64046603
  -OEChem-04252410053D

 36 37  0     1  0  0  0  0  0999 V2000
    0.1525    0.8979   -1.6654 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4296    1.3652    0.2401 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4014    2.3803    0.1206 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6514   -0.5192    0.1372 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3123    1.5489   -0.4085 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9539    2.0844    0.0942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5514    0.0866   -0.0705 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2508    1.3810   -0.5345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3360   -0.7044   -0.9099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9860   -0.4647    1.0793 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3677    0.2713    0.0713 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7364    2.4238    1.2138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5554   -2.0465   -0.5994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2053   -1.8066    1.3899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9900   -2.5976    0.5505 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9322   -0.9953   -0.3024 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7254    0.4558    0.2773 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8549   -2.0240   -0.4565 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1908   -1.7369   -0.2271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3220    1.6488   -1.5023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8997    2.0517    1.1869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8647    3.1418   -0.1912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2796    2.1183   -0.3263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2383    3.3554   -0.1280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7828   -0.2867   -1.8082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3867    0.1136    1.7733 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6476    2.9458    0.9085 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8716    1.9716    2.2007 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9501    3.1782    1.2695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1666   -2.6622   -1.2527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7688   -2.2353    2.2873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1614   -3.6423    0.7928 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8811   -1.2214   -0.4545 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1498    1.4127    0.5593 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5379   -3.0209   -0.7409 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9499   -2.5051   -0.3323 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2  8  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3  5  1  0  0  0  0
  3 23  1  0  0  0  0
  3 24  1  0  0  0  0
  4 17  1  0  0  0  0
  4 19  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 20  1  0  0  0  0
  6  8  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  9 13  1  0  0  0  0
  9 25  1  0  0  0  0
 10 14  2  0  0  0  0
 10 26  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  2  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 15  2  0  0  0  0
 13 30  1  0  0  0  0
 14 15  1  0  0  0  0
 14 31  1  0  0  0  0
 15 32  1  0  0  0  0
 16 18  2  0  0  0  0
 16 33  1  0  0  0  0
 17 34  1  0  0  0  0
 18 19  1  0  0  0  0
 18 35  1  0  0  0  0
 19 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
64046603

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.57
10 -0.15
11 0.12
12 0.3
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 0.16
18 -0.15
19 0.16
2 -0.48
23 0.36
24 0.36
25 0.15
26 0.15
3 -0.99
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
4 -0.62
5 0.41
6 0.06
7 -0.14
8 0.57
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 3 cation
1 3 donor
1 4 acceptor
6 4 11 16 17 18 19 rings
6 7 9 10 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
03D1460B00000002

> <PUBCHEM_MMFF94_ENERGY>
64.5421

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.446

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 18268148832462916496
10616163 171 18411140208118281310
10670039 82 10591176099011721322
11578080 2 17130684228413476057
12363563 72 18336271239983441967
12500047 106 18264482901845957669
12506688 2 18342460339791912768
12553582 1 18192451846400044759
12596599 1 17845386465797314686
12633257 1 18270685246916623658
13544653 18 18411141363495833426
14115302 16 18189628154469135604
14223421 5 18340764961138513497
14251705 54 17975419332203858763
14251745 187 18335696143983612906
15352361 1 18338233868323567647
15422964 175 17975977880105432211
17357779 13 18335129942587201495
18186145 218 7925915893851097750
19141452 34 18337955575996582205
19591789 44 16967463067015380148
20281475 54 18408889529412217132
221490 88 18411984676430206488
23402539 116 16660647302748994580
23559900 14 18337943601496210440
23728640 28 18337115545139546235
238078 22 18268443351861960236
463206 1 17905885130432173215
4921388 177 17167875161566811027
5104073 3 18341888568160185050
5262128 65 17750803331522435649
81228 2 18188488086087688473
8809292 202 18337674100929973336
9709674 26 18410571803308064791

> <PUBCHEM_SHAPE_MULTIPOLES>
370.2
7.99
3.06
1.1
4.2
0.21
0.06
-4.07
-0.15
-1.25
0.37
-0.43
-0.02
0.86

> <PUBCHEM_SHAPE_SELFOVERLAP>
778.757

> <PUBCHEM_SHAPE_VOLUME>
206.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$