@MOLECULE 163655-37-6 42 45 1 SMALL USER_CHARGES @ATOM 1 C1 1.9154 -1.9234 -1.9763 C.3 1 noname -0.0087 2 N1 1.8640 -0.5352 -1.5991 N.3 1 noname -0.1358 3 C2 3.0649 0.2532 -1.6205 C.3 1 noname -0.0087 4 C3 0.6685 0.0308 -1.2444 C.2 1 noname -0.0182 5 C4 -0.0341 0.7280 -2.2445 C.2 1 noname -0.0595 6 C5 -1.2869 1.2868 -1.9741 C.2 1 noname -0.0455 7 C6 -1.8692 1.1784 -0.6909 C.2 1 noname -0.0618 8 C7 -1.1742 0.4754 0.3378 C.2 1 noname -0.0337 9 C8 -1.7116 0.3201 1.6447 C.2 1 noname -0.0437 10 C9 -1.0085 -0.3724 2.6438 C.2 1 noname -0.0560 11 C10 0.2573 -0.9083 2.3700 C.2 1 noname -0.0557 12 C11 0.8176 -0.7604 1.0916 C.2 1 noname -0.0450 13 C12 0.1139 -0.0893 0.0596 C.2 1 noname -0.0467 14 C13 -3.1243 1.7496 -0.5144 C.2 1 noname -0.0072 15 C14 -3.4058 3.0627 -0.6392 C.2 1 noname 0.0442 16 C15 -4.6583 3.6354 -0.5810 C.2 1 noname -0.0124 17 C16 -5.9382 3.0876 -0.3569 C.2 1 noname -0.0315 18 C17 -7.0615 3.9414 -0.4008 C.2 1 noname -0.0560 19 C18 -6.9077 5.3215 -0.6580 C.2 1 noname -0.0455 20 C19 -5.6254 5.8662 -0.8686 C.2 1 noname -0.0302 21 C20 -4.5193 5.0018 -0.8245 C.2 1 noname -0.0003 22 N2 -3.2238 5.2645 -0.9925 N.3 1 noname -0.1342 23 C21 -2.5348 4.1184 -0.8693 C.2 1 noname 0.0996 24 O1 -1.2850 4.0776 -0.9404 O.2 1 noname -0.2755 25 H1 1.9384 -2.5429 -1.0798 H 1 noname 0.0398 26 H2 1.0341 -2.1722 -2.5674 H 1 noname 0.0398 27 H3 2.8128 -2.1063 -2.5674 H 1 noname 0.0398 28 H4 3.3814 0.4610 -0.5984 H 1 noname 0.0398 29 H5 3.8506 -0.2956 -2.1397 H 1 noname 0.0398 30 H6 2.8738 1.1924 -2.1397 H 1 noname 0.0398 31 H7 0.3969 0.8363 -3.2398 H 1 noname 0.0639 32 H8 -1.8143 1.8117 -2.7707 H 1 noname 0.0629 33 H9 -2.6869 0.7424 1.8867 H 1 noname 0.0629 34 H10 -1.4464 -0.4942 3.6345 H 1 noname 0.0622 35 H11 0.8045 -1.4387 3.1493 H 1 noname 0.0622 36 H12 1.8088 -1.1707 0.8984 H 1 noname 0.0629 37 H13 -3.9662 1.1081 -0.2540 H 1 noname 0.0637 38 H14 -6.0571 2.0234 -0.1535 H 1 noname 0.0629 39 H15 -8.0574 3.5310 -0.2344 H 1 noname 0.0622 40 H16 -7.7832 5.9697 -0.6942 H 1 noname 0.0623 41 H17 -5.4922 6.9307 -1.0611 H 1 noname 0.0639 42 H18 -2.8314 6.1759 -1.1809 H 1 noname 0.1374 @BOND 1 1 2 1 2 2 3 1 3 2 4 1 4 4 5 2 5 5 6 1 6 6 7 2 7 7 8 1 8 8 9 2 9 9 10 1 10 10 11 2 11 11 12 1 12 12 13 2 13 8 13 1 14 4 13 1 15 7 14 1 16 14 15 2 17 15 16 1 18 16 17 2 19 17 18 1 20 18 19 2 21 19 20 1 22 20 21 2 23 16 21 1 24 21 22 1 25 22 23 1 26 15 23 1 27 23 24 2 28 1 25 1 29 1 26 1 30 1 27 1 31 3 28 1 32 3 29 1 33 3 30 1 34 5 31 1 35 6 32 1 36 9 33 1 37 10 34 1 38 11 35 1 39 12 36 1 40 14 37 1 41 17 38 1 42 18 39 1 43 19 40 1 44 20 41 1 45 22 42 1 @SUBSTRUCTURE 1 noname 1