570574
 OpenBabel05082101313D

 30 30  0  0  1  0  0  0  0  0999 V2000
   -0.7476   -0.5439    0.3862 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5062   -1.2670   -0.9204 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0995   -0.3181   -0.7452 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5224   -0.1003   -0.2829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9039   -0.2524    1.2540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2658    0.2595    0.7914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3997    0.8587   -1.5316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0667   -0.7555    0.1003 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3565   -1.1938   -0.1202 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9629    1.1881   -0.0311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1248    1.4303   -0.1675 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6692   -0.9930    0.3068 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2756    1.3891    0.3957 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1287    0.2985    0.5646 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0804   -1.2095   -1.3868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0302   -1.0771    1.9632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3703    0.5581    1.7643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8307   -0.5432    0.3036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8439    0.5771    1.6667 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3219    1.1985   -2.2837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6799    1.7063   -0.8947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3093    0.6055   -2.0878 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0069   -2.2033   -0.3160 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3288    2.0625   -0.1257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1131    1.8375   -0.4052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5290    2.2346    0.2759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6581    1.1355   -1.1115 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3331   -1.8422    0.4393 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6325    2.3940    0.6021 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1503    0.4548    0.8983 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  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  7  1  0  0  0  0
  3 15  1  6  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6 11  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  9 12  1  0  0  0  0
  9 23  1  0  0  0  0
 10 13  2  0  0  0  0
 10 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 14  2  0  0  0  0
 12 28  1  0  0  0  0
 13 14  1  0  0  0  0
 13 29  1  0  0  0  0
 14 30  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
570574

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.43
10 -0.15
12 -0.15
13 -0.15
14 -0.15
2 -0.57
23 0.15
24 0.15
28 0.15
29 0.15
3 0.42
30 0.15
4 -0.14
5 0.06
8 0.66
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 11 hydrophobe
1 2 acceptor
6 4 9 10 12 13 14 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <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>
1

>  <PUBCHEM_CONFORMER_ID>
0008B4CE0000000D

>  <PUBCHEM_MMFF94_ENERGY>
29.8279

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10130415 120 16443354186362411973
10498660 4 13901639471866334011
10751810 167 13190332457205586383
10799339 124 18334860502208872993
11543360 7 10087638199828960675
12119455 92 18131346376138453053
12251169 10 18411983567732649086
124424 183 18413672400650492329
12500047 106 18201432605809835267
12616999 72 8646767811828355720
12670546 177 12175610798118556969
13296908 3 16153982547189989590
13675066 3 18187370921763933099
13705890 14 8502377711200818104
13922767 16 18341613693999724360
14178342 30 18042127724588938858
14252887 29 17603309254099161138
14350558 41 13984652655682165024
14350574 20 10015580631502924585
14445660 50 18340487858533280286
14993402 34 15123788491678473193
15219456 202 18334287648213763540
15239191 94 13262397782311163505
15501101 241 18261108616972135132
17844478 74 18040709269174590652
18186145 218 18131361803413164102
18915474 69 11819286588922126057
19107657 47 18202003200778442681
20279233 1 17168133572447997795
20281475 54 17822010934505785186
20645477 70 18342173315438387710
20767249 442 15841552968082961202
20871999 31 11743834717381250265
21065199 12 18334299789991273035
22094290 60 12396294872541835287
22169311 14 18186807993032225323
23402539 116 17703503321165351053
23559900 14 17346328055066068606
3268164 11 14692288400933456393
328317 168 14261343652630847257
351380 180 18411417281186134041
42 15 18113341898976986019
465052 167 13696169405036515585
5902787 121 15864362409683730113
69090 78 18342172254950282271
81228 2 17168692029928990260

>  <PUBCHEM_SHAPE_MULTIPOLES>
276.37
8.49
1.41
1.09
2.67
0.21
0.14
1.17
-2.59
-0.2
0.1
0.52
0.06
0.2

>  <PUBCHEM_SHAPE_SELFOVERLAP>
559.828

>  <PUBCHEM_SHAPE_VOLUME>
161.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
