86598
  -OEChem-10101916243D

 37 39  0     1  0  0  0  0  0999 V2000
   -1.9283    0.8546   -0.4825 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1950   -0.0098    0.0804 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4471    3.3335   -0.2531 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5082    3.5005   -1.4331 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2175    2.5013    0.9372 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1665   -1.3179   -0.4899 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1448    0.0219    2.1773 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6353    1.3331   -0.7765 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3413    1.0802    0.3455 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6563    2.8284   -0.8732 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1351    2.3503    0.3928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0648   -0.5003   -0.3634 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1952   -0.2352    0.9844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4685   -0.8738   -0.0557 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3821   -0.8436    0.3320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9463   -2.0912   -0.4957 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6343   -0.5835    0.8501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2514    0.0078    0.6613 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1961   -1.6504   -0.7718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2649   -2.4422   -0.2064 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7494   -1.1552    0.2374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5699   -0.3435    0.9506 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3113   -2.2220   -1.3845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0766   -1.5686    0.5168 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5879   -1.9744   -0.8798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2888    0.9319   -1.7371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1745    0.9393    1.3035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3251   -2.7784   -1.0622 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7728    0.0556    1.7170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8762    0.9611    1.0212 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2119   -1.8684   -1.1756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6598   -3.3958   -0.5447 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7435   -0.9618    0.6296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2015    0.3353    1.5163 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1857   -2.8624   -2.2528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1031   -1.8422    0.7426 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4561   -2.4200   -1.3565 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 12  1  0  0  0  0
  2  9  1  0  0  0  0
  2 13  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  2  0  0  0  0
  6 12  2  0  0  0  0
  7 13  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 26  1  0  0  0  0
  9 11  1  0  0  0  0
  9 27  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  2  0  0  0  0
 14 18  1  0  0  0  0
 15 17  2  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 16 28  1  0  0  0  0
 17 21  1  0  0  0  0
 17 29  1  0  0  0  0
 18 22  2  0  0  0  0
 18 30  1  0  0  0  0
 19 23  2  0  0  0  0
 19 31  1  0  0  0  0
 20 24  2  0  0  0  0
 20 32  1  0  0  0  0
 21 25  2  0  0  0  0
 21 33  1  0  0  0  0
 22 24  1  0  0  0  0
 22 34  1  0  0  0  0
 23 25  1  0  0  0  0
 23 35  1  0  0  0  0
 24 36  1  0  0  0  0
 25 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
86598

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
35
1 -0.43
10 0.66
11 0.66
12 0.63
13 0.63
14 0.09
15 0.09
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.43
20 -0.15
21 -0.15
22 -0.15
23 -0.15
24 -0.15
25 -0.15
28 0.15
29 0.15
3 -0.3
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
37 0.15
4 -0.57
5 -0.57
6 -0.57
7 -0.57
8 0.34
9 0.34

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
5 3 8 9 10 11 rings
6 14 16 18 20 22 24 rings
6 15 17 19 21 23 25 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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>
0001524600000002

> <PUBCHEM_MMFF94_ENERGY>
66.1763

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.528

> <PUBCHEM_SHAPE_FINGERPRINT>
10764073 3 16339229142448162441
11140007 195 18060138738906316867
11954058 11 18341053037949508807
12107183 9 18271257023777015713
12128747 34 16700906968465767627
12403259 327 16128371648524686899
12553582 1 18261379057940829835
12596602 18 15267334158717924102
12633257 1 14764340552720260227
12769317 202 8358269094246278823
12788726 201 17969218949721185827
12841375 25 18408886243392756084
13009979 54 18270974522139727337
13402501 40 18272091573897592350
13533116 47 18127409171624698867
13540713 4 18265591274086632916
13583140 156 14692276361966123519
13673619 4 18201723929552724602
14251740 57 18268428117376032691
14251764 30 18411140203776087930
14341114 176 18060706099870668691
14347332 77 18117556232905890570
14739800 52 17058366127244950249
15081414 286 18190738824627830565
15475509 84 17775011176047561025
173720 79 12031496649641122805
17492 89 18050570935331416987
17818456 19 18131362916680099761
1813 80 18335422378420288445
18222031 100 18336537300791993211
19141452 34 17989202659545641751
19319366 153 17385433341554956218
20739085 24 18337111288716322469
21033648 29 17489010583891368931
22182313 1 18193248919411184212
22849341 161 18337408101258676161
22950370 63 18410298003496194238
2297311 6 18338525140431702766
23557571 272 18339360752463164528
23559900 14 18266456684769525771
2838139 119 11314310572293103026
314173 85 18409163303486133767
3388396 114 16879663490630781268
3421961 26 18341331196799737120
437815 12 18343585122885919531
4409770 3 18044087948422469141
469060 322 18190473679095193512
5104073 3 18058159519878199722
57527585 103 16047064632246496878
7237137 82 17822290128675384381
7970288 3 18335135392922474739
9841814 1 17969205888736409041

> <PUBCHEM_SHAPE_MULTIPOLES>
473.4
13.28
3.51
1.23
3.53
3.06
-0.18
-13.51
-1.32
0.22
1.35
-0.67
0.17
1.32

> <PUBCHEM_SHAPE_SELFOVERLAP>
1042.333

> <PUBCHEM_SHAPE_VOLUME>
253.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$