49792712
  -OEChem-05062420563D

 51 54  0     1  0  0  0  0  0999 V2000
   -1.5320   -3.4507    0.4143 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4270    2.6585    0.4301 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8814    0.6689   -0.1977 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9722   -0.7621    1.3976 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2335    3.6867   -1.3470 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1622   -1.5525    0.5175 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1777    1.4989    1.2635 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7002    1.0771    1.1451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2934    1.8985   -0.0129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2931    2.7794   -0.3587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5684    1.8371    2.6978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1025    0.4403    0.7240 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8898    1.9234   -0.7214 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9841    1.0337   -0.4044 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0090    2.8411   -1.7638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0656    3.6892   -2.0327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7625   -1.9317    1.0877 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9540    1.4226    0.5196 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0696   -0.2141   -1.0217 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0950   -0.6840    0.2084 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0095    0.5638    0.8261 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1251   -1.0730   -0.7155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0846   -2.8138    0.0732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5467   -3.2118   -1.1620 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2556   -2.8543   -0.1133 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1757   -1.1581    1.4757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6140   -4.0510   -1.8372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4745   -4.2623   -1.0925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1215    1.3668    2.0291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5523    0.0110    0.9523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6376    2.0696    2.7683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3529    1.0213    3.3952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0343    2.7304    3.0415 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9130    2.9103   -2.3615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2876   -0.8520    2.1421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0056    4.4169   -2.8358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9197   -2.4826    2.0214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7430   -1.6127    0.7165 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9011    2.3918    1.0103 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3205   -0.5329   -1.7430 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7381    0.9122    1.5513 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1465   -2.0327   -1.2222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5067   -2.9171   -1.5662 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3839   -3.4736    0.1258 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3533   -2.7612   -1.2007 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1354   -3.4091    0.2315 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7057   -0.2584    1.1437 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7383   -0.9831    2.4649 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9359   -1.9367    1.6046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7706   -4.4777   -2.8193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6108   -4.8539   -1.3613 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  1 28  1  0  0  0  0
  2  7  1  0  0  0  0
  2 10  1  0  0  0  0
  3 12  2  0  0  0  0
  4 12  1  0  0  0  0
  4 17  1  0  0  0  0
  4 35  1  0  0  0  0
  5 10  2  0  0  0  0
  5 16  1  0  0  0  0
  6 20  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  2  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 18  2  0  0  0  0
 14 19  1  0  0  0  0
 15 16  2  0  0  0  0
 15 34  1  0  0  0  0
 16 36  1  0  0  0  0
 17 23  1  0  0  0  0
 17 37  1  0  0  0  0
 17 38  1  0  0  0  0
 18 21  1  0  0  0  0
 18 39  1  0  0  0  0
 19 22  2  0  0  0  0
 19 40  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 41  1  0  0  0  0
 22 42  1  0  0  0  0
 23 24  2  0  0  0  0
 24 27  1  0  0  0  0
 24 43  1  0  0  0  0
 25 44  1  0  0  0  0
 25 45  1  0  0  0  0
 25 46  1  0  0  0  0
 26 47  1  0  0  0  0
 26 48  1  0  0  0  0
 26 49  1  0  0  0  0
 27 28  2  0  0  0  0
 27 50  1  0  0  0  0
 28 51  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
49792712

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
35
1 -0.08
10 0.39
12 0.57
15 -0.15
16 0.16
17 0.48
18 -0.15
19 -0.15
2 -0.36
20 0.1
21 -0.15
22 -0.15
23 -0.14
24 -0.15
25 0.37
26 0.37
27 -0.15
28 -0.11
3 -0.57
34 0.15
35 0.37
36 0.15
39 0.15
4 -0.73
40 0.15
41 0.15
42 0.15
43 0.15
5 -0.62
50 0.15
51 0.15
6 -0.84
7 0.34
8 0.14
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 3 acceptor
1 4 donor
1 6 cation
5 1 23 24 27 28 rings
5 2 7 8 9 10 rings
6 14 18 19 20 21 22 rings
6 5 9 10 13 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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>
02F7C6C800000001

> <PUBCHEM_MMFF94_ENERGY>
89.6343

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.635

> <PUBCHEM_SHAPE_FINGERPRINT>
10319688 77 18114728426279377156
10483366 6 18192406638381149679
10622 236 18265892638940496003
11069576 57 17835232729011808982
11524674 6 17979345366129901604
11552529 35 18273496784327793640
11720765 8 17909808162476373733
12156800 1 17548921868640082967
12422481 6 18052856643763815995
12553582 1 17551818218670142195
12633257 1 18200044936526419448
12977781 61 17339803725318756707
13004483 165 18336261327166897665
14026016 164 18338512062404687442
14114206 34 17022619758663830024
14117953 113 18337398119648860621
14674994 50 18339911646026940925
15003188 105 16188040190697161743
19026451 147 17550376784148033287
20505436 4 17256869740494921313
20775530 9 18053109698504000247
21315764 21 17830995186061786607
229767 44 18341337703707508491
23559900 14 17896321308132694764
238918 7 18057891251330299438
3027735 51 18122616151088371333
392239 28 17628081410024226816
4017518 198 18127697019705246727
404807 78 15014845972064888650
4573279 73 18189353410792290180
463206 1 17693385850925722523
474144 1 17763751287772931623
5080951 261 17533751868231148660
563151 97 17613733925796252629
613672 6 18043241538789944794
66674814 147 18267561599450102879
6669772 16 17397817982911093861
9795274 37 17545604916726389395

> <PUBCHEM_SHAPE_MULTIPOLES>
553.39
9.59
6.05
1.87
12.13
2.16
-0.15
9.82
-3.41
-4.22
3.16
-0.91
-0.87
-2.37

> <PUBCHEM_SHAPE_SELFOVERLAP>
1197.003

> <PUBCHEM_SHAPE_VOLUME>
309.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$