63238532
  -OEChem-04242412523D

 43 44  0     1  0  0  0  0  0999 V2000
    3.6242    1.0721    1.7877 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1161    1.9825   -1.5011 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4382    1.6460    0.9206 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4773   -2.3033    0.1285 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4577   -0.1464   -0.3343 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6613   -2.1778   -0.8001 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6582   -1.1651   -0.3478 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4228   -1.2249   -0.0869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2782   -3.5750   -0.9938 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6191   -1.3484    0.8574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9271   -0.0488   -1.1399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3224   -1.3345    0.8671 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5998   -0.2202    0.6590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8604    0.8978   -0.7173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2554   -0.3877    1.2898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5245    0.7285    0.4975 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1942    1.0147   -0.2027 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8860    1.8038    0.8856 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2274    1.3081   -1.2159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3942    2.0801   -2.7274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0726    1.3985    2.1739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2798   -1.9035   -1.7937 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9522   -3.1926   -0.0264 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861   -1.2320   -1.1230 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9442   -0.2523    0.0818 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1450   -2.2937    0.6707 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2761   -1.3835    1.8994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6288   -4.0076   -0.0499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5487   -4.2685   -1.4279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1359   -3.5276   -1.6747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3820    0.0335   -2.0740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1238   -2.1951    1.5004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7317   -0.5838    2.2442 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3246    2.7444    1.1877 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1041    0.6723   -1.0574 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8428    1.1179   -2.2230 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5501    2.3532   -1.1715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7213    3.0014   -3.2206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6363    1.2547   -3.4056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3168    2.1782   -2.5554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6714    0.4818    2.1490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3521    1.4039    2.9989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7665    2.2265    2.3528 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 18  1  0  0  0  0
  2 14  1  0  0  0  0
  2 20  1  0  0  0  0
  3 16  1  0  0  0  0
  3 21  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4 23  1  0  0  0  0
  5 13  2  0  0  0  0
  5 17  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 22  1  0  0  0  0
  7 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8 10  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 13  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 14  1  0  0  0  0
 11 31  1  0  0  0  0
 12 15  2  0  0  0  0
 12 32  1  0  0  0  0
 14 16  2  0  0  0  0
 15 16  1  0  0  0  0
 15 33  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 34  1  0  0  0  0
 19 35  1  0  0  0  0
 19 36  1  0  0  0  0
 19 37  1  0  0  0  0
 20 38  1  0  0  0  0
 20 39  1  0  0  0  0
 20 40  1  0  0  0  0
 21 41  1  0  0  0  0
 21 42  1  0  0  0  0
 21 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
63238532

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.08
10 0.18
11 -0.15
12 -0.15
13 0.2
14 0.08
15 -0.15
16 0.08
17 0.05
18 -0.11
19 0.18
2 -0.36
20 0.28
21 0.28
23 0.36
3 -0.36
31 0.15
32 0.15
33 0.15
34 0.15
4 -0.9
5 -0.57
6 0.41
7 -0.14
8 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 acceptor
1 3 acceptor
1 4 cation
1 4 donor
1 5 acceptor
5 1 5 13 17 18 rings
6 7 11 12 14 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
2

> <PUBCHEM_CONFORMER_ID>
03C4F18400000002

> <PUBCHEM_MMFF94_ENERGY>
52.597

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.526

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18341880927286959104
105312 117 18060140964005578214
11595378 159 16660639640137208052
12363563 72 8214137486362315570
12390115 104 18202013135264891899
12596602 18 15213021561587096888
12892183 10 16805603612134049003
13544653 18 8430310255818219594
13583140 156 16588569972808885852
1420 369 11169911680326109248
14341114 328 17095246942711555192
14848178 5 9943812175296379152
14950920 106 15864335927464529264
151778 21 18340204090371471130
15342168 16 18129664093515319107
15880784 105 13190334673867724904
17834072 32 18272653458703574050
18186145 218 17988640865534119186
18785283 64 18053670178783213003
20645477 56 18341052994857508254
21120745 212 17834967742557270751
21315763 87 12324245000976762576
21315764 119 14404912344784062113
21864079 5 17968365866817499268
22182937 141 18272365433690987211
23559900 14 16881335667317633487
23572383 38 10303808761972413572
27216 239 18259978275842358767
283562 15 18125708234883218199
312425 83 15482374448365831216
3187 122 17095526150024973621
392239 28 16298966340872871553
474 4 17916021270435208227
4921388 177 13110958768857637815
5252454 2 18411695491697276778
57724786 102 18268716017486336890
633830 44 17774441564483324527
7808743 9 18261674882856463222
9862522 239 18115012056875860028

> <PUBCHEM_SHAPE_MULTIPOLES>
414.32
12.52
2.98
1.99
14.54
1.97
0.5
-9.7
-2.15
-1.85
0.87
-1.69
-1.43
-0.15

> <PUBCHEM_SHAPE_SELFOVERLAP>
844.035

> <PUBCHEM_SHAPE_VOLUME>
244.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$