6435835
 OpenBabel05082101313D

 49 49  0  0  0  0  0  0  0  0999 V2000
    0.5522    1.1944   -0.8295 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3918    2.1982    1.0698 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8460    1.3386   -0.9001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8021    0.7467   -1.8526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3537    0.2857    0.0876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6008    0.1807   -1.1192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4187    0.8647    1.0184 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0711    1.6597    0.0211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7765    1.1655   -0.3252 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8279    0.8335   -0.3432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2328   -1.1158   -1.1537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9493   -0.1866    1.9801 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3332    0.9573   -0.4831 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1719    1.8829    1.5322 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5316    1.4898    0.0823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0802   -1.6965   -0.4587 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9258   -2.3317   -1.1869 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0109   -1.6140    0.9308 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0225   -2.8845   -0.5258 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1077   -2.1666    1.5919 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1135   -2.8020    0.8636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4370    2.1964   -0.3543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6858    1.7184   -1.4948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2728   -0.0321   -2.4656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4616    1.5234   -2.5481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5313   -0.0988    0.7015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7721   -0.5647   -0.4647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9982    1.6990    1.5920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2522    1.2637    0.4285 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0068    2.6411   -0.4657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1705    2.1784   -0.4646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8270    0.9632    0.7501 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.6867   -1.4299 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8781   -0.1482    0.1310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8066   -1.8173   -1.7548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1461   -0.5846    2.6083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7093    0.2491    2.6362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4065   -1.0200    1.4372 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4596   -0.0218   -0.0083 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2866    0.8052   -1.5666 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2252    1.5558   -0.2700 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9645    0.9640    2.0909 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1806    2.2143    1.8054 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4982    2.6682    1.8827 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8698   -2.4024   -2.2705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7739   -1.1524    1.5244 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8065   -3.3779   -1.0927 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1760   -2.1076    2.6742 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9674   -3.2324    1.3784 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 15  1  0  0  0  0
  2 15  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 22  1  0  0  0  0
  3 23  1  0  0  0  0
  4  6  1  0  0  0  0
  4 24  1  0  0  0  0
  4 25  1  0  0  0  0
  5  7  1  0  0  0  0
  5 26  1  0  0  0  0
  5 27  1  0  0  0  0
  6  9  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 30  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 15  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 16  1  0  0  0  0
 11 35  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 14 42  1  0  0  0  0
 14 43  1  0  0  0  0
 14 44  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 45  1  0  0  0  0
 18 20  2  0  0  0  0
 18 46  1  0  0  0  0
 19 21  2  0  0  0  0
 19 47  1  0  0  0  0
 20 21  1  0  0  0  0
 20 48  1  0  0  0  0
 21 49  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6435835

>  <PUBCHEM_CONFORMER_RMSD>
1.2

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
35
2
23
41
27
34
10
36
38
24
17
33
25
4
14
40
20
18
21
7
16
32
12
6
29
8
26
30
15
13
9
19
22
39
31
3
28
11
37
42

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.43
10 0.06
11 -0.18
15 0.66
16 0.03
17 -0.15
18 -0.15
19 -0.15
2 -0.57
20 -0.15
21 -0.15
35 0.15
4 0.14
45 0.15
46 0.15
47 0.15
48 0.15
49 0.15
6 -0.28
9 0.42

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 12 hydrophobe
1 2 acceptor
3 8 13 14 hydrophobe
5 3 4 5 6 7 hydrophobe
6 16 17 18 19 20 21 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
21

>  <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>
006233FB00000023

>  <PUBCHEM_MMFF94_ENERGY>
40.9301

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.373

>  <PUBCHEM_SHAPE_FINGERPRINT>
10382601 240 18409441466779185244
10674148 151 17774736303205437268
107951 10 17822292427189983298
11036077 3 18411422838467269476
12422481 6 18119499121385491304
12592029 89 18259700095058137104
12644460 14 18342174423729347175
12788726 201 17402598045008167502
13140716 1 18192995048299963861
13911882 115 18041011634940684107
14022349 108 18338787927609816111
14955137 171 17840309917484996614
17913733 40 18341898502161096987
18769570 83 14620527704730280427
18785283 64 18260831484038483982
21041028 32 18126848183901450609
22182313 1 17968089768944560861
22224240 67 18262240031785953217
23419403 2 17973195900691199362
23557571 272 16371560385316619597
23559900 14 17096933451994250863
3009799 131 10663826251837266541
3052486 1 16082523100652878123
3411729 13 18410578349170851685
465052 167 16805891796250725977
56638632 33 15362736339139531931
58260988 521 17968391120518350659
59755656 215 18334577949522282197
59755656 520 18201162143113324180
633830 44 17988634259368360020
81228 2 17326310625168891909

>  <PUBCHEM_SHAPE_MULTIPOLES>
420.43
10.2
3.16
1.68
9.08
2.04
0.3
-6.2
4.18
-3.54
0.42
1.24
0.14
0.71

>  <PUBCHEM_SHAPE_SELFOVERLAP>
836.03

>  <PUBCHEM_SHAPE_VOLUME>
249.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
