@MOLECULE 150993 59 64 1 SMALL USER_CHARGES @ATOM 1 O1 1.9846 -4.1547 5.0073 O.2 1 noname -0.2541 2 C1 0.8507 -3.8192 4.6018 C.2 1 noname 0.1218 3 N1 0.1674 -4.4517 3.6238 N.3 1 noname -0.1181 4 N2 0.1422 -2.7752 5.0820 N.3 1 noname -0.1179 5 C2 -0.9883 -3.7933 3.4787 C.2 1 noname 0.0137 6 C3 -1.0121 -2.7374 4.4053 C.2 1 noname 0.0112 7 C4 -2.0568 -3.9960 2.5739 C.2 1 noname 0.0019 8 C5 -2.0903 -1.8282 4.5499 C.2 1 noname -0.0177 9 C6 -3.1360 -3.0609 2.6544 C.2 1 noname -0.0154 10 C7 -3.1606 -2.0230 3.6412 C.2 1 noname -0.0236 11 C8 -4.1262 -3.0357 1.6504 C.2 1 noname -0.0271 12 N3 -5.2732 -2.3184 1.7070 N.2 1 noname -0.2223 13 N4 -3.9316 -3.5879 0.4261 N.3 1 noname 0.0211 14 C9 -5.7561 -2.3613 0.4694 C.2 1 noname -0.0240 15 C10 -4.9154 -3.1398 -0.3343 C.2 1 noname 0.1106 16 C11 -6.8568 -1.7245 -0.0948 C.2 1 noname 0.0706 17 N5 -5.1065 -3.2812 -1.6761 N.2 1 noname -0.2603 18 N6 -6.9583 -1.8369 -1.4156 N.2 1 noname -0.2681 19 N7 -7.7905 -0.9510 0.4980 N.3 1 noname -0.0774 20 C12 -6.1442 -2.5854 -2.2075 C.2 1 noname 0.0824 21 C13 -7.5747 0.4631 0.8520 C.3 1 noname 0.0366 22 C14 -9.0809 -1.5940 0.6351 C.3 1 noname 0.0285 23 N8 -6.4699 -2.4878 -3.5005 N.3 1 noname -0.0549 24 C15 -8.8719 1.3132 0.6472 C.3 1 noname 0.0625 25 C16 -6.4296 1.2226 0.1330 C.3 1 noname -0.0469 26 C17 -10.1205 -0.7498 -0.1584 C.3 1 noname 0.0599 27 C18 -5.4273 -2.0126 -4.4125 C.3 1 noname 0.0380 28 C19 -7.9015 -2.6749 -3.7811 C.3 1 noname 0.0299 29 O2 -9.8829 0.6923 -0.2021 O.3 1 noname -0.3783 30 C20 -6.1403 -1.4276 -5.6588 C.3 1 noname 0.0625 31 C21 -4.5446 -3.1886 -4.8351 C.3 1 noname -0.0468 32 C22 -8.2538 -1.2261 -4.2561 C.3 1 noname 0.0600 33 O3 -7.4106 -0.7390 -5.3591 O.3 1 noname -0.3783 34 H1 0.4642 -5.2629 3.1003 H 1 noname 0.1385 35 H2 0.4243 -2.1387 5.8137 H 1 noname 0.1385 36 H3 -2.0491 -4.8200 1.8604 H 1 noname 0.0647 37 H4 -2.0959 -1.0396 5.3023 H 1 noname 0.0640 38 H5 -4.0228 -1.3590 3.7027 H 1 noname 0.0630 39 H6 -3.1942 -4.2140 0.1357 H 1 noname 0.1559 40 H7 -7.2764 0.3047 1.8883 H 1 noname 0.0492 41 H8 -8.9845 -2.5644 0.1481 H 1 noname 0.0459 42 H9 -9.3316 -1.5384 1.6944 H 1 noname 0.0459 43 H10 -9.3544 1.3969 1.6210 H 1 noname 0.0582 44 H11 -8.5807 2.2123 0.1042 H 1 noname 0.0582 45 H12 -5.7642 1.6639 0.8751 H 1 noname 0.0247 46 H13 -5.8679 0.5272 -0.4907 H 1 noname 0.0247 47 H14 -6.8517 2.0106 -0.4907 H 1 noname 0.0247 48 H15 -10.0444 -1.0620 -1.2000 H 1 noname 0.0580 49 H16 -11.0682 -0.8457 0.3714 H 1 noname 0.0580 50 H17 -4.8221 -1.2733 -3.8878 H 1 noname 0.0493 51 H18 -7.9943 -3.3691 -4.6163 H 1 noname 0.0459 52 H19 -8.4059 -2.8862 -2.8382 H 1 noname 0.0459 53 H20 -5.4887 -0.6496 -6.0565 H 1 noname 0.0582 54 H21 -6.4231 -2.2742 -6.2845 H 1 noname 0.0582 55 H22 -4.1646 -3.6949 -3.9478 H 1 noname 0.0247 56 H23 -5.1319 -3.8887 -5.4293 H 1 noname 0.0247 57 H24 -3.7084 -2.8201 -5.4293 H 1 noname 0.0247 58 H25 -9.2596 -1.2638 -4.6744 H 1 noname 0.0580 59 H26 -8.0340 -0.5561 -3.4249 H 1 noname 0.0580 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 5 7 1 7 5 6 2 8 6 8 1 9 7 9 2 10 8 10 2 11 9 11 1 12 9 10 1 13 11 12 2 14 11 13 1 15 12 14 1 16 13 15 1 17 14 16 1 18 14 15 2 19 15 17 1 20 16 18 2 21 16 19 1 22 17 20 2 23 18 20 1 24 21 19 1 25 19 22 1 26 20 23 1 27 21 24 1 28 21 25 1 29 22 26 1 30 27 23 1 31 23 28 1 32 24 29 1 33 26 29 1 34 27 30 1 35 27 31 1 36 28 32 1 37 30 33 1 38 32 33 1 39 3 34 1 40 4 35 1 41 7 36 1 42 8 37 1 43 10 38 1 44 13 39 1 45 21 40 1 46 22 41 1 47 22 42 1 48 24 43 1 49 24 44 1 50 25 45 1 51 25 46 1 52 25 47 1 53 26 48 1 54 26 49 1 55 27 50 1 56 28 51 1 57 28 52 1 58 30 53 1 59 30 54 1 60 31 55 1 61 31 56 1 62 31 57 1 63 32 58 1 64 32 59 1 @SUBSTRUCTURE 1 noname 1