51900009
  -OEChem-04262402583D

 48 49  0     1  0  0  0  0  0999 V2000
   -2.5484    1.9775    0.1894 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4530   -1.5109    0.1604 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3849   -1.9451   -0.7609 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0995    1.9077    0.3872 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8734   -3.7682    0.0505 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2750   -1.2357    0.3452 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0823    0.6047    0.2144 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9408   -0.8093   -0.9535 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0708   -0.6415    0.0577 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9319   -0.8113    0.2060 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0759    1.5392    0.0495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4499    0.2601    0.0030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0772    0.3531    0.0704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1577    2.5611    0.1506 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7358   -2.2383    0.2042 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.5443    1.7489   -0.0047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3953    4.0203    0.2251 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3778   -2.8617    1.4339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1361   -1.0038   -0.1017 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2615   -2.6072    0.1322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6963   -0.4546    0.1307 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0474   -1.7718    0.0873 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0351   -0.2075   -0.3822 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1041    1.2723   -0.2715 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0333    2.1790   -0.7263 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5700    3.4534   -0.3206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9601   -3.2453   -0.9291 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3906    3.2346    0.3530 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2043   -2.6426   -0.7011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9904    1.1736   -0.8230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8100    2.7974   -0.1713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0089    1.4337    0.9354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4199   -1.5944   -0.0107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8323    4.3827   -0.7114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4784    4.5915    0.4051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0896    4.2545    1.0392 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9186   -2.4820    2.3539 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2608   -3.9507    1.4314 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4486   -2.6359    1.4785 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2428   -0.2295    0.6747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1863   -2.2818   -0.8538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2609   -2.3827    0.9429 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9334    1.9547   -1.2807 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0371    4.4115   -0.4969 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6772    3.8822    0.8412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1601   -3.6971    0.0468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8786   -3.1769   -1.5192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2406   -3.8689   -1.4661 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 14  1  0  0  0  0
  2 20  1  0  0  0  0
  2 22  1  0  0  0  0
  3 19  1  0  0  0  0
  3 27  1  0  0  0  0
  4 24  1  0  0  0  0
  4 28  1  0  0  0  0
  5 20  2  0  0  0  0
  6 19  2  0  0  0  0
  7 21  2  0  0  0  0
  8 23  2  0  0  0  0
  9 13  1  0  0  0  0
  9 21  1  0  0  0  0
  9 33  1  0  0  0  0
 10 15  1  0  0  0  0
 10 23  1  0  0  0  0
 10 40  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  2  0  0  0  0
 11 16  1  0  0  0  0
 12 13  2  0  0  0  0
 12 19  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 20  1  0  0  0  0
 15 29  1  0  0  0  0
 16 30  1  0  0  0  0
 16 31  1  0  0  0  0
 16 32  1  0  0  0  0
 17 34  1  0  0  0  0
 17 35  1  0  0  0  0
 17 36  1  0  0  0  0
 18 37  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
 21 22  1  0  0  0  0
 22 41  1  0  0  0  0
 22 42  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 25 43  1  0  0  0  0
 26 28  2  0  0  0  0
 26 44  1  0  0  0  0
 27 46  1  0  0  0  0
 27 47  1  0  0  0  0
 27 48  1  0  0  0  0
 28 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
51900009

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 -0.08
10 -0.73
11 -0.18
12 -0.09
13 0.1
14 -0.14
15 0.36
16 0.18
17 0.18
19 0.81
2 -0.43
20 0.66
21 0.57
22 0.34
23 0.71
24 0.05
25 -0.15
26 -0.15
27 0.28
28 -0.01
3 -0.43
33 0.37
4 -0.28
40 0.37
43 0.15
44 0.15
45 0.15
5 -0.57
6 -0.57
7 -0.57
8 -0.57
9 -0.49

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 10 donor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 8 acceptor
1 9 donor
5 1 11 12 13 14 rings
5 4 24 25 26 28 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
14

> <PUBCHEM_CONFORMER_ID>
0317EE6900000001

> <PUBCHEM_MMFF94_ENERGY>
50.2178

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.674

> <PUBCHEM_SHAPE_FINGERPRINT>
10595046 47 18410291432233083151
11101153 10 18410572920622255485
11227688 84 17694208277592969327
11374522 72 16878788364805289028
12403259 118 18339911615872778194
12821665 9 18339079406119390087
1361 2 18262800808338541260
13617811 41 18122329444525021637
14429114 114 18412260670676116184
14528608 73 18410576197497672966
14790565 3 18411982476911747934
14849402 71 18259703377214965474
14931854 50 18201174225790569452
15142526 21 18187366545324614954
15183329 4 18341898480565746456
15419008 145 18188758458858899336
17844677 252 18339929212242636651
18681886 176 18341045204436082802
21315763 129 18338233765523498674
21315764 268 18116710712347128317
23559900 14 17984694515747952395
245318 6 17751095797679686524
34797466 226 18059300868191204775
4073 2 18114468945439831778
5104073 3 18187651249921150779
53794403 172 18190750928362720308
550186 72 18339359785863888797
57091435 61 18335419114925930744
67856867 119 18335979779424020130
6898599 12 18411978040822110541
99344 41 18410290328791050056

> <PUBCHEM_SHAPE_MULTIPOLES>
529.03
18.8
5.11
0.8
0.59
0.75
0.03
7.8
-1.87
1.87
0.16
0.44
-0.28
-2.1

> <PUBCHEM_SHAPE_SELFOVERLAP>
1096.315

> <PUBCHEM_SHAPE_VOLUME>
303.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$