3514
  -OEChem-05092404563D

 38 37  0     1  0  0  0  0  0999 V2000
   -2.0729    2.0211    0.8477 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.5490    0.6502   -2.0767 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6038   -1.7121    0.6103 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6953   -1.1479    2.0356 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9589   -1.8898    0.3052 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9073   -0.3164    0.6991 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0602   -2.2702    0.7295 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0764    4.2121    1.1989 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2528    0.0337   -0.2505 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3908    0.7259   -0.4491 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1261   -1.1167   -1.0360 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6678    3.5149    0.2649 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9629    0.4891   -0.6608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0305    0.0891   -0.9116 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6363    0.1749    0.0338 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1641    0.4143    0.2884 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4453    0.3224   -0.8979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6533    1.4858   -0.8433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9299   -1.0058   -0.3416 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3375   -0.9856    0.8494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1327   -2.0971   -0.7020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1321   -1.5919    0.3065 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9092    1.4931   -1.1025 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0980   -0.2116   -1.4962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8658   -0.1564   -1.9692 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4907    0.8492    0.8860 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6315   -0.8551    0.4072 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0599    1.1275    1.1136 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2733   -0.2075    0.7366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9487    2.2092   -1.2729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5629    1.5163   -1.4543 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1789    0.7572    0.1969 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3188    1.6593   -0.8523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3093   -0.5046   -1.8250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6478   -2.9895   -0.2956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6636   -2.3437   -1.6257 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7997   -2.0582    2.3862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5704   -0.0112    1.3544 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 18  1  0  0  0  0
  2 17  2  0  0  0  0
  3 19  2  0  0  0  0
  4 20  1  0  0  0  0
  4 37  1  0  0  0  0
  5 20  2  0  0  0  0
  6 22  1  0  0  0  0
  6 38  1  0  0  0  0
  7 22  2  0  0  0  0
  8 12  2  0  0  0  0
  9 14  1  0  0  0  0
  9 17  1  0  0  0  0
  9 29  1  0  0  0  0
 10 16  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 19  1  0  0  0  0
 11 21  1  0  0  0  0
 11 34  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 14 25  1  0  0  0  0
 15 17  1  0  0  0  0
 15 26  1  0  0  0  0
 15 27  1  0  0  0  0
 16 20  1  0  0  0  0
 16 28  1  0  0  0  0
 18 30  1  0  0  0  0
 18 31  1  0  0  0  0
 21 22  1  0  0  0  0
 21 35  1  0  0  0  0
 21 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3514

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.04
10 -0.99
11 -0.73
12 -0.03
14 0.36
15 0.06
16 0.33
17 0.57
18 0.23
19 0.57
2 -0.57
20 0.66
21 0.36
22 0.66
29 0.37
3 -0.57
32 0.36
33 0.36
34 0.37
37 0.5
38 0.5
4 -0.65
5 -0.57
6 -0.65
7 -0.57
8 -0.16
9 -0.73

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
13

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 10 cation
1 10 donor
1 11 donor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 9 donor
3 4 5 20 anion
3 6 7 22 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
4

> <PUBCHEM_CONFORMER_ID>
00000DBA00000001

> <PUBCHEM_MMFF94_ENERGY>
28.0918

> <PUBCHEM_FEATURE_SELFOVERLAP>
61.017

> <PUBCHEM_SHAPE_FINGERPRINT>
12107183 9 17905604407353255680
12236239 1 18113618992912955388
12596602 18 18333730217462213704
12788726 201 18339093669252073213
12930653 34 18200314307979256895
13073987 5 18411975846251837112
13533116 47 18115026419763436156
13540713 4 17702120066116376597
13583140 156 17417512632840071830
14178342 30 18339366245040612420
17844677 252 18342460348825244732
19784866 240 17603587443157137823
200 152 17967809483162263239
20645477 70 16298662871943235094
20871999 31 8502361231337794708
21065198 48 18335139774547888180
22182313 1 17274273746409194492
23402539 116 18412822521291288255
23557571 272 17845949462958349420
23559900 14 17751920465844269004
25147074 1 18115042873572748772
312423 11 18187090555079007484
4409770 3 18411130309046826357
5104073 3 18338785729488660544
57724786 102 15266485370770238266
633830 44 12895068548843383884
7226269 152 18410855469435586157

> <PUBCHEM_SHAPE_MULTIPOLES>
395.59
14.86
3.15
1.32
12.72
3.57
-0.01
-8.05
4.14
-5.6
1.26
0.55
0.08
-1.56

> <PUBCHEM_SHAPE_SELFOVERLAP>
762.186

> <PUBCHEM_SHAPE_VOLUME>
239.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$