@MOLECULE 174508 76 81 1 SMALL USER_CHARGES @ATOM 1 S1 6.6108 7.5614 -2.0768 S.3 1 noname -0.2210 2 C1 5.9046 6.6538 -0.7549 C.2 1 noname 0.0205 3 C2 7.0877 9.0196 -1.2289 C.2 1 noname 0.0108 4 C3 5.8849 7.5600 0.3214 C.2 1 noname -0.0203 5 C4 5.8988 5.2052 -0.7231 C.3 1 noname 0.0303 6 C5 6.5404 8.7693 0.0512 C.2 1 noname -0.0261 7 N1 5.1493 4.6825 0.4080 N.3 1 noname -0.3076 8 C6 5.3139 3.2322 0.4799 C.3 1 noname 0.0235 9 C7 4.5272 2.7176 1.6101 C.2 1 noname -0.0099 10 C8 5.1146 2.6040 2.9049 C.2 1 noname 0.0182 11 C9 3.1734 2.3257 1.4153 C.2 1 noname -0.0145 12 O1 6.3979 2.9883 3.0722 O.3 1 noname -0.2743 13 C10 4.3977 2.1003 4.0280 C.2 1 noname -0.0197 14 C11 2.4079 1.8213 2.5199 C.2 1 noname -0.0390 15 C12 6.4381 4.3630 3.4255 C.3 1 noname 0.0423 16 C13 3.0504 1.7126 3.8049 C.2 1 noname -0.0223 17 C14 1.0347 1.4808 2.2984 C.2 1 noname 0.0301 18 N2 0.6274 1.0750 1.0420 N.2 1 noname -0.2041 19 C15 0.0655 1.6092 3.3329 C.2 1 noname -0.0099 20 C16 -0.6647 0.7906 0.7102 C.2 1 noname 0.0514 21 C17 -1.2738 1.3137 3.0508 C.2 1 noname -0.0134 22 N3 -1.0433 0.4610 -0.5623 N.2 1 noname -0.2300 23 C18 -1.6312 0.8959 1.7486 C.2 1 noname -0.0114 24 C19 -2.3495 0.1903 -0.8818 C.2 1 noname 0.0954 25 C20 -2.9554 0.6061 1.3788 C.2 1 noname 0.0567 26 N4 -3.2478 0.2628 0.1160 N.2 1 noname -0.2366 27 N5 -2.8743 -0.1065 -2.1183 N.3 1 noname -0.0528 28 N6 -4.0333 0.7490 2.1577 N.3 1 noname -0.0852 29 C21 -2.4698 0.6762 -3.2734 C.3 1 noname 0.0380 30 C22 -3.9645 -1.0786 -2.2134 C.3 1 noname 0.0299 31 C23 -4.4739 -0.3517 2.9863 C.3 1 noname 0.0365 32 C24 -4.7687 1.9707 1.9377 C.3 1 noname 0.0284 33 C25 -3.6946 1.1174 -4.1411 C.3 1 noname 0.0625 34 C26 -1.5044 -0.0933 -4.1895 C.3 1 noname -0.0468 35 C27 -5.2206 -0.4179 -2.8574 C.3 1 noname 0.0600 36 C28 -6.0297 -0.3737 3.1067 C.3 1 noname 0.0625 37 C29 -3.8516 -0.2527 4.3868 C.3 1 noname -0.0469 38 C30 -6.1668 1.5329 1.4256 C.3 1 noname 0.0599 39 O2 -4.9897 0.8623 -3.5202 O.3 1 noname -0.3783 40 O3 -6.7442 0.3428 2.0506 O.3 1 noname -0.3783 41 H1 7.6354 9.9332 -1.4601 H 1 noname 0.0739 42 H2 5.4059 7.3451 1.2766 H 1 noname 0.0634 43 H3 5.3642 4.8850 -1.6174 H 1 noname 0.0487 44 H4 6.9344 4.9018 -0.5692 H 1 noname 0.0487 45 H5 6.6248 9.5176 0.8393 H 1 noname 0.0631 46 H6 4.5994 5.2405 1.0453 H 1 noname 0.1229 47 H7 4.8739 2.8202 -0.4283 H 1 noname 0.0479 48 H8 6.3627 3.0455 0.7106 H 1 noname 0.0479 49 H9 2.7254 2.4114 0.4253 H 1 noname 0.0634 50 H10 4.8585 2.0155 5.0122 H 1 noname 0.0650 51 H11 6.4409 4.4592 4.5112 H 1 noname 0.0535 52 H12 7.3418 4.8165 3.0182 H 1 noname 0.0535 53 H13 5.5626 4.8686 3.0182 H 1 noname 0.0535 54 H14 2.4888 1.3169 4.6512 H 1 noname 0.0630 55 H15 0.3472 1.9319 4.3352 H 1 noname 0.0645 56 H16 -2.0269 1.4075 3.8332 H 1 noname 0.0632 57 H17 -1.9668 1.5178 -2.7971 H 1 noname 0.0493 58 H18 -3.6085 -1.8497 -2.8967 H 1 noname 0.0459 59 H19 -4.2160 -1.3360 -1.1845 H 1 noname 0.0459 60 H20 -4.1040 -1.2356 2.4668 H 1 noname 0.0492 61 H21 -4.8853 2.4400 2.9146 H 1 noname 0.0459 62 H22 -4.2530 2.5004 1.1367 H 1 noname 0.0459 63 H23 -3.6476 2.2025 -4.2335 H 1 noname 0.0582 64 H24 -3.6952 0.4938 -5.0350 H 1 noname 0.0582 65 H25 -0.7974 -0.6570 -3.5808 H 1 noname 0.0247 66 H26 -2.0705 -0.7803 -4.8187 H 1 noname 0.0247 67 H27 -0.9609 0.6116 -4.8187 H 1 noname 0.0247 68 H28 -5.5459 -1.0788 -3.6607 H 1 noname 0.0580 69 H29 -5.9014 -0.1761 -2.0411 H 1 noname 0.0580 70 H30 -6.3408 -1.4113 2.9851 H 1 noname 0.0582 71 H31 -6.2833 0.1681 4.0178 H 1 noname 0.0582 72 H32 -3.6774 -1.2548 4.7787 H 1 noname 0.0247 73 H33 -2.9045 0.2835 4.3265 H 1 noname 0.0247 74 H34 -4.5311 0.2835 5.0493 H 1 noname 0.0247 75 H35 -6.8577 2.3332 1.6908 H 1 noname 0.0580 76 H36 -6.0381 1.2478 0.3814 H 1 noname 0.0580 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 3 6 2 6 4 6 1 7 5 7 1 8 7 8 1 9 8 9 1 10 9 10 2 11 9 11 1 12 10 12 1 13 10 13 1 14 11 14 2 15 12 15 1 16 13 16 2 17 14 17 1 18 14 16 1 19 17 18 2 20 17 19 1 21 18 20 1 22 19 21 2 23 20 22 2 24 20 23 1 25 21 23 1 26 22 24 1 27 23 25 2 28 24 26 2 29 24 27 1 30 25 28 1 31 25 26 1 32 29 27 1 33 27 30 1 34 31 28 1 35 28 32 1 36 29 33 1 37 29 34 1 38 30 35 1 39 31 36 1 40 31 37 1 41 32 38 1 42 33 39 1 43 35 39 1 44 36 40 1 45 38 40 1 46 3 41 1 47 4 42 1 48 5 43 1 49 5 44 1 50 6 45 1 51 7 46 1 52 8 47 1 53 8 48 1 54 11 49 1 55 13 50 1 56 15 51 1 57 15 52 1 58 15 53 1 59 16 54 1 60 19 55 1 61 21 56 1 62 29 57 1 63 30 58 1 64 30 59 1 65 31 60 1 66 32 61 1 67 32 62 1 68 33 63 1 69 33 64 1 70 34 65 1 71 34 66 1 72 34 67 1 73 35 68 1 74 35 69 1 75 36 70 1 76 36 71 1 77 37 72 1 78 37 73 1 79 37 74 1 80 38 75 1 81 38 76 1 @SUBSTRUCTURE 1 noname 1