@MOLECULE 151016 51 55 1 SMALL USER_CHARGES @ATOM 1 O1 -0.0416 -3.0889 -2.4939 O.3 1 noname -0.3786 2 C1 -1.3693 -2.8724 -1.9172 C.3 1 noname 0.0600 3 C2 0.9768 -3.8950 -1.8188 C.3 1 noname 0.0600 4 C3 -1.4472 -2.9349 -0.3566 C.3 1 noname 0.0296 5 C4 0.5788 -4.4437 -0.4168 C.3 1 noname 0.0296 6 N1 -0.2265 -3.4254 0.2371 N.3 1 noname -0.0568 7 C5 0.2458 -2.8215 1.3653 C.2 1 noname 0.0822 8 N2 1.5175 -2.3901 1.2894 N.2 1 noname -0.2687 9 N3 -0.4340 -2.5922 2.5307 N.2 1 noname -0.2608 10 C6 2.1713 -1.7826 2.2924 C.2 1 noname 0.0704 11 C7 0.1861 -1.9472 3.5702 C.2 1 noname 0.1105 12 N4 3.4478 -1.5612 2.0513 N.3 1 noname -0.0794 13 C8 1.5019 -1.5228 3.4861 C.2 1 noname -0.0245 14 N5 -0.2538 -1.5808 4.7765 N.3 1 noname 0.0210 15 C9 3.8405 -0.2960 1.4543 C.3 1 noname 0.0282 16 C10 4.2245 -2.7846 2.1299 C.3 1 noname 0.0282 17 N6 1.8733 -0.9180 4.6243 N.2 1 noname -0.2224 18 C11 0.7722 -0.9570 5.4008 C.2 1 noname -0.0271 19 C12 5.1094 -0.5231 0.5958 C.3 1 noname 0.0599 20 C13 4.6641 -2.9977 0.6534 C.3 1 noname 0.0599 21 C14 0.6997 -0.4235 6.6822 C.2 1 noname -0.0270 22 O2 5.2432 -1.8348 -0.0123 O.3 1 noname -0.3786 23 C15 1.8101 0.1999 7.2394 C.2 1 noname -0.0417 24 C16 -0.4833 -0.5134 7.4065 C.2 1 noname -0.0636 25 C17 1.7375 0.7334 8.5209 C.2 1 noname -0.0268 26 C18 -0.5558 0.0201 8.6880 C.2 1 noname -0.0553 27 N7 2.8080 1.3343 9.0581 N.3 1 noname -0.1548 28 C19 0.5546 0.6435 9.2452 C.2 1 noname -0.0624 29 H1 -1.6201 -1.8510 -2.2035 H 1 noname 0.0580 30 H2 -1.9622 -3.7054 -2.2949 H 1 noname 0.0580 31 H3 1.1067 -4.7608 -2.4681 H 1 noname 0.0580 32 H4 1.8042 -3.2033 -1.6606 H 1 noname 0.0580 33 H5 -1.5402 -1.9126 0.0099 H 1 noname 0.0459 34 H6 -2.1994 -3.6787 -0.0938 H 1 noname 0.0459 35 H7 -0.0776 -5.3023 -0.5585 H 1 noname 0.0459 36 H8 1.4841 -4.5428 0.1821 H 1 noname 0.0459 37 H9 -1.1803 -1.7433 5.1443 H 1 noname 0.1559 38 H10 3.0264 -0.0175 0.7852 H 1 noname 0.0459 39 H11 4.1089 0.3549 2.2865 H 1 noname 0.0459 40 H12 5.1028 -2.5708 2.7390 H 1 noname 0.0459 41 H13 3.5411 -3.5827 2.4200 H 1 noname 0.0459 42 H14 5.0366 0.1558 -0.2539 H 1 noname 0.0580 43 H15 5.9604 -0.4582 1.2738 H 1 noname 0.0580 44 H16 5.4755 -3.7253 0.6710 H 1 noname 0.0580 45 H17 3.7579 -3.2056 0.0846 H 1 noname 0.0580 46 H18 2.7378 0.2703 6.6715 H 1 noname 0.0646 47 H19 -1.3540 -1.0023 6.9696 H 1 noname 0.0630 48 H20 -1.4835 -0.0504 9.2560 H 1 noname 0.0623 49 H21 3.6396 0.7981 9.2605 H 1 noname 0.1242 50 H22 2.7833 2.3235 9.2605 H 1 noname 0.1242 51 H23 0.4977 1.0619 10.2501 H 1 noname 0.0639 @BOND 1 1 2 1 2 1 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 5 6 1 7 6 7 1 8 7 8 2 9 7 9 1 10 8 10 1 11 9 11 2 12 10 12 1 13 10 13 2 14 11 14 1 15 11 13 1 16 12 15 1 17 12 16 1 18 13 17 1 19 14 18 1 20 15 19 1 21 16 20 1 22 17 18 2 23 18 21 1 24 19 22 1 25 20 22 1 26 21 23 2 27 21 24 1 28 23 25 1 29 24 26 2 30 25 27 1 31 25 28 2 32 26 28 1 33 2 29 1 34 2 30 1 35 3 31 1 36 3 32 1 37 4 33 1 38 4 34 1 39 5 35 1 40 5 36 1 41 14 37 1 42 15 38 1 43 15 39 1 44 16 40 1 45 16 41 1 46 19 42 1 47 19 43 1 48 20 44 1 49 20 45 1 50 23 46 1 51 24 47 1 52 26 48 1 53 27 49 1 54 27 50 1 55 28 51 1 @SUBSTRUCTURE 1 noname 1