@MOLECULE 172203 42 44 1 SMALL USER_CHARGES @ATOM 1 N1 4.5298 -4.8173 1.1660 N.2 1 noname -0.2633 2 C1 4.8807 -5.4804 0.0050 C.2 1 noname 0.0172 3 C2 3.8243 -3.6363 1.1943 C.2 1 noname 0.0129 4 N2 5.5927 -6.6129 0.0838 N.3 1 noname -0.1209 5 C3 4.5009 -4.9839 -1.2686 C.2 1 noname -0.0315 6 C4 3.4590 -3.0617 -0.0529 C.2 1 noname -0.0258 7 C5 3.7695 -3.7595 -1.2629 C.2 1 noname -0.0244 8 C6 2.9081 -1.8967 -0.0944 C.1 1 noname -0.0287 9 C7 2.2838 -0.8771 -0.1197 C.1 1 noname -0.0195 10 C8 1.4629 0.1313 -0.1328 C.2 1 noname 0.0133 11 C9 -0.0003 0.0321 -0.0841 C.2 1 noname -0.0054 12 C10 2.1461 1.3751 -0.2003 C.2 1 noname 0.0215 13 C11 -0.7730 -1.2447 -0.0116 C.2 1 noname -0.0230 14 C12 -0.7198 1.2931 -0.1111 C.2 1 noname -0.0216 15 N3 1.3679 2.4979 -0.2201 N.2 1 noname -0.2595 16 C13 3.6035 1.4495 -0.2460 C.3 1 noname 0.0440 17 C14 -2.2228 -1.2859 0.0334 C.2 1 noname -0.0188 18 C15 -0.0830 -2.5178 0.0168 C.2 1 noname -0.0222 19 C16 -0.0040 2.5112 -0.1797 C.2 1 noname -0.0094 20 C17 4.1117 2.2428 0.9595 C.3 1 noname -0.0597 21 C18 -2.9257 -2.5338 0.1026 C.2 1 noname 0.0027 22 C19 -0.7755 -3.7481 0.0851 C.2 1 noname -0.0017 23 N4 -2.1476 -3.6728 0.1233 N.2 1 noname -0.2604 24 C20 -4.3837 -2.5955 0.1487 C.3 1 noname 0.0317 25 H1 3.5690 -3.1814 2.1513 H 1 noname 0.0853 26 H2 5.1206 -7.5052 0.1136 H 1 noname 0.1257 27 H3 6.6015 -6.5741 0.1136 H 1 noname 0.1257 28 H4 4.7541 -5.5083 -2.1900 H 1 noname 0.0656 29 H5 3.4371 -3.3437 -2.2140 H 1 noname 0.0637 30 H6 -1.8089 1.3258 -0.0797 H 1 noname 0.0645 31 H7 3.9595 0.4248 -0.1395 H 1 noname 0.0329 32 H8 3.8465 2.0206 -1.1420 H 1 noname 0.0329 33 H9 -2.7965 -0.3592 0.0148 H 1 noname 0.0648 34 H10 1.0060 -2.5516 -0.0145 H 1 noname 0.0645 35 H11 -0.5166 3.4729 -0.2016 H 1 noname 0.0839 36 H12 4.4394 1.5525 1.7368 H 1 noname 0.0234 37 H13 4.9490 2.8706 0.6546 H 1 noname 0.0234 38 H14 3.3088 2.8706 1.3460 H 1 noname 0.0234 39 H15 -0.2723 -4.7148 0.1073 H 1 noname 0.0839 40 H16 -4.7141 -2.6095 1.1873 H 1 noname 0.0295 41 H17 -4.8004 -1.7224 -0.3534 H 1 noname 0.0295 42 H18 -4.7251 -3.5007 -0.3534 H 1 noname 0.0295 @BOND 1 1 2 2 2 1 3 1 3 2 4 1 4 2 5 1 5 3 6 2 6 5 7 2 7 6 8 1 8 6 7 1 9 8 9 3 10 9 10 1 11 10 11 2 12 10 12 1 13 11 13 1 14 11 14 1 15 12 15 2 16 12 16 1 17 13 17 2 18 13 18 1 19 14 19 2 20 15 19 1 21 16 20 1 22 17 21 1 23 18 22 2 24 21 23 2 25 21 24 1 26 22 23 1 27 3 25 1 28 4 26 1 29 4 27 1 30 5 28 1 31 7 29 1 32 14 30 1 33 16 31 1 34 16 32 1 35 17 33 1 36 18 34 1 37 19 35 1 38 20 36 1 39 20 37 1 40 20 38 1 41 22 39 1 42 24 40 1 43 24 41 1 44 24 42 1 @SUBSTRUCTURE 1 noname 1