From 5ff38c8165b5b2995514e8fd1bef29660eb5cf1e Mon Sep 17 00:00:00 2001 From: Geoff Hutchison Date: Mon, 1 Jan 2024 16:39:08 -0500 Subject: [PATCH] Add nitrosamine --- groups/nitrogen/groups.smi | 1 + groups/nitrogen/nitrosamine.cjson | 102 ++++++++++++++++++++++++++++++ groups/nitrogen/nitrosamine.png | Bin 0 -> 6155 bytes 3 files changed, 103 insertions(+) create mode 100644 groups/nitrogen/nitrosamine.cjson create mode 100644 groups/nitrogen/nitrosamine.png diff --git a/groups/nitrogen/groups.smi b/groups/nitrogen/groups.smi index f05bb68..9acad67 100644 --- a/groups/nitrogen/groups.smi +++ b/groups/nitrogen/groups.smi @@ -23,3 +23,4 @@ C(=O)N amide N=C(C)N amidine N=C(N)N guanidine C(=O)N(C)O hydroxamic acid +N(N=O)C nitrosamine diff --git a/groups/nitrogen/nitrosamine.cjson b/groups/nitrogen/nitrosamine.cjson new file mode 100644 index 0000000..a3db8d9 --- /dev/null +++ b/groups/nitrogen/nitrosamine.cjson @@ -0,0 +1,102 @@ +{ + "chemicalJson": 1, + "atoms": { + "coords": { + "3d": [ + -1.8256, + 0.6282, + 0.2452, + -1.4019, + 0.2572, + 0.9039, + -2.0272, + -0.7939, + 1.5122, + -1.3171, + -1.6188, + 2.1488, + -0.1472, + 0.7602, + 1.2712, + -0.1375, + 1.1186, + 2.3378, + 0.6195, + -0.0602, + 1.1944, + 0.2332, + 1.5969, + 0.6602 + ] + }, + "elements": { + "number": [ + 0, + 7, + 7, + 8, + 6, + 1, + 1, + 1 + ] + }, + "formalCharges": [ + 0, + 0, + 0, + 0, + 0, + 0, + 0, + 0 + ] + }, + "partialCharges": { + "Gasteiger": [ + 0.0, + 0.0, + 0.0, + 0.0, + 0.0, + 0.0, + 0.0, + 0.0 + ] + }, + "bonds": { + "connections": { + "index": [ + 0, + 1, + 1, + 2, + 2, + 3, + 1, + 4, + 4, + 5, + 4, + 6, + 4, + 7 + ] + }, + "order": [ + 1, + 1, + 2, + 1, + 1, + 1, + 1 + ] + }, + "properties": { + "name": "", + "totalCharge": 0, + "totalSpinMultiplicity": 2, + "totalEnergy": 0.0 + } +} \ No newline at end of file diff --git a/groups/nitrogen/nitrosamine.png b/groups/nitrogen/nitrosamine.png new file mode 100644 index 0000000000000000000000000000000000000000..3329487e798fe5fe580e9540b76b1c2822436d6f GIT binary patch literal 6155 zcmds*Ra{hEw7}1RfYKrYA}K9hf=GQx41$12cS?hF4GbxQ0s_)864H%Gw{*ua)C?uv z-Ehx$U+(LDxcA}Sbso<7omhLVwfA1@tbe$giUJWnH9i0UM2b*ZbpU{Xmk{7S7I+#b zmEs3axMoTUvcTQH$B(AGH~^q*Rh0cl!z*nE?W;qMy1?7_q@?(!kE44pFrX&jo?Iz4 z`9Caj@AOl|kR&kA*C}rp8lNHY7Y;5q!Njj;*M$FhpjtJ(M6+ zh7tI?vSL{06572ym?GRiKTi+r&bPpq{)Fe|=7v9F<1wfmX>XTdjZ1&&np<2vFgfYb z7KG#I=m@A87^Ed9bHw#tUthPkw|j{j+1c6o_*^#mo*5V#Qt}$v+u14I@9pVf=i>TR zUjF&>=l#ROv7M}OdRF-D5yBmf``UedBr_rczd!@De`;i8VQb5GYqI1Kn~Iyedv#4s zVnV{@`8m*vGKQn)=D6bDfCIdJ`xcExkB^T#ⅅAS7T%9hK96MRP1Eo#PpJL)BlRD zk&&cn`@N@6Q_EUz>zkXK8yXriGc&8Iz|W4BI=^U_8SU)uCP0~2R#qSo2sbzP-R)Tm zy@U^Q{2RGvqe=YcT~V}GXwUg@*=NbhlXG*hyIVhF<9X0g*R>&cPft%bx9{=sZ_~xx zC-UFb8~OV{L;`DLdM!XrWZ|-`ao~4>(&dh5F+stq&CSi--QC$5Cv0gAjfshZ_r5+p zg@uLSZ80&iIW!u6lsXRp?|)QQk^yGs<_ght=!uDmv9b0>GHPmSQc?iG!ND2WIz2tL zLzUtLfZ?+2jOWy@ud8!+bDKaSHMOGJXJ5Y(0=51(V$t2$03{`*m6er}l2W*AY<#>s7)eRQ9vG3;RaS~GM~8*}JLd~0%YWEn`$FD^hO7nhfP z76PkGbTl*r8fyn$7Z(?ik&#hRQFL^42?+_H1LAahmnT~=NksDD*C&F&!u7?GgoMQH z?JZVdz=ffn-gAmC4)*qqO-;14v~0>r3^CAB!-m}A_UmTYg^PkhSYBRUdU|?kLMmqI zp^O_E7n>=r*Tuz!PTXr@W21L_6-!#~UkOc5H~jdqT$%w02qU3iU0nsI_VVgVu%XVS zuJOl@ADNkLXmt9t1OQa%7#JAX+t@szp|LkLjfst|bl;kM%&9eyEZ7Z7XJ;sfmWBp1 z#h3K7v|LrhP%%wPN(w#!!CPfzFeJq#C6FI^d2CWrE!EXXaOrn+1Q+ONYPw&YI{5nf z!r|~okK(NAa|j{0(k(eTIrek4&YcmDUwLegxa;Q!q)PvfCe0tl%F6cJJAMO$wC-q9 zJ(F&oOSxwkmd*#fufbRm+b&T5Z|3c2(yXl)3^{_exc^lZKA~PZ`b*M?-wz`R))8+t zzJMk1V^i>cTDSh_`gHQ^R}~{V*l~=lkSNt}N80)X9m1_ij!)QF42-6-GxC&K$zddl z%7hS;6LT9y$%_y-cNtqtQ}Tk=9)PHz8VZNCk#-Vx8CwuDdYRWAYWv9Wi{8KyN= zBr=ludEwpaNS2(QuIrO}|5WLL;rw?wg|_8-wGVRKX+#2vX#$qakn6S1A6E%sw=a`Y zNz|s=AYKLjO`1pcF0B_rf@m>c?j%Et$-XY;|(9BOnWPFlLI=JiP#BbTypN(M0w4$Z3F zwvjIp7M4c#7OJBotlo~uQU@=96soKdS>Ny)CLVUNJ@-I7!}b_)_g4)ym7LOkdt+jj zMRl{mHr1$`N0jwo3z(RYRt&d2j#F)I59)wnVK1&EYGyxvOtY!pI!rQIrX9)3(pGH; 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