6436780
 OpenBabel05082101313D

 34 34  0  0  0  0  0  0  0  0999 V2000
   -1.5354   -1.2268    0.8341 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0773    0.5472    0.5796 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8643   -0.3828   -0.6801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8765   -0.7246    0.8081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5143    1.0870   -0.9102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5333   -0.4345    1.4626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5366    2.0105   -0.2670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5171   -0.5395    0.2389 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2631   -0.4150   -0.6037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0304   -1.3428   -0.9055 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2577   -1.2626   -1.2686 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3791   -1.0064   -0.0339 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0737    0.9567   -0.5618 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3312   -0.2041    0.5951 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0258    1.7590    0.0670 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1546    1.1786    0.6455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8521   -0.5999   -1.1045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1523   -1.0177   -1.2184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0950   -1.7960    0.9004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6772   -0.1958    1.3351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5064    1.3421   -0.5750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5231    1.2679   -1.9924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5781   -0.7503    2.5110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3012    0.6353    1.4752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5574    1.7401   -0.5557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4668    2.0009    0.8244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3602    3.0415   -0.5919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7107   -2.0298   -1.3953 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6250   -1.8950   -2.0724 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5278   -2.0824   -0.0666 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2532    1.4454   -1.0826 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2107   -0.6559    1.0445 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8991    2.8375    0.0878 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8985    1.8037    1.1308 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  8  1  0  0  0  0
  2  8  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4  6  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5  7  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
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
 10 11  2  0  0  0  0
 10 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 14  1  0  0  0  0
 12 30  1  0  0  0  0
 13 15  2  0  0  0  0
 13 31  1  0  0  0  0
 14 16  2  0  0  0  0
 14 32  1  0  0  0  0
 15 16  1  0  0  0  0
 15 33  1  0  0  0  0
 16 34  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6436780

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.43
10 -0.14
11 -0.18
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
2 -0.57
28 0.15
29 0.15
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
6 0.28
8 0.71
9 0.03

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
1 7 hydrophobe
6 9 12 13 14 15 16 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <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>
006237AC0000004D

>  <PUBCHEM_MMFF94_ENERGY>
46.5585

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10646746 165 18186522081343780637
11543360 7 12895075136748046922
11615756 56 18409171017173693909
12119455 92 18343577443273475822
12346177 29 16733262473272578779
12403259 415 18411992359541253509
124424 183 18113337517857175306
12500047 106 17894632569181581010
12507560 40 18333733546093379816
12596602 18 15285652005356796189
12616999 72 10375871892370463312
12633257 1 17385724686160218997
12670546 56 17749378282758619889
128620 24 15770060540222684711
13583140 156 18261956348541976898
13675066 3 18040720281033095562
13922767 16 18411136931221374822
14004511 7 17312822667249771651
14251732 17 18335694988516071204
14251764 30 12613031630953594912
14251764 38 18410856542629667377
14252887 29 13695582257163267488
14289901 80 17750243671324078666
15219456 202 18409451379711364991
17349148 13 17775286053880170182
17834072 14 18410856542534033320
18186145 218 18130521772245184119
19107657 47 18413110563098894978
200 152 17561079181366210253
20281475 54 9439412319375275301
20645477 56 18261681376910318135
20645477 70 18130793317405401014
21499 59 17703794742452895734
21639500 275 17846778546038232209
231179 274 18341897419961187220
23402539 116 18114176489028492287
23402655 69 17846498106206765965
23557571 272 18189355553369306607
23559900 14 18262238816162664578
2871803 45 11599717355529943453
3268164 11 15267347301449024105
328317 168 16486971838659310354
351380 180 18333725832231941597
548570 60 18408318887077520621
57096353 35 15841551860065846807

>  <PUBCHEM_SHAPE_MULTIPOLES>
317.53
9.6
1.75
1.18
2.75
0.59
-0.07
3.43
-0.86
0.24
0.23
0.51
-0.23
0.93

>  <PUBCHEM_SHAPE_SELFOVERLAP>
644.034

>  <PUBCHEM_SHAPE_VOLUME>
183.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
