6435040
 OpenBabel05082101313D

 43 42  0  0  0  0  0  0  0  0999 V2000
    2.3284    0.0716    1.3008 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7648    1.4842   -0.4298 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4284   -0.7475   -0.7297 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9559   -0.6931   -0.2921 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7239    0.1081    0.9834 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3115   -1.4739    0.2858 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9571    0.6714   -0.9528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3187   -0.4306    0.2055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3606    0.0390   -0.8190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0091    0.3280    0.1367 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2116   -0.1464    0.4501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6520   -0.7252   -0.7280 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4974    0.5893    0.3533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1372    1.7456   -0.3688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7728   -0.3865   -0.0634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9778   -1.2887   -0.0958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9506    0.8546    0.7638 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4776   -1.2927   -1.6806 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5786   -1.7141   -0.1476 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3728   -0.2902   -1.1279 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0353    1.1538    0.8996 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2524   -0.3349    1.8321 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9193   -2.4746    0.4952 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3273   -1.5902   -0.1074 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3866   -0.9305    1.2328 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0757    1.2263   -0.0168 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2941    1.2406   -1.6129 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9428    0.6334   -1.4302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7298   -0.2976    1.2147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1296   -1.5038    0.0761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9644   -0.0915   -1.8346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5829    1.1054   -0.7232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6468   -1.6675   -1.2748 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2847   -1.1633    0.8306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9919    2.2412    0.1059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2682    1.7648   -1.4552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2978    2.3948   -0.1146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8159   -2.1810   -0.7095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2287   -1.6232    0.9162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8394   -0.7541   -0.5092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0338    1.4413    0.8621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7157    1.4986    0.3181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2702    0.5896    1.7773 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 13  1  0  0  0  0
  2 13  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3 18  1  0  0  0  0
  4  5  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 12  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 11  2  0  0  0  0
 10 14  1  0  0  0  0
 11 13  1  0  0  0  0
 11 34  1  0  0  0  0
 12 15  2  0  0  0  0
 12 33  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6435040

>  <PUBCHEM_CONFORMER_RMSD>
1

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
28
40
25
99
52
49
142
48
54
2
101
11
116
22
7
134
68
154
60
10
59
61
152
37
159
107
16
42
18
135
5
31
56
43
4
121
100
50
62
106
138
150
17
19
64
30
9
71
128
84
143
91
77
90
141
75
67
79
92
111
93
136
103
96
126
29
144
132
12
94
156
13
63
123
118
114
124
127
51
89
125
112
53
55
26
115
97
73
74
23
39
46
158
45
86
36
110
83
35
131
47
160
20
98
15
129
145
149
24
140
102
85
139
72
137
34
87
155
44
146
104
130
6
76
41
66
109
120
105
82
95
21
33
69
32
151
38
58
27
147
57
65
113
122
117
80
78
3
148
133
119
8
108
81
153
14
157
88
70

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.43
10 -0.28
11 -0.14
12 -0.29
13 0.71
14 0.14
15 -0.28
16 0.14
17 0.14
2 -0.57
33 0.15
34 0.15
5 0.28
8 0.14
9 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 14 hydrophobe
1 2 acceptor
3 15 16 17 hydrophobe
3 3 6 7 hydrophobe
4 8 9 10 12 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
17

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
006230E000000028

>  <PUBCHEM_MMFF94_ENERGY>
33.889

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.387

>  <PUBCHEM_SHAPE_FINGERPRINT>
10299344 5 18412830178722195399
11128504 68 17894912936388564452
11287383 113 13695589949133261537
11524674 6 16415477164647534367
12236239 1 18411703183873057353
12616971 3 15410887500973553273
12714333 28 14129058118732350054
12730499 353 15719396122783965352
13533116 47 16128659639510046238
13685833 64 18202001031999474834
14123256 10 15719110271409665911
1420 363 18343863320475672099
14251718 22 13262399960154870977
14251752 14 18261952951512943957
14251764 18 18060419131350776055
14251764 46 18113898260376897435
14350574 20 18260546731917389021
14617045 38 18131354107111793302
15048467 5 8430314640726413335
15348495 7 15553870208989074183
17834076 25 12901546840846194510
19489759 90 15626507181778554347
20767249 213 8142082069841047614
21150785 3 18040437719545424174
21267235 1 18410295804425206027
22224240 67 12247672760691995828
2297311 6 18410575072290146485
23016692 55 18202289104188305820
23035841 295 18334856112905400691
23081809 10 16515953797057804329
23402539 116 14764339440824870753
23522609 53 18195274206739190185
23536379 177 17989488519867928179
23559900 14 18189051052593069057
23622692 88 14261349159021857952
26918003 58 15626221333965973511
2767999 5 9583518720080074491
2916195 48 11097855202811165343
29717793 49 18260834770126399990
300161 21 9583526412967686985
34797466 226 17603591837446505094
351380 3 18409442587844972103
3545911 37 14562533976607767571
4072396 5 12103847856365130412
4325135 7 13190344578225710203
4463277 17 18408323280665572997
465052 167 17561366175877024190
5104073 3 14332548099003385159
5207 217 13984664758921058337
59682541 52 13335003960016573418
59755656 215 17561087968800824103
7062679 117 13118009911694981513

>  <PUBCHEM_SHAPE_MULTIPOLES>
338.11
18.91
1.34
0.98
4.85
0.16
-0.05
-6.98
1.63
-0.05
0.12
-0.48
0.06
-0.56

>  <PUBCHEM_SHAPE_SELFOVERLAP>
640.309

>  <PUBCHEM_SHAPE_VOLUME>
209.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
