@MOLECULE 119531 44 48 1 SMALL USER_CHARGES @ATOM 1 O1 1.5413 -1.9312 1.4466 O.2 1 noname -0.2864 2 C1 2.0390 -1.0037 0.7725 C.2 1 noname 0.0264 3 N1 3.4837 -1.0226 0.4585 N.3 1 noname -0.0574 4 C2 1.1608 0.1191 0.2901 C.2 1 noname -0.0414 5 C3 4.1190 -2.3069 0.0694 C.3 1 noname 0.0298 6 C4 4.3662 0.1556 0.6998 C.3 1 noname 0.0298 7 N2 -0.1709 0.0874 0.0802 N.3 1 noname -0.0739 8 C5 1.5370 1.4542 0.0933 C.2 1 noname 0.0483 9 C6 4.8728 -2.0784 -1.2607 C.3 1 noname 0.0600 10 C7 5.1014 0.4065 -0.6320 C.3 1 noname 0.0600 11 C8 -0.5978 1.3683 -0.1123 C.2 1 noname 0.0220 12 C9 -1.0326 -0.9765 0.0725 C.2 1 noname -0.0573 13 N3 0.4565 2.1982 -0.1549 N.2 1 noname -0.2179 14 O2 5.6765 -0.8505 -1.1754 O.3 1 noname -0.3786 15 C10 -1.9609 1.7421 -0.2219 C.2 1 noname 0.0119 16 C11 -2.4468 -0.7502 -0.0657 C.2 1 noname -0.0213 17 C12 -2.8466 0.6378 -0.1762 C.2 1 noname 0.0117 18 C13 -3.4277 -1.8549 -0.0881 C.2 1 noname -0.0195 19 C14 -4.8382 -1.5800 -0.2338 C.2 1 noname 0.0124 20 C15 -3.0252 -3.2457 0.0150 C.2 1 noname -0.0248 21 C16 -5.7447 -2.6584 -0.2835 C.2 1 noname 0.0443 22 C17 -3.9273 -4.3454 -0.0312 C.2 1 noname 0.0027 23 N4 -7.0762 -2.6616 -0.4222 N.2 1 noname -0.2007 24 C18 -5.2884 -3.9802 -0.1877 C.2 1 noname 0.0282 25 C19 -7.4548 -3.9555 -0.4158 C.2 1 noname 0.1318 26 O3 -6.3753 -4.7719 -0.2734 O.3 1 noname -0.3544 27 N5 -8.7205 -4.3796 -0.5336 N.3 1 noname -0.0643 28 H1 4.8593 -2.5303 0.8376 H 1 noname 0.0459 29 H2 3.3063 -3.0070 -0.1243 H 1 noname 0.0459 30 H3 3.7152 1.0082 0.8930 H 1 noname 0.0459 31 H4 5.1049 -0.1454 1.4427 H 1 noname 0.0459 32 H5 2.5465 1.8639 0.1290 H 1 noname 0.0862 33 H6 5.5872 -2.8932 -1.3780 H 1 noname 0.0580 34 H7 4.1270 -1.8920 -2.0335 H 1 noname 0.0580 35 H8 4.3515 0.7253 -1.3560 H 1 noname 0.0580 36 H9 5.9533 1.0495 -0.4108 H 1 noname 0.0580 37 H10 -0.6052 -1.9741 0.1734 H 1 noname 0.0802 38 H11 -2.2942 2.7742 -0.3303 H 1 noname 0.0659 39 H12 -3.9096 0.8725 -0.2299 H 1 noname 0.0630 40 H13 -5.2177 -0.5608 -0.3061 H 1 noname 0.0652 41 H14 -1.9679 -3.4816 0.1361 H 1 noname 0.0630 42 H15 -3.6023 -5.3829 0.0468 H 1 noname 0.0651 43 H16 -9.4754 -3.7100 -0.5779 H 1 noname 0.1278 44 H17 -8.9196 -5.3688 -0.5779 H 1 noname 0.1278 @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 4 8 2 8 5 9 1 9 6 10 1 10 7 11 1 11 7 12 1 12 8 13 1 13 9 14 1 14 10 14 1 15 11 15 1 16 11 13 2 17 12 16 2 18 15 17 2 19 16 18 1 20 16 17 1 21 18 19 2 22 18 20 1 23 19 21 1 24 20 22 2 25 21 23 1 26 21 24 2 27 22 24 1 28 23 25 2 29 24 26 1 30 25 27 1 31 25 26 1 32 5 28 1 33 5 29 1 34 6 30 1 35 6 31 1 36 8 32 1 37 9 33 1 38 9 34 1 39 10 35 1 40 10 36 1 41 12 37 1 42 15 38 1 43 17 39 1 44 19 40 1 45 20 41 1 46 22 42 1 47 27 43 1 48 27 44 1 @SUBSTRUCTURE 1 noname 1