624
  -OEChem-04252402153D

 34 35  0     1  0  0  0  0  0999 V2000
    4.4300   -1.2453    0.2850 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.3706    0.2223    0.1988 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2903    3.0831    0.0780 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9555   -0.7804   -0.1932 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2925    1.4791    1.5306 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6713   -0.4130    1.6504 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4018   -0.5080   -0.7766 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6222   -2.7296    0.3957 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9708    0.2095    0.1279 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2721   -0.3462    0.6030 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2694   -2.2188   -0.3493 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8042    2.2391   -0.9585 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2588    0.7963   -0.7788 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6934    2.1011   -0.8063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8088    1.0369    0.2761 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6936    0.6078   -0.3225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8950   -0.9068   -0.6923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1905    0.4969    0.7933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9232   -1.7303   -0.8873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1826   -1.3938   -0.1739 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1116    2.6588   -1.9205 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0906    0.2318   -1.7049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2040    3.0251   -0.5171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1292    1.7525   -1.7507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8136    1.5057    1.2672 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8483    1.0760    0.6547 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3828    1.0503   -1.0479 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9176    3.9694   -0.0682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9621   -1.0991   -1.2084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8726   -2.5972   -1.5324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2316   -3.0388   -0.9458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1492   -2.0272    0.1178 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4860   -0.5802    2.1703 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3624   -0.7054   -0.7571 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  1  8  2  0  0  0  0
  2 13  1  0  0  0  0
  2 15  1  0  0  0  0
  3 12  1  0  0  0  0
  3 28  1  0  0  0  0
  4 16  1  0  0  0  0
  5 18  2  0  0  0  0
  6 33  1  0  0  0  0
  7 34  1  0  0  0  0
  9 15  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
 10 18  1  0  0  0  0
 10 20  2  0  0  0  0
 11 20  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 21  1  0  0  0  0
 13 16  1  0  0  0  0
 13 22  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 14 24  1  0  0  0  0
 15 25  1  0  0  0  0
 16 26  1  0  0  0  0
 16 27  1  0  0  0  0
 17 19  2  0  0  0  0
 17 29  1  0  0  0  0
 19 20  1  0  0  0  0
 19 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
624

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 1.51
10 -0.66
11 -0.85
12 0.28
13 0.28
15 0.58
16 0.28
17 -0.04
18 0.84
19 -0.14
2 -0.56
20 0.49
28 0.4
29 0.15
3 -0.68
30 0.15
31 0.4
32 0.4
33 0.5
34 0.5
4 -0.55
5 -0.57
6 -0.77
7 -0.77
8 -0.7
9 -0.47

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 10 donor
1 11 donor
1 2 acceptor
1 3 acceptor
1 3 donor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 8 acceptor
4 1 6 7 8 anion
5 2 12 13 14 15 rings
6 9 10 17 18 19 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

> <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>
0000027000000003

> <PUBCHEM_MMFF94_ENERGY>
18.1653

> <PUBCHEM_FEATURE_SELFOVERLAP>
60.98

> <PUBCHEM_SHAPE_FINGERPRINT>
11045977 3 17346594162601918546
11046707 91 18411698768372084573
11578080 2 18268127886240834209
12553582 1 18335420158196717310
12633257 1 17489599943250436257
12839892 36 17346321544106872247
12892183 10 17704349948943973826
13533116 47 18268993274973896299
13544653 18 18113902632996320836
13583140 156 16200147647273754024
13828863 39 16627684120210463488
14178342 30 17987813916451088695
1420 369 18408319978104871114
15342168 16 11167947982576264379
15342816 4 18410303505897784262
15442244 35 18340775917916635693
15537594 2 18262812765479806322
17492 89 18194404613775125899
17780758 139 17987230037243639530
1813 80 18113898264914659500
18222031 100 18410291423885657318
19141452 34 18340771421027607569
19784866 240 18335422400275212511
20281475 54 18410013204710486828
20291156 8 18335137562191259830
204376 136 11959730477497394116
20645477 70 17969215805757625925
21033648 29 15195290772399357768
22079108 93 11527947893804704453
2255824 54 18119256296519277348
22950370 63 18410299077781246342
23402539 116 18259983734803729822
235170 7 15140965028416679602
23557571 272 16343165596224017041
23559900 14 18201715206157759025
25147074 1 18268167485749138789
314194 84 18334304183827472514
3421961 26 18337668736579143684
351380 3 18407479959848127630
5104073 3 18057336170283712155
559249 180 18410009897670259719
56633871 153 18196660596665346603
573450 72 18272656740158749849
76465 3 18407757040714098214
7970288 3 18334571335052159354
9981440 41 17329424459395284929

> <PUBCHEM_SHAPE_MULTIPOLES>
359.41
10.79
2.73
1.08
4.87
0.59
0.22
-9.2
1.69
0.49
-0.32
0.03
0.17
-1.34

> <PUBCHEM_SHAPE_SELFOVERLAP>
735.231

> <PUBCHEM_SHAPE_VOLUME>
208.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$