@MOLECULE 50315060 82 88 1 SMALL USER_CHARGES @ATOM 1 S1 2.3549 6.4825 2.7851 S.3 1 noname -0.1592 2 C1 2.0372 7.5255 1.3026 C.3 1 noname 0.0066 3 C2 3.7328 5.3095 2.4312 C.3 1 noname 0.0066 4 C3 2.1886 6.6930 0.0086 C.3 1 noname 0.0151 5 C4 4.1016 5.2986 0.9330 C.3 1 noname 0.0151 6 N1 2.9424 5.4577 0.1002 N.3 1 noname -0.0558 7 C5 2.5948 4.4270 -0.7083 C.2 1 noname 0.0970 8 N2 2.2739 3.1846 -0.2443 N.2 1 noname -0.2293 9 N3 2.5651 4.6575 -2.0335 N.2 1 noname -0.2424 10 C6 1.9557 2.1944 -1.1253 C.2 1 noname 0.0972 11 C7 2.2535 3.6938 -2.9364 C.2 1 noname 0.0803 12 N4 1.9812 2.4630 -2.4435 N.2 1 noname -0.2423 13 N5 1.4627 0.9803 -0.7616 N.3 1 noname -0.0496 14 C8 2.1392 3.9886 -4.3141 C.2 1 noname -0.0178 15 C9 0.3413 0.8462 0.1133 C.3 1 noname 0.0412 16 C10 1.7456 -0.2665 -1.4171 C.3 1 noname 0.0412 17 C11 1.7068 2.9463 -5.2049 C.2 1 noname -0.0110 18 C12 2.3924 5.3288 -4.7571 C.2 1 noname -0.0110 19 C13 0.7973 -0.0541 1.3178 C.3 1 noname 0.0628 20 C14 -0.6187 0.1236 -0.8655 C.3 1 noname -0.0332 21 C15 2.3058 -1.2463 -0.3218 C.3 1 noname 0.0628 22 C16 0.3097 -0.6256 -1.8687 C.3 1 noname -0.0332 23 C17 1.5269 3.2671 -6.5572 C.2 1 noname -0.0216 24 C18 2.2304 5.6551 -6.1324 C.2 1 noname -0.0216 25 O1 1.3929 -1.3091 0.8317 O.3 1 noname -0.3780 26 C19 1.8205 4.6093 -7.0144 C.2 1 noname -0.0025 27 N6 1.7994 4.9111 -8.3344 N.3 1 noname -0.1234 28 C20 2.4851 4.0514 -9.2162 C.2 1 noname 0.1197 29 O2 3.3783 3.2819 -8.8007 O.2 1 noname -0.2544 30 N7 2.1295 4.0860 -10.5945 N.3 1 noname -0.1327 31 C21 2.4550 3.1113 -11.5083 C.2 1 noname -0.0525 32 C22 2.2156 3.4819 -12.8760 C.2 1 noname -0.0357 33 C23 2.9330 1.7948 -11.1226 C.2 1 noname -0.0357 34 C24 2.4841 2.4960 -13.8869 C.2 1 noname -0.0584 35 C25 3.1822 0.8272 -12.1385 C.2 1 noname -0.0584 36 C26 2.9700 1.1763 -13.5380 C.2 1 noname -0.0308 37 N8 3.2389 0.2241 -14.5301 N.3 1 noname -0.1341 38 C27 2.5725 -1.0803 -14.5929 C.3 1 noname 0.0159 39 C28 4.1845 0.5342 -15.6077 C.3 1 noname 0.0159 40 C29 2.0504 -1.4433 -16.0234 C.3 1 noname 0.0112 41 C30 3.3869 0.5454 -16.9628 C.3 1 noname 0.0112 42 N9 2.1219 -0.2681 -16.9639 N.3 1 noname -0.3037 43 C31 1.8310 -0.7149 -18.3252 C.3 1 noname -0.0132 44 H1 0.9897 7.8265 1.2876 H 1 noname 0.0393 45 H2 2.8215 8.2770 1.2120 H 1 noname 0.0393 46 H3 4.6457 5.6697 2.9055 H 1 noname 0.0393 47 H4 3.3934 4.2887 2.6073 H 1 noname 0.0393 48 H5 1.1860 6.3651 -0.2659 H 1 noname 0.0444 49 H6 2.7713 7.3016 -0.6829 H 1 noname 0.0444 50 H7 4.7121 6.1802 0.7377 H 1 noname 0.0444 51 H8 4.4853 