@MOLECULE 50394882 41 45 1 SMALL USER_CHARGES @ATOM 1 N1 -0.6753 0.0774 -0.0352 N.2 1 noname -0.2284 2 C1 -0.3163 -0.8391 -0.9999 C.2 1 noname 0.0366 3 C2 -0.7969 1.4282 -0.2315 C.2 1 noname 0.0363 4 C3 -0.2632 -2.2408 -0.6899 C.2 1 noname 0.0011 5 C4 0.0008 -0.3052 -2.2769 C.2 1 noname 0.0574 6 N2 -0.5470 1.9095 -1.4861 N.2 1 noname -0.1988 7 C5 -1.1792 2.3203 0.8592 C.3 1 noname 0.0622 8 C6 0.0283 -2.7215 0.6295 C.2 1 noname 0.0515 9 C7 -0.3834 -3.2450 -1.6999 C.2 1 noname -0.0176 10 N3 0.4222 -0.8549 -3.4210 N.3 1 noname -0.0225 11 C8 -0.1517 1.0656 -2.4782 C.2 1 noname 0.0879 12 N4 0.1069 -4.0645 0.8779 N.2 1 noname -0.2518 13 N5 0.5223 -1.8932 1.5948 N.3 1 noname 0.0105 14 C9 -0.2106 -4.6246 -1.4326 C.2 1 noname -0.0458 15 C10 0.4887 0.1406 -4.3256 C.2 1 noname -0.0340 16 N6 0.1382 1.3155 -3.7623 N.2 1 noname -0.1937 17 C11 0.0144 -5.0130 -0.0981 C.2 1 noname 0.0015 18 C12 1.8269 -1.9111 2.0647 C.2 1 noname -0.0089 19 C13 2.2545 -1.0304 3.1043 C.2 1 noname -0.0298 20 C14 2.8131 -2.8023 1.5312 C.2 1 noname -0.0426 21 C15 3.5626 -1.0958 3.6254 C.2 1 noname -0.0907 22 C16 1.6200 -0.0187 3.8073 C.2 1 noname -0.0384 23 C17 4.1310 -2.8757 2.0571 C.2 1 noname -0.0489 24 N7 3.7232 -0.1807 4.5905 N.3 1 noname -0.0864 25 C18 4.5171 -2.0220 3.1275 C.2 1 noname -0.0585 26 C19 2.5589 0.4787 4.7084 C.2 1 noname -0.1292 27 H1 -1.4821 1.7288 1.7232 H 1 noname 0.0312 28 H2 -0.3306 2.9491 1.1288 H 1 noname 0.0312 29 H3 -2.0104 2.9491 0.5400 H 1 noname 0.0312 30 H4 -0.6178 -2.9449 -2.7212 H 1 noname 0.0631 31 H5 0.6456 -1.8282 -3.5720 H 1 noname 0.1538 32 H6 -0.1212 -1.2214 1.9881 H 1 noname 0.1357 33 H7 -0.2497 -5.3658 -2.2308 H 1 noname 0.0639 34 H8 0.7847 0.0134 -5.3669 H 1 noname 0.1014 35 H9 0.1182 -6.0610 0.1830 H 1 noname 0.0839 36 H10 2.5510 -3.4488 0.6937 H 1 noname 0.0639 37 H11 0.5912 0.3174 3.6778 H 1 noname 0.0643 38 H12 4.8448 -3.5860 1.6399 H 1 noname 0.0623 39 H13 4.5631 -0.0186 5.1275 H 1 noname 0.1522 40 H14 5.5183 -2.0762 3.5550 H 1 noname 0.0642 41 H15 2.4012 1.2880 5.4213 H 1 noname 0.0789 @BOND 1 1 2 2 2 1 3 1 3 2 4 1 4 2 5 1 5 3 6 2 6 3 7 1 7 4 8 2 8 4 9 1 9 5 10 1 10 5 11 2 11 6 11 1 12 8 12 1 13 8 13 1 14 9 14 2 15 10 15 1 16 11 16 1 17 12 17 2 18 13 18 1 19 14 17 1 20 15 16 2 21 18 19 2 22 18 20 1 23 19 21 1 24 19 22 1 25 20 23 2 26 21 24 1 27 21 25 2 28 22 26 2 29 23 25 1 30 24 26 1 31 7 27 1 32 7 28 1 33 7 29 1 34 9 30 1 35 10 31 1 36 13 32 1 37 14 33 1 38 15 34 1 39 17 35 1 40 20 36 1 41 22 37 1 42 23 38 1 43 24 39 1 44 25 40 1 45 26 41 1 @SUBSTRUCTURE 1 noname 1