54439048
  -OEChem-04262419583D

 37 39  0     0  0  0  0  0  0999 V2000
    3.3273   -2.0278    0.7866 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5508    0.3863   -0.5813 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.4696    2.2920    0.8016 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1470    2.6863    1.2054 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1033    0.4456   -1.3920 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2441   -0.6173    0.6123 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0959   -0.6036   -0.9762 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7177   -2.4899    0.3760 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2202   -1.6068   -0.5871 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6929    1.9289   -1.0316 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3029    2.5086   -0.3172 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2266   -0.7287   -0.3212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7739    1.7555    0.5635 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7667    2.4048    0.0700 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9504   -3.5568    0.8705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0919   -1.8008   -1.0707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3851    0.9566    1.5298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4237    2.0100   -0.6442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3449   -3.7264    0.3752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8613   -2.8609   -0.5829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2964    0.6667    0.0808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6463    0.4121    1.2884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6850    1.4655   -0.8855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6121    0.1001   -0.1702 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4366    2.7132   -1.2049 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1509    1.7871   -1.9710 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1375    3.5155   -0.7161 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1131    1.7696   -1.1025 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3469   -4.2363    1.6187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5050   -1.1307   -1.8192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8822    0.7538    2.4714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9931    2.6482   -1.4102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9559   -4.5456    0.7451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8714   -3.0070   -0.9555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1049   -0.2086    2.0536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1580    1.6933   -1.8367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9906    0.0586   -1.5512 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 10  1  0  0  0  0
  2 12  1  0  0  0  0
  3 11  1  0  0  0  0
  3 13  1  0  0  0  0
  4 14  2  0  0  0  0
  5 24  1  0  0  0  0
  5 37  1  0  0  0  0
  6 24  2  0  0  0  0
  7  9  1  0  0  0  0
  7 12  2  0  0  0  0
  8  9  1  0  0  0  0
  8 15  2  0  0  0  0
  9 16  2  0  0  0  0
 10 14  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 14  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 13 17  2  0  0  0  0
 13 18  1  0  0  0  0
 15 19  1  0  0  0  0
 15 29  1  0  0  0  0
 16 20  1  0  0  0  0
 16 30  1  0  0  0  0
 17 22  1  0  0  0  0
 17 31  1  0  0  0  0
 18 23  2  0  0  0  0
 18 32  1  0  0  0  0
 19 20  2  0  0  0  0
 19 33  1  0  0  0  0
 20 34  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 22 35  1  0  0  0  0
 23 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54439048

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
33
1 -0.08
10 0.29
11 0.34
12 0.43
13 0.08
14 0.45
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.29
20 -0.15
21 0.09
22 -0.15
23 -0.15
24 0.63
29 0.15
3 -0.36
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
37 0.5
4 -0.57
5 -0.65
6 -0.57
7 -0.57
8 0.04
9 0.23

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
3 5 6 24 anion
5 1 7 8 9 12 rings
6 13 17 18 21 22 23 rings
6 8 9 15 16 19 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
3

> <PUBCHEM_CONFORMER_ID>
033EAC8800000001

> <PUBCHEM_MMFF94_ENERGY>
59.0565

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.808

> <PUBCHEM_SHAPE_FINGERPRINT>
104564 63 17548427350405753076
1100329 8 18411417345620764266
11014199 57 17475518278774884615
12156800 1 17624381544648291130
12553582 1 17257946887984432166
12592029 89 18409729594882121409
128993 33 10444776043445891171
13140716 1 18268706289754631008
1361 2 18263078989091160397
14117953 113 17765430950892795495
14178342 30 17839744759839212416
14787075 74 18343302595684510663
17138139 8 17700111482090478815
17492 54 18409455781921013638
19591789 44 18410857697806162047
19930381 70 18264206920168809089
20715895 44 17325195240012280029
20905425 154 17766848599264585830
21421861 104 18052842255254173665
22393880 68 18268434542283117532
23559900 14 18047180856754609905
238 59 18335708208567722800
3052486 1 18047193235272558068
3298306 158 18408878560071082789
338550 245 18118970431927396677
392239 28 18339935891117476131
463206 1 18342173422981011157
484989 97 18264783214517670874
6287921 2 17344642421978047335

> <PUBCHEM_SHAPE_MULTIPOLES>
473.15
8.3
4.45
1.24
6.34
2.46
0.11
-2.37
-1.13
-2.88
0.59
0.27
-0.16
-0.21

> <PUBCHEM_SHAPE_SELFOVERLAP>
996.656

> <PUBCHEM_SHAPE_VOLUME>
267.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$