3085213
 OpenBabel05082101313D

 38 38  0  0  0  0  0  0  0  0999 V2000
   -1.2888    0.8641    1.2343 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7996    2.4357    0.2883 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9172    1.3389   -0.9672 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9568   -0.7423   -0.7187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3471   -0.0004    0.4807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9632   -1.7367   -1.3250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2278   -1.4776   -0.2889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1181    0.8069    0.1163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0285    0.3071    1.0052 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4477   -0.8158    0.5606 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9885    1.1095    0.5365 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2421    0.5412    0.3113 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1458   -1.0360    1.2603 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7884   -1.4235    0.3209 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3995   -1.6044    1.0351 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5544   -0.7450   -0.7852 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3734    2.7950   -1.0245 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1082   -0.6166   -2.0399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2258   -0.0133   -1.4934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0769    0.6955    0.9102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0831   -0.7287    1.2570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4228   -2.2831   -2.1557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6335   -2.4707   -0.5817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0754   -1.2331   -1.7194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6905   -1.9855   -1.1418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0135   -2.2298    0.4780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9624   -0.7758    0.1200 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0440    1.1921   -0.0267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6680   -1.6510    1.6313 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3710   -1.3529    1.2477 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7020   -2.4904    0.0802 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5473   -2.6623    1.2351 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5358   -0.3484   -0.5378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5713    3.3404   -0.9612 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2997    1.9389   -1.7032 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1196    3.4804   -1.4392 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7151   -0.1193   -2.7888 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1439   -1.0069   -2.3462 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  2 11  1  0  0  0  0
  2 17  1  0  0  0  0
  3  8  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 19  1  0  0  0  0
  5  8  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6 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
  9 11  2  0  0  0  0
  9 13  1  0  0  0  0
 10 12  2  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 12 28  1  0  0  0  0
 13 15  2  0  0  0  0
 13 29  1  0  0  0  0
 14 16  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 15 32  1  0  0  0  0
 16 18  2  0  0  0  0
 16 33  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
M  END
>  <PUBCHEM_COMPOUND_CID>
3085213

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.23
10 -0.14
11 0.08
12 -0.15
13 -0.15
14 0.28
15 -0.15
16 -0.29
17 0.28
18 -0.3
2 -0.36
28 0.15
29 0.15
3 -0.57
32 0.15
33 0.15
37 0.15
38 0.15
5 0.06
8 0.66
9 0.08

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 18 hydrophobe
1 2 acceptor
1 3 acceptor
3 4 6 7 hydrophobe
6 9 10 11 12 13 15 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
18

>  <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>
1

>  <PUBCHEM_CONFORMER_ID>
002F139D00000047

>  <PUBCHEM_MMFF94_ENERGY>
67.2328

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.372

>  <PUBCHEM_SHAPE_FINGERPRINT>
10465860 71 18342461434681551454
10498660 4 13695863731945124423
10646746 165 12685092570723378022
11640471 11 11242244130864690049
11725454 13 13768214925625896774
11806522 49 18341888619251594152
11961588 58 15068905342634395031
12251169 10 12031782569676778683
12400797 292 18266168616448160539
12553582 1 18336537257768357059
12596599 1 18202007590303597200
12596602 18 11527653194255022230
12633257 1 12823292407690073519
12644460 14 13398332591556336882
12670546 177 18410302419228834230
13583140 156 15482379842791728106
14576447 43 18410006641547219754
14739800 52 12829760903405337020
15061688 2 12757152385085123267
15342816 4 18341614785375247574
16945 1 18040995163229543977
17349148 13 17604987023450450658
17492 54 17968385623118662062
1813 80 18342744013385677829
193927 3 17918000481148041943
19784866 240 17918000494565667635
20291156 8 18343013398235269091
20388580 30 18341048609590020677
20645477 70 18267853060125711559
20671657 53 18409441492717755041
20871999 31 18261670381319273885
21475661 188 12901838275784032878
21634736 98 18267297810537241139
21637258 2 17346311570712450582
221490 88 18190462851519797363
23379529 103 18129668645796466799
23382010 3 17458349649651452722
23402539 116 18115026295367743818
23402655 69 18042118765634922249
23598291 2 18341060682959692265
2748010 2 17681848627912073856
2838139 119 15285363937868894622
2871803 45 18261942021037433771
3060560 45 18188477081769318987
351380 180 12829209983402551782
4028521 119 14490479676931211662
449060 23 18130507452908459114
57096353 35 18041571243346401030
58051976 100 18410285892484946141

>  <PUBCHEM_SHAPE_MULTIPOLES>
352.82
8.64
2.3
1.46
3.11
1.4
0.42
-5.66
3.76
0.08
0.41
-0.69
-0.24
-0.45

>  <PUBCHEM_SHAPE_SELFOVERLAP>
717.415

>  <PUBCHEM_SHAPE_VOLUME>
204.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
