@MOLECULE 50315745 60 63 1 SMALL USER_CHARGES @ATOM 1 O1 12.0902 -5.2042 0.1172 O.2 1 noname -0.2749 2 C1 10.8506 -5.1157 -0.0166 C.2 1 noname 0.0375 3 N1 10.1196 -6.2179 -0.2323 N.3 1 noname -0.1345 4 N2 10.2526 -3.9187 0.0558 N.3 1 noname -0.0607 5 C2 8.7906 -6.1230 -0.3756 C.2 1 noname -0.0039 6 C3 10.8065 -2.9014 0.8598 C.3 1 noname -0.0076 7 C4 7.9774 -7.2302 0.0377 C.2 1 noname -0.0223 8 C5 8.2471 -4.9187 -0.9354 C.2 1 noname -0.0223 9 C6 6.5647 -7.1203 -0.1109 C.2 1 noname -0.0125 10 C7 6.8290 -4.8310 -1.0747 C.2 1 noname -0.0125 11 C8 5.9801 -5.9263 -0.6566 C.2 1 noname -0.0185 12 C9 4.5651 -5.8623 -0.7702 C.2 1 noname 0.0639 13 N3 4.0156 -4.7296 -1.2419 N.2 1 noname -0.2679 14 N4 3.7121 -6.8795 -0.4494 N.2 1 noname -0.2573 15 C10 2.6977 -4.5586 -1.4636 C.2 1 noname 0.0414 16 C11 2.3728 -6.7649 -0.6455 C.2 1 noname 0.0868 17 N5 2.3971 -3.4021 -2.0215 N.3 1 noname -0.0896 18 C12 1.8187 -5.6119 -1.1784 C.2 1 noname -0.0393 19 N6 1.4014 -7.6519 -0.4172 N.3 1 noname -0.0059 20 C13 2.0972 -2.2767 -1.1595 C.3 1 noname 0.0281 21 C14 2.7314 -3.3818 -3.4253 C.3 1 noname 0.0281 22 C15 0.4468 -5.7973 -1.3201 C.2 1 noname -0.0288 23 C16 0.2422 -7.0872 -0.8208 C.2 1 noname -0.1028 24 C17 1.5561 -8.9375 0.1407 C.3 1 noname -0.0410 25 C18 2.5325 -0.9729 -1.8771 C.3 1 noname 0.0599 26 C19 3.8963 -2.3467 -3.4815 C.3 1 noname 0.0599 27 C20 1.8039 -9.9522 -0.9774 C.3 1 noname 0.0138 28 O2 3.6615 -1.0815 -2.7832 O.3 1 noname -0.3786 29 N7 1.9643 -11.2853 -0.3989 N.3 1 noname -0.3077 30 C21 2.2010 -12.2548 -1.4672 C.3 1 noname -0.0136 31 C22 3.1021 -11.2843 0.5193 C.3 1 noname -0.0136 32 H1 10.5703 -7.1201 -0.2868 H 1 noname 0.1384 33 H2 9.4073 -3.7869 -0.4811 H 1 noname 0.1320 34 H3 10.6690 -3.1539 1.9112 H 1 noname 0.0397 35 H4 11.8710 -2.8075 0.6448 H 1 noname 0.0397 36 H5 10.3077 -1.9564 0.6448 H 1 noname 0.0397 37 H6 8.4224 -8.1336 0.4548 H 1 noname 0.0639 38 H7 8.8916 -4.0960 -1.2452 H 1 noname 0.0639 39 H8 5.9294 -7.9520 0.1937 H 1 noname 0.0630 40 H9 6.3940 -3.9269 -1.5008 H 1 noname 0.0630 41 H10 1.0120 -2.2614 -1.0585 H 1 noname 0.0459 42 H11 2.7249 -2.4032 -0.2774 H 1 noname 0.0459 43 H12 3.1147 -4.3706 -3.6774 H 1 noname 0.0459 44 H13 1.8668 -2.9813 -3.9545 H 1 noname 0.0459 45 H14 -0.2886 -5.1015 -1.7239 H 1 noname 0.0644 46 H15 -0.7183 -7.5979 -0.7534 H 1 noname 0.0792 47 H16 2.4562 -8.8799 0.7528 H 1 noname 0.0486 48 H17 0.5965 -9.1688 0.6030 H 1 noname 0.0486 49 H18 1.7045 -0.6819 -2.5235 H 1 noname 0.0580 50 H19 2.8833 -0.2926 -1.1011 H 1 noname 0.0580 51 H20 4.7360 -2.7926 -2.9484 H 1 noname 0.0580 52 H21 4.0062 -2.0569 -4.5265 H 1 noname 0.0580 53 H22 0.9015 -9.9963 -1.5872 H 1 noname 0.0446 54 H23 2.7612 -9.7073 -1.4374 H 1 noname 0.0446 55 H24 2.1124 -13.2649 -1.0673 H 1 noname 0.0394 56 H25 1.4647 -12.1112 -2.2579 H 1 noname 0.0394 57 H26 3.2025 -12.1112 -1.8729 H 1 noname 0.0394 58 H27 2.7395 -11.2846 1.5472 H 1 noname 0.0394 59 H28 3.7083 -12.1738 0.3476 H 1 noname 0.0394 60 H29 3.7068 -10.3938 0.3476 H 1 noname 0.0394 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 5 7 2 7 5 8 1 8 7 9 1 9 8 10 2 10 9 11 2 11 10 11 1 12 11 12 1 13 12 13 2 14 12 14 1 15 13 15 1 16 14 16 2 17 15 17 1 18 15 18 2 19 16 19 1 20 16 18 1 21 17 20 1 22 17 21 1 23 18 22 1 24 19 23 1 25 19 24 1 26 20 25 1 27 21 26 1 28 22 23 2 29 24 27 1 30 25 28 1 31 26 28 1 32 27 29 1 33 29 30 1 34 29 31 1 35 3 32 1 36 4 33 1 37 6 34 1 38 6 35 1 39 6 36 1 40 7 37 1 41 8 38 1 42 9 39 1 43 10 40 1 44 20 41 1 45 20 42 1 46 21 43 1 47 21 44 1 48 22 45 1 49 23 46 1 50 24 47 1 51 24 48 1 52 25 49 1 53 25 50 1 54 26 51 1 55 26 52 1 56 27 53 1 57 27 54 1 58 30 55 1 59 30 56 1 60 30 57 1 61 31 58 1 62 31 59 1 63 31 60 1 @SUBSTRUCTURE 1 noname 1