21157848
  -OEChem-04252404213D

 34 34  0     0  0  0  0  0  0999 V2000
    4.4794   -0.7466    0.8418 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4986    2.5321   -0.5972 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.5357    1.3643    1.7202 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5593    0.7108    0.0478 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2473    0.2596   -0.1474 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9254    2.6456   -1.1480 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0033   -1.2666   -0.2100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3781   -0.2478    0.7370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8983   -2.2731    0.5168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5547   -3.2379   -0.4585 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7442    0.6403    0.7471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9347    1.9216   -0.5524 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0810    0.0960    0.4706 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5691   -0.2847   -0.8126 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8607   -0.7603   -0.7548 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0180   -0.1035    1.4605 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7118   -1.2498   -1.8608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5907   -0.7482   -0.9775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2113   -1.8070   -0.7439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1705    0.2845    1.2746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7756   -0.7577    1.4994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3054   -2.8387    1.2446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6780   -1.7415    1.0745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8020   -3.8059   -1.0145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1875   -3.9496    0.0808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1825   -2.7025   -1.1779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1032   -0.3538   -0.9426 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0139   -0.2102   -1.7396 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9230    0.0934    2.5196 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6204   -0.6453   -1.9535 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0036   -2.2929   -1.6990 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1820   -1.1992   -2.8181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1138    3.5326   -1.6030 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0322    2.3133   -1.1690 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 16  1  0  0  0  0
  2 12  2  0  0  0  0
  3 11  2  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4 12  1  0  0  0  0
  5 11  1  0  0  0  0
  5 27  1  0  0  0  0
  6 12  1  0  0  0  0
  6 33  1  0  0  0  0
  6 34  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 10  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 16  2  0  0  0  0
 14 15  2  0  0  0  0
 14 28  1  0  0  0  0
 15 17  1  0  0  0  0
 16 29  1  0  0  0  0
 17 30  1  0  0  0  0
 17 31  1  0  0  0  0
 17 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
21157848

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
127
38
143
148
86
84
121
48
125
83
72
145
58
118
135
106
91
138
59
147
101
88
146
95
107
141
97
136
17
139
94
85
40
76
92
105
123
131
133
79
134
52
128
43
70
14
117
27
24
126
47
50
98
109
114
74
124
130
80
36
42
144
119
87
57
82
116
78
41
137
129
15
22
49
132
29
112
115
51
35
102
67
61
28
140
12
149
64
20
55
54
122
11
90
9
113
111
56
93
37
31
77
44
23
46
108
65
81
33
120
62
96
25
32
69
63
100
104
30
13
110
68
71
39
60
75
53
45
89
34
7
26
10
66
18
2
142
99
73
6
21
4
16
19
103
5
3
8

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.08
11 0.72
12 0.5
13 -0.09
14 -0.15
15 -0.14
16 -0.11
17 0.18
2 -0.38
27 0.37
28 0.15
29 0.15
3 -0.57
33 0.37
34 0.37
4 -0.36
5 -0.43
6 -0.8
8 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 10 hydrophobe
1 2 acceptor
1 3 acceptor
1 5 donor
1 6 donor
5 1 13 14 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
4

> <PUBCHEM_CONFORMER_ID>
0142D7D800000001

> <PUBCHEM_MMFF94_ENERGY>
22.0657

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.454

> <PUBCHEM_SHAPE_FINGERPRINT>
10042902 136 17986403401767822215
11543360 7 18261406529015372020
11796584 16 18195808458564950410
12363563 72 18263363753875559211
12553582 1 18114467863509214259
12714826 92 18341614806406744987
12892183 10 16056610871028797995
13296908 3 17917706873305133128
14178000 29 18266179629076935271
14252887 29 17632578283969973714
15342816 4 18188201125772907714
15842332 3 17313657136329732312
16752209 62 18187075157220480659
17539 30 18336252501784662149
1813 80 18265900335843306215
193927 3 18268438004401512011
20279233 1 17987788610556664560
20374829 77 18337103562128439027
20388580 30 17970627613495906191
20671657 53 18115581711879923755
20871999 31 18334299755483821876
21713013 43 18342468014882698574
21728266 224 18115008741720504138
22620623 9 18408888412752121741
22943178 12 18130497578894774904
23402539 116 17313108510466743560
23557571 272 18410287034450673704
23559900 14 18198618844628817010
23598288 3 17677335987631908193
23598291 2 17241324660369656066
3057174 1 17469016897216957325
4463277 69 18128250284786808079
4921388 177 18339078190269111997
5352402 22 17418104242657014078
57003041 14 18272092725064235609
57096353 35 17240773882316504702
58051976 100 18409448046611034581
59755656 520 17984713212378733097
6049 1 18201715163155332080
621550 34 17912631690460788352
7615 1 17023455361810367672

> <PUBCHEM_SHAPE_MULTIPOLES>
336.74
9.97
2.99
1.42
3.22
0.35
0.04
6.93
2.04
-6.33
0.87
1.62
-0.04
1.09

> <PUBCHEM_SHAPE_SELFOVERLAP>
650.182

> <PUBCHEM_SHAPE_VOLUME>
207.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$