165 C.2 1 noname -0.0632 12 C6 1.2645 -6.7313 -3.7528 C.2 1 noname -0.0293 13 C7 -0.0716 -1.9700 -2.1784 C.2 1 noname -0.0596 14 C8 -2.8377 -2.1026 -2.4230 C.2 1 noname -0.0199 15 C9 3.3195 -1.1878 -1.6611 C.2 1 noname -0.0312 16 C10 2.7110 -5.2719 -2.4980 C.2 1 noname -0.0426 17 C11 0.7667 -4.3805 -3.6032 C.2 1 noname -0.0426 18 C12 2.3948 -6.5420 -2.9662 C.2 1 noname -0.0600 19 C13 0.4505 -5.6505 -4.0713 C.2 1 noname -0.0600 20 C14 -0.7997 -0.8217 -2.4670 C.2 1 noname -0.0318 21 C15 -0.7266 -3.1847 -2.0121 C.2 1 noname -0.0318 22 C16 -2.1827 -0.8879 -2.5893 C.2 1 noname -0.0577 23 C17 -2.1097 -3.2510 -2.1344 C.2 1 noname -0.0577 24 C18 -0.2185 -10.0057 -3.7849 C.3 1 noname -0.0494 25 C19 -1.1558 -7.8001 -3.0783 C.3 1 noname -0.0494 26 C20 -6.0341 -2.5083 -4.0171 C.3 1 noname -0.0494 27 C21 -3.8977 -3.7708 -4.3069 C.3 1 noname -0.0494 28 C22 2.1442 -8.6999 -4.3804 C.3 1 noname -0.0082 29 C23 -4.7369 -0.9358 -2.1497 C.3 1 noname -0.0082 30 C24 4.3735 -0.3589 -1.2949 C.2 1 noname -0.0219 31 C25 4.1199 0.9363 -0.8587 C.2 1 noname -0.0279 32 C26 5.6811 -0.8252 -1.3648 C.2 1 noname -0.0279 33 C27 5.1739 1.7652 -0.4924 C.2 1 noname -0.0392 34 C28 6.7350 0.0037 -0.9985 C.2 1 noname -0.0392 35 C29 6.4815 1.2989 -0.5624 C.2 1 noname -0.0358 36 C30 7.5127 2.1099 -0.2040 C.2 1 noname -0.0081 37 C31 7.3313 3.0461 0.7231 C.2 1 noname 0.0597 38 C32 8.3625 3.8571 1.0814 C.2 1 noname 0.0945 39 C33 8.9344 6.0084 1.9761 C.3 1 noname 0.0456 40 H1 0.6513 -8.6915 -2.3162 H 1 noname 0.0465 41 H2 -4.1283 -1.6397 -4.5212 H 1 noname 0.0465 42 H3 4.2775 -2.9379 -2.2064 H 1 noname 0.1544 43 H4 3.5403 -5.1330 -1.9208 H 1 noname 0.0630 44 H5 0.1693 -3.5875 -3.8369 H 1 noname 0.0630 45 H6 2.9921 -7.3350 -2.7325 H 1 noname 0.0639 46 H7 -0.3789 -5.7894 -4.6486 H 1 noname 0.0639 47 H8 -0.3190 0.0697 -2.5890 H 1 noname 0.0630 48 H9 -0.1924 -4.0274 -1.8003 H 1 noname 0.0630 49 H10 -2.7169 -0.0452 -2.8011 H 1 noname 0.0639 50 H11 -2.5903 -4.1423 -2.0124 H 1 noname 0.0639 51 H12 -0.8604 -10.5099 -3.0624 H 1 noname 0.0246 52 H13 -0.7403 -9.9221 -4.7382 H 1 noname 0.0246 53 H14 0.6971 -10.5811 -3.9211 H 1 noname 0.0246 54 H15 -1.7976 -8.3043 -2.3558 H 1 noname 0.0246 55 H16 -1.6776 -7.7165 -4.0316 H 1 noname 0.0246 56 H17 -0.9079 -6.8042 -2.7112 H 1 noname 0.0246 57 H18 -4.1612 -3.9786 -5.3440 H 1 noname 0.0246 58 H19 -4.2812 -4.5664 -3.6682 H 1 noname 0.0246 59 H20 -2.8132 -3.7188 -4.2110 H 1 noname 0.0246 60 H21 -6.2976 -2.7161 -5.0541 H 1 noname 0.0246 61 H22 -6.4716 -1.5568 -3.7146 H 1 noname 0.0246 62 H23 -6.4176 -3.3039 -3.3783 H 1 noname 0.0246 63 H24 2.7860 -8.1957 -5.1029 H 1 noname 0.0398 64 H25 1.8963 -9.6958 -4.7475 H 1 noname 0.0398 65 H26 2.6660 -8.7836 -3.4271 H 1 noname 0.0398 66 H27 -4.4734 -0.7280 -1.1127 H 1 noname 0.0398 67 H28 -5.8214 -0.9877 -2.2456 H 1 noname 0.0398 68 H29 -4.3534 -0.1401 -2.7885 H 1 noname 0.0398 69 H30 3.1604 1.2785 -0.8074 H 1 noname 0.0630 70 H31 5.8671 -1.7756 -1.6848 H 1 noname 0.0630 71 H32 4.9878 2.7156 -0.1724 H 1 noname 0.0629 72 H33 7.6946 -0.3385 -1.0498 H 1 noname 0.0629 73 H34 8.3984 2.0034 -0.6333 H 1 noname 0.0631 74 H35 6.4456 3.1526 1.1523 H 1 noname 0.0686 75 H36 8.6501 6.6492 2.8108 H 1 noname 0.0536 76 H37 8.7372 6.5259 1.0373 H 1 noname 0.0536 77 H38 9.9963 5.7722 2.0447 H 1 noname 0.0536 @BOND 1 1 38 1 2 1 39 1 3 2 38 2 4 3 7 1 5 3 12 1 6 3 28 1 7 4 9 1 8 4 14 1 9 4 29 1 10 5 8 1 11 5 15 1 12 5 42 1 13 6 10 1 14 6 15 2 15 7 24 1 16 7 25 1 17 7 40 1 18 8 10 2 19 8 11 1 20 9 26 1 21 9 27 1 22 9 41 1 23 10 13 1 24 11 16 2 25 11 17 1 26 12 18 2 27 12 19 1 28 13 20 2 29 13 21 1 30 14 22 2 31 14 23 1 32 15 30 1 33 16 18 1 34 16 43 1 35 17 19 2 36 17 44 1 37 18 45 1 38 19 46 1 39 20 22 1 40 20 47 1 41 21 23 2 42 21 48 1 43 22 49 1 44 23 50 1 45 24 51 1 46 24 52 1 47 24 53 1 48 25 54 1 49 25 55 1 50 25 56 1 51 26 60 1 52 26 61 1 53 26 62 1 54 27 57 1 55 27 58 1 56 27 59 1 57 28 63 1 58 28 64 1 59 28 65 1 60 29 66 1 61 29 67 1 62 29 68 1 63 30 31 2 64 30 32 1 65 31 33 1 66 31 69 1 67 32 34 2 68 32 70 1 69 33 35 2 70 33 71 1 71 34 35 1 72 34 72 1 73 35 36 1 74 36 37 2 75 36 73 1 76 37 38 1 77 37 74 1 78 39 75 1 79 39 76 1 80 39 77 1 @SUBSTRUCTURE 1 noname 1