14614417
 OpenBabel05082101323D

 37 36  0  0  1  0  0  0  0  0999 V2000
   -4.4875    1.1804    0.2335 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8857   -0.1607   -0.1058 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1031    0.7378    0.2303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5155    0.1750   -0.0544 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4487    0.5936    0.1152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8550   -1.4506    0.7216 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6933   -0.2293   -0.2328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8307   -1.0722    0.7738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6369   -0.1518   -1.5490 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9512    0.5347    0.0756 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2216    0.1011   -0.0299 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3688    0.9949    0.3586 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6308   -1.2530   -0.5366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9225   -0.4343   -1.1666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0528    1.0305    1.2885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9979    1.6845   -0.3186 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4408    1.5088   -0.4916 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5040    0.9165    1.1638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0053   -1.2490    1.7869 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0681   -2.0211    0.6238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6015   -2.1624    0.3768 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6700   -0.4904   -1.2968 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7508   -1.1491    0.3510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9153   -1.1602    0.9197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4084   -1.0084    1.7816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5284   -2.0040    0.2936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9819   -0.9725   -1.8559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6659   -0.4375   -1.7986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4072    0.7279   -2.1613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3657    0.8322    0.0034 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8027    1.5495    0.4440 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9572    0.5299    1.1564 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0340    1.9727    0.7205 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0239    1.1662   -0.5019 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1783   -1.7976    0.2394 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7759   -1.8677   -0.8327 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2803   -1.1493   -1.4120 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 30  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 14  1  6  0  0  0
  3  4  1  0  0  0  0
  3 15  1  0  0  0  0
  3 16  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5  7  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 10  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 11  2  0  0  0  0
 10 31  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
14614417

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
40
60
43
24
61
57
13
45
44
25
52
53
34
15
6
11
7
50
59
28
12
33
37
42
51
39
58
20
14
30
56
32
38
55
10
27
48
18
3
2
62
16
36
22
46
35
19
8
31
41
4
49
23
47
29
26
54
21
9
17
5

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.68
10 -0.29
11 -0.28
12 0.14
13 0.14
30 0.4
31 0.15
4 0.28
7 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 1 donor
1 6 hydrophobe
3 11 12 13 hydrophobe
3 4 8 9 hydrophobe
5 2 3 5 7 10 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <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>
00DEFF910000003C

>  <PUBCHEM_MMFF94_ENERGY>
31.1552

>  <PUBCHEM_FEATURE_SELFOVERLAP>
30.505

>  <PUBCHEM_SHAPE_FINGERPRINT>
10680689 15 17703792535119059213
10912923 1 16702302364759313394
11401426 45 18343862216721811533
13167823 11 17775282751155795550
13214271 11 18412266134285161269
13675066 3 18261396675922655298
14123238 8 17275384322083324524
15375358 24 18411139160536436666
17834072 33 17632572786422085156
17834076 25 18411701006783411732
18186145 218 18113614590487243189
190213 19 18186803586627868396
1986462 14 17967535687819238119
200 152 17704069599064032651
20279233 1 18411425025149026450
20300324 65 17917709102340620049
20645477 56 18187926222554861828
20645477 70 18201442442049996942
20828058 21 16732984223768385974
22485316 2 17918272056541315062
23402539 116 18343860013340324317
23402655 69 17988924440095729004
23559900 14 18409731768715483994
265663 24 17846776299965463318
300161 21 17489581269138574084
366044 4 18334012795971355643
42 15 18408325471494188494
42788 4 18342739619934904928
449060 50 18337111258814964620
633830 44 18410291393509643479
69090 78 18342173379973439358

>  <PUBCHEM_SHAPE_MULTIPOLES>
261.66
11.65
1.25
0.93
7.57
0.25
0.24
-1.07
0.46
0.05
-0.17
-0.73
0.13
0.59

>  <PUBCHEM_SHAPE_SELFOVERLAP>
484.097

>  <PUBCHEM_SHAPE_VOLUME>
167.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
