21933448
  -OEChem-04252400363D

 45 45  0     0  0  0  0  0  0999 V2000
   -3.7902    1.6096    0.5839 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4874    2.2164    0.8913 O   0  5  0  0  0  0  0  0  0  0  0  0
   -4.3402    2.0137   -0.7191 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7679    1.6634    1.6801 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7250    0.0362   -1.3510 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7060    0.2558   -0.1972 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2669    0.3095   -0.9690 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1476   -0.0078   -0.6381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7166    0.0654   -2.1188 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1343    0.2480    0.5036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1745    0.3311   -1.7236 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5716   -0.0489    0.0704 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5977    0.1682    1.1847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6884   -0.5861   -0.6424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4259   -0.0957    0.4352 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0305   -0.1011    0.7515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4129   -1.9503   -0.7357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8881   -0.9697    1.4195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8750   -2.8241    0.2486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6125   -2.3338    1.3260 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8142   -0.9975   -1.7075 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0008    0.6860   -2.1910 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6146    1.2860    0.1675 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4468   -0.4074    0.6367 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1742    1.3486   -0.6295 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0119   -0.3254   -0.1129 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2410   -1.0454   -0.9812 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3975    0.6381   -1.4886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5821   -0.9448   -2.5195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4607    0.7440   -2.9432 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0578    1.2915    0.8322 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8748   -0.3822    1.3628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2077    1.3891   -1.4674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8141    0.2037   -2.6061 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6387   -1.0870   -0.2784 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8299    0.5890   -0.7841 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5269    1.2009    1.5467 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3554   -0.4829    2.0330 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1486   -1.1366    0.4171 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7185    0.0690    1.5853 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3204    0.5606   -0.0708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8651   -2.3705   -1.5729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4582   -0.6286    2.2780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6655   -3.8872    0.1733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9715   -3.0147    2.0922 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1 15  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6  8  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7  9  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 10  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 11  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 12  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 14  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 13  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 16  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 15  1  0  0  0  0
 14 17  2  0  0  0  0
 15 18  2  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 17 19  1  0  0  0  0
 17 42  1  0  0  0  0
 18 20  1  0  0  0  0
 18 43  1  0  0  0  0
 19 20  2  0  0  0  0
 19 44  1  0  0  0  0
 20 45  1  0  0  0  0
M  CHG  1   2  -1
M  END
> <PUBCHEM_COMPOUND_CID>
21933448

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 1.46
11 0.14
14 -0.14
15 -0.01
17 -0.15
18 -0.15
19 -0.15
2 -0.82
20 -0.15
3 -0.82
4 -0.82
42 0.15
43 0.15
44 0.15
45 0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 16 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 acceptor
4 1 2 3 4 anion
6 14 15 17 18 19 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
1

> <PUBCHEM_CONFORMER_ID>
014EAD8800000001

> <PUBCHEM_MMFF94_ENERGY>
25.9317

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.515

> <PUBCHEM_SHAPE_FINGERPRINT>
11036077 4 18187649106843395115
11089746 13 12607402200919215674
11315181 36 18336820978770078244
11370993 144 18341616966949680342
12035758 1 18057351490674604745
12091667 2 17917704721890436916
12596602 18 18261391191777296632
12616971 3 17168150044354135430
13941219 33 17095799915239559424
14844126 61 18338238279624479899
15183329 4 16153702142551660394
15348495 7 18340484565037130512
15716309 27 17022902346559238196
15880784 105 17531530991991967036
17093844 174 18272362088533546306
17780758 139 18334856125737327528
17844677 252 18272088357488703180
20281389 69 16343699955044054086
21033648 29 17417266367403984405
21150785 3 8646764509404530688
21307412 95 11603404117424890089
21401589 2 17559412270789894737
21403212 168 17894632501300607677
22288116 15 9943518635888461392
23466295 7 14708638293267203299
23522609 53 17387158445639970852
2838139 119 12751238130110872074
312425 54 18335421236639833578
328310 630 14764060234012645898
4169191 19 14764052537663477298
484985 159 17240474853930313883
4938544 92 18260263010625758324
5364581 5 18199743816575434520
58260988 114 16371305414809686155
6431902 208 15502369020351540882
9953998 17 18333728014418440112
9981440 41 17845941728038494031

> <PUBCHEM_SHAPE_MULTIPOLES>
397.83
18.91
2.17
1.7
58.38
0.78
0.27
0.02
-9.87
-5.25
-0.65
-1.21
-0.25
-0.31

> <PUBCHEM_SHAPE_SELFOVERLAP>
775.449

> <PUBCHEM_SHAPE_VOLUME>
239.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$