@MOLECULE 50305650 40 44 1 SMALL USER_CHARGES @ATOM 1 O1 2.1450 -2.9053 -1.2286 O.3 1 noname -0.3786 2 C1 2.0956 -1.9595 -0.1125 C.3 1 noname 0.0599 3 C2 1.0754 -2.9841 -2.2239 C.3 1 noname 0.0599 4 C3 0.6604 -1.5653 0.3771 C.3 1 noname 0.0282 5 C4 -0.2292 -2.2055 -1.8859 C.3 1 noname 0.0282 6 N1 -0.3764 -2.1483 -0.4512 N.3 1 noname -0.0867 7 C5 -1.4856 -2.7461 0.0704 C.2 1 noname 0.0456 8 N2 -1.5270 -4.1038 0.1098 N.2 1 noname -0.2361 9 C6 -2.6606 -2.0670 0.4611 C.2 1 noname 0.0260 10 C7 -2.6279 -4.8278 0.4637 C.2 1 noname 0.0473 11 N3 -2.9918 -0.7671 0.5425 N.3 1 noname -0.0198 12 C8 -3.7799 -2.8092 0.8147 C.2 1 noname 0.0918 13 N4 -3.7637 -4.1550 0.8053 N.2 1 noname -0.2176 14 C9 -2.6070 -6.2380 0.4725 C.2 1 noname -0.0081 15 C10 -4.2815 -0.7234 0.9481 C.2 1 noname -0.0287 16 N5 -4.7706 -1.9702 1.1170 N.2 1 noname -0.1918 17 C11 -3.7933 -6.9602 0.8470 C.2 1 noname -0.0060 18 C12 -1.3931 -6.9283 0.1084 C.2 1 noname -0.0151 19 C13 -3.7113 -8.3676 0.8405 C.2 1 noname -0.0784 20 C14 -1.3322 -8.3506 0.1086 C.2 1 noname -0.0288 21 N6 -4.6341 -9.2859 1.1366 N.3 1 noname -0.0765 22 C15 -2.5190 -9.0278 0.4826 C.2 1 noname -0.0236 23 C16 -4.0940 -10.5093 0.9867 C.2 1 noname -0.1114 24 C17 -2.7641 -10.3952 0.5762 C.2 1 noname -0.0367 25 H1 2.5730 -2.4935 0.7091 H 1 noname 0.0580 26 H2 2.5519 -1.0538 -0.5120 H 1 noname 0.0580 27 H3 1.5004 -2.5102 -3.1087 H 1 noname 0.0580 28 H4 0.8102 -4.0411 -2.2459 H 1 noname 0.0580 29 H5 0.5134 -2.0107 1.3610 H 1 noname 0.0459 30 H6 0.5502 -0.4891 0.2440 H 1 noname 0.0459 31 H7 -0.1025 -1.1725 -2.2097 H 1 noname 0.0459 32 H8 -1.0767 -2.7893 -2.2453 H 1 noname 0.0459 33 H9 -2.3917 0.0195 0.3394 H 1 noname 0.1539 34 H10 -4.8493 0.1918 1.1159 H 1 noname 0.1014 35 H11 -4.7205 -6.4593 1.1256 H 1 noname 0.0650 36 H12 -0.5039 -6.3638 -0.1726 H 1 noname 0.0630 37 H13 -0.4259 -8.8919 -0.1630 H 1 noname 0.0629 38 H14 -5.5816 -9.0883 1.4254 H 1 noname 0.1522 39 H15 -4.6406 -11.4349 1.1671 H 1 noname 0.0789 40 H16 -2.0635 -11.2047 0.3714 H 1 noname 0.0642 @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 1 12 9 12 2 13 10 13 2 14 10 14 1 15 11 15 1 16 12 16 1 17 12 13 1 18 14 17 2 19 14 18 1 20 15 16 2 21 17 19 1 22 18 20 2 23 19 21 1 24 19 22 2 25 20 22 1 26 21 23 1 27 22 24 1 28 23 24 2 29 2 25 1 30 2 26 1 31 3 27 1 32 3 28 1 33 4 29 1 34 4 30 1 35 5 31 1 36 5 32 1 37 11 33 1 38 15 34 1 39 17 35 1 40 18 36 1 41 20 37 1 42 21 38 1 43 23 39 1 44 24 40 1 @SUBSTRUCTURE 1 noname 1