@MOLECULE 50305288 67 72 1 SMALL USER_CHARGES @ATOM 1 O1 1.4298 -2.0617 -0.2874 O.3 1 noname -0.3786 2 C1 0.7576 -1.0448 -1.0900 C.3 1 noname 0.0599 3 C2 2.1095 -3.1433 -1.0018 C.3 1 noname 0.0599 4 C3 -0.2814 -1.6945 -2.0603 C.3 1 noname 0.0282 5 C4 1.3258 -3.6732 -2.2434 C.3 1 noname 0.0282 6 N1 -0.0073 -3.1061 -2.2394 N.3 1 noname -0.0797 7 C5 -1.0229 -3.9809 -2.2384 C.2 1 noname 0.0741 8 N2 -1.2901 -4.6793 -1.0963 N.2 1 noname -0.2569 9 C6 -1.7561 -4.2884 -3.4008 C.2 1 noname 0.0085 10 C7 -2.2280 -5.6762 -0.9942 C.2 1 noname 0.0677 11 N3 -1.7490 -3.8536 -4.6683 N.2 1 noname -0.2219 12 C8 -2.6702 -5.3066 -3.2805 C.2 1 noname 0.1234 13 N4 -2.9198 -5.9598 -2.1296 N.2 1 noname -0.2455 14 C9 -2.4616 -6.4280 0.2105 C.2 1 noname -0.0152 15 C10 -2.6225 -4.6331 -5.3455 C.2 1 noname -0.0426 16 N5 -3.1727 -5.5291 -4.4941 N.3 1 noname 0.0174 17 C11 -3.4093 -7.5273 0.2371 C.2 1 noname -0.0091 18 C12 -1.7319 -6.0765 1.4094 C.2 1 noname -0.0200 19 C13 -4.1299 -6.5312 -4.8163 C.3 1 noname -0.0326 20 C14 -3.6350 -8.2508 1.4498 C.2 1 noname -0.0304 21 C15 -1.9553 -6.7966 2.6220 C.2 1 noname -0.0452 22 C16 -5.5471 -5.9565 -4.5456 C.3 1 noname -0.0211 23 C17 -3.9329 -7.9479 -4.1618 C.3 1 noname -0.0211 24 C18 -2.9058 -7.8680 2.6213 C.2 1 noname -0.0315 25 C19 -4.5882 -9.3558 1.4926 C.3 1 noname 0.0683 26 C20 -6.4546 -6.8803 -5.3680 C.3 1 noname 0.0004 27 C21 -5.0905 -8.8699 -4.6426 C.3 1 noname 0.0004 28 O2 -4.1883 -10.3617 0.5735 O.3 1 noname -0.3915 29 N6 -6.4533 -8.2314 -4.7236 N.3 1 noname -0.2973 30 C22 -7.2281 -9.1564 -5.5956 C.3 1 noname 0.0407 31 C23 -8.6964 -8.9714 -5.7192 C.2 1 noname 0.0098 32 N7 -9.3324 -9.6214 -6.7780 N.2 1 noname -0.2456 33 C24 -9.4399 -8.1203 -4.8372 C.2 1 noname -0.0180 34 C25 -10.6616 -9.4475 -7.0944 C.2 1 noname -0.0008 35 C26 -10.8182 -7.9392 -5.1512 C.2 1 noname -0.0391 36 C27 -11.4230 -8.5784 -6.2636 C.2 1 noname -0.0263 37 H1 0.2059 -0.4346 -0.3750 H 1 noname 0.0580 38 H2 1.5425 -0.5956 -1.6985 H 1 noname 0.0580 39 H3 3.0287 -2.6907 -1.3738 H 1 noname 0.0580 40 H4 2.1568 -3.9601 -0.2817 H 1 noname 0.0580 41 H5 -1.2584 -1.6537 -1.5786 H 1 noname 0.0459 42 H6 -0.1406 -1.2504 -3.0457 H 1 noname 0.0459 43 H7 1.8071 -3.2827 -3.1401 H 1 noname 0.0459 44 H8 1.1870 -4.7476 -2.1234 H 1 noname 0.0459 45 H9 -2.8475 -4.5522 -6.4090 H 1 noname 0.1016 46 H10 -3.9564 -7.8120 -0.6617 H 1 noname 0.0634 47 H11 -1.0075 -5.2622 1.3990 H 1 noname 0.0630 48 H12 -3.9066 -6.6672 -5.8745 H 1 noname 0.0511 49 H13 -1.4115 -6.5339 3.5294 H 1 noname 0.0622 50 H14 -5.7821 -6.1055 -3.4917 H 1 noname 0.0299 51 H15 -5.6011 -4.9583 -4.9802 H 1 noname 0.0299 52 H16 -3.0093 -8.3639 -4.5641 H 1 noname 0.0299 53 H17 -4.0522 -7.8257 -3.0852 H 1 noname 0.0299 54 H18 -3.0811 -8.4133 3.5487 H 1 noname 0.0626 55 H19 -4.5202 -9.8032 2.4843 H 1 noname 0.0614 56 H20 -5.5429 -8.9735 1.1314 H 1 noname 0.0614 57 H21 -7.4716 -6.4967 -5.2866 H 1 noname 0.0431 58 H22 -5.9948 -7.0018 -6.3487 H 1 noname 0.0431 59 H23 -4.8507 -9.1421 -5.6704 H 1 noname 0.0431 60 H24 -5.1926 -9.6450 -3.8831 H 1 noname 0.0431 61 H25 -3.8818 -11.1327 1.0562 H 1 noname 0.2105 62 H26 -6.8427 -8.9789 -6.5996 H 1 noname 0.0497 63 H27 -7.1120 -10.1363 -5.1326 H 1 noname 0.0497 64 H28 -8.9818 -7.6370 -3.9743 H 1 noname 0.0642 65 H29 -11.0864 -9.9678 -7.9528 H 1 noname 0.0839 66 H30 -11.4285 -7.2920 -4.5213 H 1 noname 0.0623 67 H31 -12.4763 -8.4011 -6.4807 H 1 noname 0.0638 @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 1 12 9 12 2 13 10 13 2 14 10 14 1 15 11 15 2 16 12 16 1 17 12 13 1 18 14 17 2 19 14 18 1 20 15 16 1 21 16 19 1 22 17 20 1 23 18 21 2 24 19 22 1 25 19 23 1 26 20 24 2 27 20 25 1 28 21 24 1 29 22 26 1 30 23 27 1 31 25 28 1 32 26 29 1 33 27 29 1 34 29 30 1 35 30 31 1 36 31 32 2 37 31 33 1 38 32 34 1 39 33 35 2 40 34 36 2 41 35 36 1 42 2 37 1 43 2 38 1 44 3 39 1 45 3 40 1 46 4 41 1 47 4 42 1 48 5 43 1 49 5 44 1 50 15 45 1 51 17 46 1 52 18 47 1 53 19 48 1 54 21 49 1 55 22 50 1 56 22 51 1 57 23 52 1 58 23 53 1 59 24 54 1 60 25 55 1 61 25 56 1 62 26 57 1 63 26 58 1 64 27 59 1 65 27 60 1 66 28 61 1 67 30 62 1 68 30 63 1 69 33 64 1 70 34 65 1 71 35 66 1 72 36 67 1 @SUBSTRUCTURE 1 noname 1