14235
 OpenBabel05082101303D

 34 33  0  0  0  0  0  0  0  0999 V2000
   -1.1943   -0.1888    0.5741 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0018   -1.2655   -0.3802 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5125    1.0015   -0.1502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4530    2.0711    0.1839 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9928    1.6509   -0.1161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4556    0.6714   -1.6454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9274    1.4394    0.2346 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3742    0.3905    0.6728 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7814   -0.0791    0.3703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0280   -1.2475    0.3605 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0461   -0.9317   -0.7813 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8015    0.3148    1.1528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5748   -2.4177    1.1796 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1514   -1.4094   -1.6552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6715    2.9988   -0.3596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5187    2.3107    1.2537 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6616    2.4746    0.1636 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1283    1.4951   -1.1921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3556    1.5890   -2.2379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6199    0.0162   -1.8959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3586    0.1845   -2.0254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7320    0.8558   -0.2190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1005    2.4752   -0.0811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0665    1.3944    1.3209 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2646    0.5886    1.7473 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7788   -0.4884    0.4628 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0878   -1.2007   -0.9509 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6346    0.9609    2.0092 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8256    0.0087    0.9633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5481   -2.1428    2.2371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5888   -2.7461    0.8418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2815   -3.2430    1.0546 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4851   -2.0336   -2.4784 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0903   -1.2241   -1.5849 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 10  1  0  0  0  0
  2 10  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
  4  5  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  8  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8  9  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  2  0  0  0  0
 10 13  1  0  0  0  0
 11 14  2  0  0  0  0
 11 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
14235

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.43
10 0.66
11 -0.15
12 -0.3
13 0.06
14 -0.3
2 -0.57
27 0.15
28 0.15
29 0.15
3 0.28
33 0.15
34 0.15
8 0.14
9 -0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 12 hydrophobe
1 14 hydrophobe
1 2 acceptor
3 3 6 7 hydrophobe
5 4 5 8 9 11 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <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>
0000379B00000030

>  <PUBCHEM_MMFF94_ENERGY>
39.1718

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.397

>  <PUBCHEM_SHAPE_FINGERPRINT>
107287 299 17847062186348255924
11322862 65 18336274427202473671
11471102 22 17989202681309913576
12382932 28 18342454833454091280
12932764 1 17458344109333817540
13296908 3 18273497853764009534
14115302 16 18114751442803381444
14787075 74 13824160383586444760
15207287 21 18125973054276278892
15375358 24 18343010073893782184
15775835 57 17676484995480236616
16945 1 18260547771157296549
17990270 104 18340492261038308492
19766037 51 18196681629072423774
20201158 50 18411976992169575314
20279233 1 18273211963502967712
20645476 183 17387149592830969386
20645477 70 17906166614140820959
20711983 138 18200042724417450552
20871999 31 18334868194405525644
21501502 16 18263085572790630837
22721475 48 18337394957978047195
22802520 49 18128544760413135262
232386 152 18040992956048850770
23526113 38 18058431132697310241
23557571 272 18410579500459307920
23559900 14 18338234857041446634
2748010 2 18337668732115540249
568465 68 17845371210157440570
576247 118 18050043078832467674
598444 67 17837796442335242141
81228 2 18340212873178768848
8809292 202 18268435642184829474

>  <PUBCHEM_SHAPE_MULTIPOLES>
276.37
5.53
2.25
1.34
2.84
0.49
0.43
0.87
-0.45
-1.35
-0.31
0.49
0.4
1.02

>  <PUBCHEM_SHAPE_SELFOVERLAP>
530.868

>  <PUBCHEM_SHAPE_VOLUME>
168.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
