@MOLECULE 115947 72 76 1 SMALL USER_CHARGES @ATOM 1 O1 2.6219 2.5408 0.2979 O.2 1 noname -0.2948 2 C1 1.5069 2.6995 -0.2444 C.2 1 noname 0.0154 3 N1 1.3571 3.7010 -1.3493 N.3 1 noname -0.0677 4 C2 0.3547 1.8988 0.2110 C.2 1 noname -0.0086 5 C3 2.3309 4.8186 -1.2024 C.3 1 noname 0.0076 6 C4 0.0109 4.1616 -1.8270 C.3 1 noname 0.0076 7 C5 0.1147 0.6286 -0.3924 C.2 1 noname -0.0069 8 C6 -0.4666 2.4320 1.2475 C.2 1 noname -0.0110 9 C7 1.8644 5.9300 -0.2186 C.3 1 noname -0.0241 10 C8 -0.6623 5.2275 -0.9205 C.3 1 noname -0.0241 11 C9 -1.0193 -0.1104 0.0382 C.2 1 noname -0.0240 12 C10 1.0077 0.1042 -1.4215 C.3 1 noname 0.0087 13 C11 -1.6032 1.6887 1.6698 C.2 1 noname -0.0274 14 C12 0.3201 6.2483 -0.2360 C.3 1 noname 0.0123 15 C13 -1.8888 0.4083 1.0637 C.2 1 noname -0.0147 16 N2 -0.2039 6.5575 1.1351 N.3 1 noname -0.2956 17 C14 -3.0553 -0.3434 1.4700 C.2 1 noname 0.0474 18 C15 0.1490 7.9399 1.6188 C.3 1 noname 0.0222 19 C16 -0.2378 5.4252 2.1358 C.3 1 noname 0.0222 20 N3 -4.1201 0.4254 1.8888 N.2 1 noname -0.2232 21 C17 -3.1981 -1.7743 1.4639 C.2 1 noname 0.0397 22 C18 0.3981 8.0305 3.1559 C.3 1 noname 0.0595 23 C19 0.9363 5.5204 3.1390 C.3 1 noname 0.0595 24 C20 -5.3138 -0.0810 2.3039 C.2 1 noname 0.0453 25 C21 -2.3087 -2.6922 1.1160 C.1 1 noname -0.0102 26 C22 -4.4407 -2.2755 1.8933 C.2 1 noname 0.0368 27 O2 1.0934 6.8595 3.7052 O.3 1 noname -0.3786 28 N4 -5.4382 -1.4411 2.2909 N.2 1 noname -0.2318 29 C23 -1.5238 -3.5544 0.8035 C.1 1 noname -0.0269 30 C24 -4.6633 -3.7183 1.9124 C.3 1 noname 0.0467 31 C25 -0.6476 -4.4940 0.4564 C.2 1 noname -0.0258 32 C26 -4.9845 -4.1660 3.3398 C.3 1 noname -0.0597 33 C27 0.6248 -4.1201 -0.0780 C.2 1 noname 0.0129 34 C28 -0.9470 -5.8877 0.6072 C.2 1 noname -0.0243 35 N5 1.4978 -5.1369 -0.4204 N.2 1 noname -0.2633 36 C29 -0.0311 -6.9196 0.2472 C.2 1 noname -0.0315 37 C30 1.2167 -6.4790 -0.2784 C.2 1 noname 0.0173 38 N6 2.1345 -7.3853 -0.6415 N.3 1 noname -0.1209 39 H1 3.2187 4.3640 -0.7628 H 1 noname 0.0436 40 H2 2.3856 5.2774 -2.1897 H 1 noname 0.0436 41 H3 0.2015 4.6482 -2.7836 H 1 noname 0.0436 42 H4 -0.6232 3.2762 -1.7827 H 1 noname 0.0436 43 H5 -0.2298 3.3908 1.7088 H 1 noname 0.0631 44 H6 2.0741 5.5374 0.7764 