4.3064 0.6954 H 1 noname 0.0444 52 H9 -0.0461 1.7800 0.5207 H 1 noname 0.0496 53 H10 2.4701 -0.2090 -2.2295 H 1 noname 0.0496 54 H11 1.5184 1.9294 -4.8607 H 1 noname 0.0630 55 H12 2.7070 6.0970 -4.0507 H 1 noname 0.0630 56 H13 1.6038 0.4672 1.8336 H 1 noname 0.0583 57 H14 -0.0968 -0.3521 1.8652 H 1 noname 0.0583 58 H15 -1.1669 -0.6266 -0.2957 H 1 noname 0.0284 59 H16 -1.1602 0.8891 -1.4212 H 1 noname 0.0284 60 H17 2.3061 -2.2509 -0.7448 H 1 noname 0.0583 61 H18 3.2304 -0.8175 0.0647 H 1 noname 0.0583 62 H19 0.1550 -0.1914 -2.8565 H 1 noname 0.0284 63 H20 0.1727 -1.6962 -1.7165 H 1 noname 0.0284 64 H21 1.1680 2.4930 -7.2355 H 1 noname 0.0639 65 H22 2.4131 6.6663 -6.4960 H 1 noname 0.0639 66 H23 1.2997 5.7323 -8.6443 H 1 noname 0.1385 67 H24 1.6016 4.8683 -10.9544 H 1 noname 0.1385 68 H25 1.8445 4.4731 -13.1367 H 1 noname 0.0639 69 H26 3.1035 1.5347 -10.0779 H 1 noname 0.0639 70 H27 2.3168 2.7527 -14.9330 H 1 noname 0.0639 71 H28 3.5298 -0.1646 -11.8495 H 1 noname 0.0639 72 H29 3.3513 -1.8006 -14.3424 H 1 noname 0.0448 73 H30 1.6994 -0.9756 -13.9488 H 1 noname 0.0448 74 H31 4.5397 1.5460 -15.4123 H 1 noname 0.0448 75 H32 4.8907 -0.2957 -15.6342 H 1 noname 0.0448 76 H33 2.7348 -2.1866 -16.4321 H 1 noname 0.0443 77 H34 0.9898 -1.6747 -15.9251 H 1 noname 0.0443 78 H35 3.0554 1.5722 -17.1172 H 1 noname 0.0443 79 H36 4.0267 0.0624 -17.7014 H 1 noname 0.0443 80 H37 1.8243 -1.8045 -18.3563 H 1 noname 0.0394 81 H38 0.8555 -0.3368 -18.6311 H 1 noname 0.0394 82 H39 2.5962 -0.3368 -19.0030 H 1 noname 0.0394 @BOND 1 1 2 1 2 1 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 5 6 1 7 6 7 1 8 7 8 2 9 7 9 1 10 8 10 1 11 9 11 2 12 10 12 2 13 10 13 1 14 11 14 1 15 11 12 1 16 13 15 1 17 13 16 1 18 14 17 2 19 14 18 1 20 15 19 1 21 15 20 1 22 16 21 1 23 16 22 1 24 17 23 1 25 18 24 2 26 19 25 1 27 20 22 1 28 21 25 1 29 23 26 2 30 24 26 1 31 26 27 1 32 27 28 1 33 28 29 2 34 28 30 1 35 30 31 1 36 31 32 2 37 31 33 1 38 32 34 1 39 33 35 2 40 34 36 2 41 35 36 1 42 36 37 1 43 37 38 1 44 37 39 1 45 38 40 1 46 39 41 1 47 40 42 1 48 41 42 1 49 42 43 1 50 2 44 1 51 2 45 1 52 3 46 1 53 3 47 1 54 4 48 1 55 4 49 1 56 5 50 1 57 5 51 1 58 15 52 1 59 16 53 1 60 17 54 1 61 18 55 1 62 19 56 1 63 19 57 1 64 20 58 1 65 20 59 1 66 21 60 1 67 21 61 1 68 22 62 1 69 22 63 1 70 23 64 1 71 24 65 1 72 27 66 1 73 30 67 1 74 32 68 1 75 33 69 1 76 34 70 1 77 35 71 1 78 38 72 1 79 38 73 1 80 39 74 1 81 39 75 1 82 40 76 1 83 40 77 1 84 41 78 1 85 41 79 1 86 43 80 1 87 43 81 1 88 43 82 1 @SUBSTRUCTURE 1 noname 1