@MOLECULE 111716 50 52 1 SMALL USER_CHARGES @ATOM 1 O1 4.7998 -4.1335 4.3630 O.2 1 noname -0.2922 2 C1 3.6189 -4.4431 4.0945 C.2 1 noname -0.0364 3 N1 2.6762 -3.4932 4.0263 N.3 1 noname -0.0614 4 N2 3.2956 -5.7248 3.8748 N.3 1 noname -0.0739 5 C2 1.2607 -3.8835 3.7021 C.3 1 noname 0.0203 6 C3 3.0552 -2.0657 4.2747 C.3 1 noname 0.0203 7 C4 4.2481 -6.6081 3.3266 C.3 1 noname -0.0076 8 C5 0.3624 -2.7438 3.1143 C.3 1 noname 0.0179 9 C6 1.8688 -1.0589 4.2355 C.3 1 noname 0.0179 10 N3 0.9732 -1.4301 3.1678 N.3 1 noname -0.0882 11 C7 0.8530 -0.5349 2.1439 C.2 1 noname 0.0564 12 N4 1.9019 -0.4890 1.2602 N.2 1 noname -0.2403 13 C8 -0.2378 0.3849 2.0399 C.2 1 noname 0.0229 14 C9 1.9923 0.4480 0.2787 C.2 1 noname 0.0410 15 C10 -1.2716 0.3541 2.8347 C.1 1 noname -0.0112 16 C11 -0.1201 1.3570 1.0177 C.2 1 noname 0.0319 17 N5 0.9742 1.3544 0.1965 N.2 1 noname -0.2610 18 C12 -2.2108 0.3066 3.5648 C.1 1 noname -0.0264 19 C13 -1.1650 2.3610 0.8400 C.3 1 noname 0.0469 20 C14 -3.2160 0.2524 4.3497 C.2 1 noname -0.0258 21 C15 -0.8417 3.5899 1.6923 C.3 1 noname -0.0597 22 C16 -3.3346 -0.8267 5.2727 C.2 1 noname 0.0130 23 C17 -4.2135 1.2774 4.2941 C.2 1 noname -0.0243 24 N6 -4.4378 -0.8385 6.0978 N.2 1 noname -0.2633 25 C18 -5.3474 1.2386 5.1627 C.2 1 noname -0.0315 26 C19 -5.4220 0.1402 6.0681 C.2 1 noname 0.0173 27 N7 -6.4629 0.0505 6.9073 N.3 1 noname -0.1209 28 H1 2.3594 -6.0172 4.1160 H 1 noname 0.1320 29 H2 1.3548 -4.6335 2.9167 H 1 noname 0.0449 30 H3 0.8222 -4.1527 4.6630 H 1 noname 0.0449 31 H4 3.4369 -2.0513 5.2955 H 1 noname 0.0449 32 H5 3.7099 -1.8017 3.4442 H 1 noname 0.0449 33 H6 4.7866 -7.1074 4.1320 H 1 noname 0.0397 34 H7 3.7419 -7.3524 2.7119 H 1 noname 0.0397 35 H8 4.9522 -6.0473 2.7119 H 1 noname 0.0397 36 H9 0.2424 -2.9427 2.0493 H 1 noname 0.0448 37 H10 -0.5152 -2.6599 3.7553 H 1 noname 0.0448 38 H11 1.2934 -1.1761 5.1538 H 1 noname 0.0448 39 H12 2.2625 -0.0806 3.9601 H 1 noname 0.0448 40 H13 2.8386 0.4713 -0.4078 H 1 noname 0.1062 41 H14 -1.1152 2.6636 -0.2060 H 1 noname 0.0329 42 H15 -2.0781 1.9167 1.2359 H 1 noname 0.0329 43 H16 -0.9106 3.3280 2.7481 H 1 noname 0.0234 44 H17 0.1685 3.9321 1.4679 H 1 noname 0.0234 45 H18 -1.5529 4.3849 1.4679 H 1 noname 0.0234 46 H19 -2.5971 -1.6260 5.3461 H 1 noname 0.0853 47 H20 -4.1086 2.0965 3.5825 H 1 noname 0.0637 48 H21 -6.1177 2.0093 5.1359 H 1 noname 0.0656 49 H22 -6.9302 0.8882 7.2235 H 1 noname 0.1257 50 H23 -6.7800 -0.8548 7.2235 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 1 7 5 8 1 8 6 9 1 9 8 10 1 10 9 10 1 11 10 11 1 12 11 12 2 13 11 13 1 14 12 14 1 15 13 15 1 16 13 16 2 17 14 17 2 18 15 18 3 19 16 19 1 20 16 17 1 21 18 20 1 22 19 21 1 23 20 22 2 24 20 23 1 25 22 24 1 26 23 25 2 27 24 26 2 28 25 26 1 29 26 27 1 30 4 28 1 31 5 29 1 32 5 30 1 33 6 31 1 34 6 32 1 35 7 33 1 36 7 34 1 37 7 35 1 38 8 36 1 39 8 37 1 40 9 38 1 41 9 39 1 42 14 40 1 43 19 41 1 44 19 42 1 45 21 43 1 46 21 44 1 47 21 45 1 48 22 46 1 49 23 47 1 50 25 48 1 51 27 49 1 52 27 50 1 @SUBSTRUCTURE 1 noname 1