NMPC 278-2-Oxo-2-phenylethyl-3-methylbenzoate (570678)
  -OEChem-10132317273D

 33 34  0     0  0  0  0  0  0999 V2000
    0.4777    0.2468   -0.0372 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3717   -1.6272   -0.4296 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    2.3855    0.3944 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7927    0.6406    0.0167 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2861   -1.2126    0.2332 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0031   -0.6796    0.3591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2724   -0.2832   -0.0748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8698    0.6684    0.0644 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8093    1.4509   -0.4462 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3305   -0.4137   -0.2325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8374   -0.5002   -0.1651 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0921    0.9181   -0.5721 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4274    1.2085    0.1500 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5414   -2.6366    0.5952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7685    0.9866    0.2205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1530   -1.3447   -0.2837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1450    1.1950    0.3070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5295   -1.1362   -0.1973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0254    0.1337    0.0980 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2018   -1.3086    0.7370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0379    1.0647    1.0719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0616    1.4307   -0.6989 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6354    2.4881   -0.7170 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3349   -0.8164   -0.3339 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9053    1.5399   -0.9350 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3943   -3.0416    0.0401 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7508   -2.7201    1.6663 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6763   -3.2641    0.3550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1214    1.8415    0.3891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7915   -2.3432   -0.5151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5319    2.1836    0.5365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2155   -1.9625   -0.3599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0972    0.2959    0.1651 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 13  1  0  0  0  0
  2 11  2  0  0  0  0
  3 13  2  0  0  0  0
  4  6  1  0  0  0  0
  4  9  2  0  0  0  0
  4 13  1  0  0  0  0
  5  6  2  0  0  0  0
  5 10  1  0  0  0  0
  5 14  1  0  0  0  0
  6 20  1  0  0  0  0
  7 11  1  0  0  0  0
  7 15  2  0  0  0  0
  7 16  1  0  0  0  0
  8 11  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 12  1  0  0  0  0
  9 23  1  0  0  0  0
 10 12  2  0  0  0  0
 10 24  1  0  0  0  0
 12 25  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
 15 17  1  0  0  0  0
 15 29  1  0  0  0  0
 16 18  2  0  0  0  0
 16 30  1  0  0  0  0
 17 19  2  0  0  0  0
 17 31  1  0  0  0  0
 18 19  1  0  0  0  0
 18 32  1  0  0  0  0
 19 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
570678

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
155
69
29
107
130
167
109
95
103
117
98
68
56
168
10
101
2
97
4
121
126
9
131
106
136
13
170
43
90
3
152
36
21
94
32
47
48
62
5
78
80
72
12
70
173
8
110
116
93
151
120
172
67
153
108
129
35
135
160
85
163
42
39
118
75
139
115
79
57
82
40
30
158
119
76
31
122
112
24
87
7
161
22
154
148
169
15
49
84
171
147
34
45
128
26
141
33
46
28
38
60
81
11
19
16
96
102
50
137
52
134
63
92
54
18
71
123
159
64
61
17
58
27
145
88
6
37
89
23
113
164
162
83
125
20
25
165
86
44
53
74
142
114
111
55
175
73
91
104
66
65
99
156
51
177
127
176
133
157
59
124
100
41
132
140
105
146
143
77
138
149
174
144
14
150
166

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.43
10 -0.15
11 0.42
12 -0.15
13 0.63
14 0.14
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.57
20 0.15
23 0.15
24 0.15
25 0.15
29 0.15
3 -0.57
30 0.15
31 0.15
32 0.15
33 0.15
4 0.09
5 -0.14
6 -0.15
7 0.09
8 0.34
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 acceptor
1 3 acceptor
6 4 5 6 9 10 12 rings
6 7 15 16 17 18 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0008B53600000001

> <PUBCHEM_MMFF94_ENERGY>
52.7253

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.298

> <PUBCHEM_SHAPE_FINGERPRINT>
10595046 47 18410294752332551741
11796584 16 18059861679071863310
12107183 9 17834396717996209457
12236239 1 18411702084160800625
12516196 113 18201999936804004536
12596602 18 17489586796503262066
12788726 201 17918003745460369960
12916748 109 15430034353187977964
13073987 5 18412263943356182681
13167823 11 18411135857337366375
13533116 47 18412262818180233162
13551218 46 18411136896719614495
13785724 45 17836933295912744566
14251764 18 18413388752145938717
14341114 176 18334863835520063601
15183329 4 18411700967732995689
15196674 1 18411136930820467655
15242433 33 18409731776783211590
15250474 111 18270386304245558647
15324115 91 15430316868016552714
17349148 13 17418096533322131701
17834072 33 18411138056107199949
17844677 252 18409736166124243717
17857418 61 18413385440916245895
1813 80 17240202127305587452
19489759 90 15913333481402150619
20369508 70 18131630114790061272
20645477 70 18334575716282024794
21267235 1 18411143498611687198
21279426 13 18264486183311196189
21703447 108 17126180770325073931
220451 1 18412833499027093375
22950370 63 18408604751262796901
23402539 116 17989485234582216453
23522609 53 18194431980864027229
23536379 177 18409449176488198193
23557571 272 14548752689533843073
23559900 14 18270955868848970681
239999 70 18202570601193695476
300161 21 18342171193850714912
3004659 81 18335141964923199814
3014965 18 18260822653506894495
345986 75 18265038142448601784
4073 2 18041285477349377978
4214541 1 18412263943646293741
46194498 28 17240767311111429812
465052 167 18272937111571783606
5104073 3 18343021107769988683
522135 26 18334575746304279496
5281201 14 17386002845664439076
542803 24 18040998457638251637
559249 180 18341046329263209651
7164475 11 18261956224732035444
77779 3 18409167740108170725
90127 26 17167863041317145293
960060 61 18186810183876937932
9965369 4 18342176618673809505
9971528 1 18114179765286887476

> <PUBCHEM_SHAPE_MULTIPOLES>
373.4
15.42
2.04
0.69
6.82
0.43
0
2.78
-0.36
-1.73
0.2
-0.16
0.02
-1.03

> <PUBCHEM_SHAPE_SELFOVERLAP>
799

> <PUBCHEM_SHAPE_VOLUME>
206.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
