NMPC 173-2,4-bis(1-phenylethyl) phenol (102877)
  -OEChem-10102317053D

 45 47  0     1  0  0  0  0  0999 V2000
    2.8187   -2.8022    1.1170 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5021   -0.6104   -0.6870 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4146   -1.4551   -0.5091 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3514   -1.4046   -0.1635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9903   -1.8163   -0.0698 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0563   -1.0751   -0.5634 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4610    0.8601   -0.2545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8157   -0.0757   -0.1080 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5605   -2.4655    0.7177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8207   -2.8671    0.7992 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6936   -0.7908   -2.2129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6382   -1.7896   -2.0058 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4743   -3.1966    1.1991 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9144    1.1870    1.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9730    1.7908   -1.1405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2621    0.1711    1.1903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7441    0.9678   -1.0310 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8773    2.5248    1.3947 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9360    3.1285   -0.7469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6370    1.4612    1.5656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1189    2.2579   -0.6556 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3882    3.4954    0.5206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5654    2.5045    0.6427 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4412   -0.9984   -0.2675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1069   -2.1325    0.0147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1139   -0.2607   -1.2590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6587   -3.4425    1.1794 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5407   -0.2001   -2.5793 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8057   -0.5187   -2.7935 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9025   -1.8433   -2.4400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9466   -1.2574   -2.6677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6621   -1.5498   -2.3138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4798   -2.8605   -2.1797 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6225   -4.0257    1.8859 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2954    0.4369    1.6869 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5982    1.5427   -2.1263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3219   -0.6317    1.9205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3902    0.8199   -2.0462 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2287    2.8104    2.3819 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5512    3.8842   -1.4254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9839    1.6535    2.5767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0599    3.0714   -1.3728 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7668   -3.5588    1.7259 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3580    4.5368    0.8274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8561    3.5092    0.9353 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 43  1  0  0  0  0
  2  4  1  0  0  0  0
  2  7  1  0  0  0  0
  2 11  1  0  0  0  0
  2 24  1  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  3 12  1  0  0  0  0
  3 25  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  2  0  0  0  0
  5  6  2  0  0  0  0
  5 10  1  0  0  0  0
  6 26  1  0  0  0  0
  7 14  2  0  0  0  0
  7 15  1  0  0  0  0
  8 16  2  0  0  0  0
  8 17  1  0  0  0  0
  9 13  1  0  0  0  0
 10 13  2  0  0  0  0
 10 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 18  1  0  0  0  0
 14 35  1  0  0  0  0
 15 19  2  0  0  0  0
 15 36  1  0  0  0  0
 16 20  1  0  0  0  0
 16 37  1  0  0  0  0
 17 21  2  0  0  0  0
 17 38  1  0  0  0  0
 18 22  2  0  0  0  0
 18 39  1  0  0  0  0
 19 22  1  0  0  0  0
 19 40  1  0  0  0  0
 20 23  2  0  0  0  0
 20 41  1  0  0  0  0
 21 23  1  0  0  0  0
 21 42  1  0  0  0  0
 22 44  1  0  0  0  0
 23 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
102877

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
35
1 -0.53
10 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 0.29
20 -0.15
21 -0.15
22 -0.15
23 -0.15
26 0.15
27 0.15
3 0.29
34 0.15
35 0.15
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.14
40 0.15
41 0.15
42 0.15
43 0.45
44 0.15
45 0.15
5 -0.14
6 -0.15
7 -0.14
8 -0.14
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 donor
1 11 hydrophobe
1 12 hydrophobe
6 4 5 6 9 10 13 rings
6 7 14 15 18 19 22 rings
6 8 16 17 20 21 23 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
3

> <PUBCHEM_CONFORMER_ID>
000191DD00000011

> <PUBCHEM_MMFF94_ENERGY>
73.1459

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.447

> <PUBCHEM_SHAPE_FINGERPRINT>
10006869 2 18193280908660219867
10165383 225 17898323612467142477
10366900 7 17896625945513844827
10764073 3 17700388314619116114
11221954 11 18198913693437446100
12156800 1 10822249792758224281
12160290 23 17390799121232972210
128993 33 18340219552095331621
13122387 1 16682889056599879169
13140716 1 18338233769681342017
13583140 156 18188495645282461251
13965767 371 17049918197140430387
14123250 116 18201726214375073409
14466204 15 18339069480692666296
14713325 29 17035330349673751420
14787075 74 17762330719224780343
14955137 171 18122071896553174115
15238133 3 17612325047456815055
17980427 23 17772441582976305146
18981168 100 18333730242984058331
192875 21 17977923997974158804
20465049 17 18124063176787935837
20510252 161 17542222805995002426
20567600 299 17621305845843844057
20587220 17 11074222892990104370
20600515 1 17629467597712620234
20715895 44 17827044554946450143
21041028 32 17397826778460751019
2132832 1 17981848009224611911
21524375 3 18054501676119266086
21665062 11 17977388226800535867
21864079 5 18130230346325075369
22749437 52 18267011937398091805
23557571 272 17616266109553542278
23558518 356 18267868461240034029
350125 39 18336273421911231067
35225 105 16444762772347576705
392239 28 18191603049684128467
474 4 18336541737113077119
5048184 11 18339370759157521037
5252454 2 18335997375910443261
526903 126 18196930196194036035
5895379 119 17702657744413701226
5939293 188 18124878962612432893
7226269 152 18265908964881029614
7832392 63 18341896234038790190
81228 2 17757570911422593419
9981440 41 18050267456614166362

> <PUBCHEM_SHAPE_MULTIPOLES>
467.46
6.61
4.62
1.69
2.55
0.38
0.38
4.42
-0.47
-1.54
-1.32
-0.05
-0.27
-0.51

> <PUBCHEM_SHAPE_SELFOVERLAP>
1016.663

> <PUBCHEM_SHAPE_VOLUME>
254.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
