NMPC 1063-Galgravin (101749)
  -OEChem-12162303033D

 55 57  0     1  0  0  0  0  0999 V2000
   -0.1464   -1.2735   -1.1570 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9735    1.9423    1.5481 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9033    2.7108    0.0615 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1717    1.9487   -0.1533 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5147    1.7687    0.1999 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8226   -2.7758    0.4596 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5533   -2.2871    0.9252 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0896   -1.9235   -0.7982 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2096   -1.8643   -0.3885 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8919   -4.2674    0.1193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3795   -3.2712    1.7414 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1777   -0.8888   -0.6227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3540   -0.8937   -0.2324 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0779    0.0632    0.3917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1041    0.4782   -0.1558 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2809   -0.8858   -1.4763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6672   -1.3641   -0.1629 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0814    1.0183    0.5529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1623    1.3753   -0.0106 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2846    0.0693   -1.3152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7254   -0.4671   -0.0176 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1848    1.0214   -0.3006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4728    0.9026    0.0585 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5366    1.6010    2.8132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5366    3.1110   -0.0168 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2649    1.8826   -1.0669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1089    2.2688   -0.9964 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5700   -2.6016    1.2437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3948   -1.3995    1.5519 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3488   -2.5684   -1.6471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5520   -2.7384   -0.9584 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7329   -4.8825    1.0107 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1440   -4.5493   -0.6291 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8795   -4.5227   -0.2801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2866   -2.7932    2.1250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6890   -4.1371    1.1476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8087   -3.6312    2.6037 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2224    0.0829    1.0593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0696    0.7979   -0.2009 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3720   -1.6215   -2.2709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8774   -2.4289   -0.2202 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1117    0.0112   -2.0142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7437   -0.8424    0.0364 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6130    1.4244    2.7213 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0440    0.7146    3.2253 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3770    2.4394    3.4968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0931    2.8491   -0.9836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9539    2.7280    0.8280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5169    4.2035    0.0547 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9410    2.0629   -2.0976 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8220    0.9453   -0.9625 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9537    2.6924   -0.8041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5304    1.4490   -1.5867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3737    2.8206   -1.5906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9168    2.9511   -0.7184 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  2 18  1  0  0  0  0
  2 24  1  0  0  0  0
  3 19  1  0  0  0  0
  3 25  1  0  0  0  0
  4 22  1  0  0  0  0
  4 26  1  0  0  0  0
  5 23  1  0  0  0  0
  5 27  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 28  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  7 29  1  0  0  0  0
  8 12  1  0  0  0  0
  8 30  1  0  0  0  0
  9 13  1  0  0  0  0
  9 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 14  2  0  0  0  0
 12 16  1  0  0  0  0
 13 15  2  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 38  1  0  0  0  0
 15 19  1  0  0  0  0
 15 39  1  0  0  0  0
 16 20  2  0  0  0  0
 16 40  1  0  0  0  0
 17 21  2  0  0  0  0
 17 41  1  0  0  0  0
 18 22  2  0  0  0  0
 19 23  2  0  0  0  0
 20 22  1  0  0  0  0
 20 42  1  0  0  0  0
 21 23  1  0  0  0  0
 21 43  1  0  0  0  0
 24 44  1  0  0  0  0
 24 45  1  0  0  0  0
 24 46  1  0  0  0  0
 25 47  1  0  0  0  0
 25 48  1  0  0  0  0
 25 49  1  0  0  0  0
 26 50  1  0  0  0  0
 26 51  1  0  0  0  0
 26 52  1  0  0  0  0
 27 53  1  0  0  0  0
 27 54  1  0  0  0  0
 27 55  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
101749

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
165
129
121
141
86
12
15
153
145
139
118
21
78
67
40
160
64
14
63
140
6
97
150
137
42
69
158
71
102
29
55
107
18
68
103
138
111
94
164
148
122
33
133
95
44
81
7
65
30
84
154
39
123
34
119
20
132
59
24
110
108
161
48
23
146
89
115
147
57
92
36
77
62
113
98
120
114
162
2
31
142
5
96
50
151
156
109
159
25
80
127
45
87
52
60
126
10
157
79
32
125
105
46
54
85
124
93
1
128
90
53
91
49
135
4
116
8
58
143
88
38
106
17
101
100
22
83
155
134
76
152
3
11
99
163
13
19
144
74
131
112
41
72
37
117
61
47
73
82
35
9
136
43
130
27
51
16
66
104
70
28
56
75
149
26

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.56
12 -0.14
13 -0.14
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 0.08
19 0.08
2 -0.36
20 -0.15
21 -0.15
22 0.08
23 0.08
24 0.28
25 0.28
26 0.28
27 0.28
3 -0.36
38 0.15
39 0.15
4 -0.36
40 0.15
41 0.15
42 0.15
43 0.15
5 -0.36
8 0.42
9 0.42

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
5 1 6 7 8 9 rings
6 12 14 16 18 20 22 rings
6 13 15 17 19 21 23 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
00018D75000000A5

> <PUBCHEM_MMFF94_ENERGY>
117.3146

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.608

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 17472425820812773291
10498660 4 18410576163037720853
10670039 82 18408886269706327516
11112241 14 17130120213303358273
12403259 327 14707793752372959917
12403259 415 18059012907666255408
12596602 18 17023465368941762176
12769317 202 18343298128533335591
12892183 10 13623525762157478575
13402501 40 18272936059146754448
13617811 41 18336259068822364957
13726171 33 18118985812612394400
13878862 14 17900801779265601269
13965767 371 17530960285237769990
14114211 68 18265357043575202309
14347329 18 18338803420206069632
14466204 15 18268705014191860546
14848178 96 18410857629329414901
14931854 50 18060144189204712164
15238133 3 18339350955727269336
15297060 5 18340222859346964412
18608769 82 18267876158159551771
21033648 29 18271242845631002936
21133410 127 17896040949314881628
21223535 225 16558484006115758288
21756936 100 18338231686859723302
221357 26 17916872313582902212
23559900 14 18411140190700697647
2838139 119 18201993352434302620
34934 24 18339921524942033191
350125 39 18189898599927554038
3524813 1 18202561812899524800
469060 322 18117019830334580899
474 4 17968671427691380527
508706 21 18055628675443083234
5104073 3 18115598024482375203
6442390 28 18408890650314512966
67856867 119 18190175690106866459
7288768 16 17967817154264270579
7808743 9 18263084465089605500
84936 182 18266463096370072402
9981440 41 18333737943723848739

> <PUBCHEM_SHAPE_MULTIPOLES>
526.3
12.01
4.25
1.48
1.05
2.35
0.88
-12.2
-2.63
1.06
0.9
-1.86
-0.2
1.28

> <PUBCHEM_SHAPE_SELFOVERLAP>
1116.649

> <PUBCHEM_SHAPE_VOLUME>
297.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