H 1 noname 0.0296 45 H7 2.3576 6.8399 -0.5606 H 1 noname 0.0296 46 H8 -1.2859 5.8201 -1.5898 H 1 noname 0.0296 47 H9 -1.1185 4.6642 -0.1065 H 1 noname 0.0296 48 H10 -1.2229 -1.0784 -0.4197 H 1 noname 0.0632 49 H11 1.8546 -0.3932 -0.9486 H 1 noname 0.0280 50 H12 0.4670 -0.6104 -2.0420 H 1 noname 0.0280 51 H13 1.3684 0.9245 -2.0420 H 1 noname 0.0280 52 H14 -2.2479 2.0955 2.4489 H 1 noname 0.0629 53 H15 0.2868 7.1478 -0.8508 H 1 noname 0.0468 54 H16 1.0982 8.1759 1.1377 H 1 noname 0.0454 55 H17 -0.7324 8.5471 1.4124 H 1 noname 0.0454 56 H18 -1.1541 5.5611 2.7102 H 1 noname 0.0454 57 H19 -0.0860 4.5124 1.5597 H 1 noname 0.0454 58 H20 1.0828 8.8625 3.3203 H 1 noname 0.0579 59 H21 -0.5791 8.0251 3.6389 H 1 noname 0.0579 60 H22 0.6852 4.8836 3.9873 H 1 noname 0.0579 61 H23 1.8531 5.3429 2.5769 H 1 noname 0.0579 62 H24 -6.1267 0.5681 2.6294 H 1 noname 0.1061 63 H25 -5.5515 -3.8927 1.3051 H 1 noname 0.0329 64 H26 -3.7130 -4.1720 1.6311 H 1 noname 0.0329 65 H27 -4.9948 -5.2550 3.3855 H 1 noname 0.0234 66 H28 -4.2255 -3.7809 4.0208 H 1 noname 0.0234 67 H29 -5.9620 -3.7809 3.6301 H 1 noname 0.0234 68 H30 0.9231 -3.0816 -0.2214 H 1 noname 0.0853 69 H31 -1.9160 -6.1761 1.0144 H 1 noname 0.0637 70 H32 -0.2694 -7.9766 0.3661 H 1 noname 0.0656 71 H33 1.8658 -8.3492 -0.7783 H 1 noname 0.1257 72 H34 3.0950 -7.1045 -0.7783 H 1 noname 0.1257 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 2 7 4 8 1 8 5 9 1 9 6 10 1 10 7 11 1 11 7 12 1 12 8 13 2 13 9 14 1 14 10 14 1 15 11 15 2 16 13 15 1 17 14 16 1 18 15 17 1 19 16 18 1 20 16 19 1 21 17 20 2 22 17 21 1 23 18 22 1 24 19 23 1 25 20 24 1 26 21 25 1 27 21 26 2 28 22 27 1 29 23 27 1 30 24 28 2 31 25 29 3 32 26 30 1 33 26 28 1 34 29 31 1 35 30 32 1 36 31 33 2 37 31 34 1 38 33 35 1 39 34 36 2 40 35 37 2 41 36 37 1 42 37 38 1 43 5 39 1 44 5 40 1 45 6 41 1 46 6 42 1 47 8 43 1 48 9 44 1 49 9 45 1 50 10 46 1 51 10 47 1 52 11 48 1 53 12 49 1 54 12 50 1 55 12 51 1 56 13 52 1 57 14 53 1 58 18 54 1 59 18 55 1 60 19 56 1 61 19 57 1 62 22 58 1 63 22 59 1 64 23 60 1 65 23 61 1 66 24 62 1 67 30 63 1 68 30 64 1 69 32 65 1 70 32 66 1 71 32 67 1 72 33 68 1 73 34 69 1 74 36 70 1 75 38 71 1 76 38 72 1 @SUBSTRUCTURE 1 noname 1