10659
 OpenBabel05082101303D

 30 31  0  0  0  0  0  0  0  0999 V2000
    1.3479   -2.3346    0.0229 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8260   -0.4932    0.5052 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4131   -1.9803   -0.6948 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9730    2.2645    0.4115 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0589    0.3877   -0.4858 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7248   -1.1296   -0.0850 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5688   -0.0780    0.1904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5968   -0.9294   -0.4267 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1378    1.2316    0.1392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1965    1.4620   -0.2045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4786    0.6765   -0.8504 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6790   -1.9238    0.3970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3934    0.7260    0.3445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1320   -2.5454    0.4026 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7024    2.8226   -0.6834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6904    1.8434    1.0173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5650    2.4845   -0.2522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5286    1.6284   -1.3970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8608   -0.0641   -1.5640 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3848   -2.2931   -0.3559 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9270   -2.3762    1.3640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8519   -0.2052    0.6648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6931   -3.5178    0.6441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1711   -2.6949    0.0971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1059   -1.9107    1.2949 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3248    3.6360   -0.3007 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0155    3.2280   -1.4330 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3515    2.0665   -1.1363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3648    1.8115    1.8660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2691    2.8022    0.7363 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 12  1  0  0  0  0
  2  7  1  0  0  0  0
  2 12  1  0  0  0  0
  3  8  1  0  0  0  0
  3 14  1  0  0  0  0
  4  9  1  0  0  0  0
  4 15  1  0  0  0  0
  5  8  1  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 17  1  0  0  0  0
 11 13  1  0  0  0  0
 11 18  1  0  0  0  0
 11 19  1  0  0  0  0
 12 20  1  0  0  0  0
 12 21  1  0  0  0  0
 13 16  2  0  0  0  0
 13 22  1  0  0  0  0
 14 23  1  0  0  0  0
 14 24  1  0  0  0  0
 14 25  1  0  0  0  0
 15 26  1  0  0  0  0
 15 27  1  0  0  0  0
 15 28  1  0  0  0  0
 16 29  1  0  0  0  0
 16 30  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
10659

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
3
15
7
11
12
13
2
5
8
10
9
14
16
4
6
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.36
10 -0.15
11 0.28
12 0.56
13 -0.29
14 0.28
15 0.28
16 -0.3
17 0.15
2 -0.36
22 0.15
29 0.15
3 -0.36
30 0.15
4 -0.36
5 -0.14
6 0.08
7 0.08
8 0.08
9 0.08

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 16 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 acceptor
5 1 2 6 7 12 rings
6 5 6 7 8 9 10 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <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>
000029A300000007

>  <PUBCHEM_MMFF94_ENERGY>
59.4849

>  <PUBCHEM_FEATURE_SELFOVERLAP>
35.681

>  <PUBCHEM_SHAPE_FINGERPRINT>
10967382 1 18338793403671999892
11471102 22 18263940847240435681
11680986 33 18411131450505683458
12251169 10 18411703141139343993
12390115 104 17980781637454124640
12644460 14 18259991448618098640
13140716 1 18338227258510940936
13172582 1 18268143163206390475
13380535 21 18336833098941174301
14022347 108 18049453534689826722
14178342 30 18267287889167822256
14614273 12 17972016296407558909
14648413 74 18409162225254150714
14790565 3 18195542393624936284
15442244 35 18412259510918297451
15490181 8 18272374144348601303
16945 1 18336817598504196020
193761 8 18337949107601618230
19591789 44 18120942956288663118
20510252 161 17693379253581837633
20511035 2 18129929157052785006
20671657 1 18411422812581713420
20739085 24 17836103177243596096
21029758 27 18118409440879878396
21061003 4 18047754793598540269
21501502 16 18337949103354078167
22094290 62 18340767057187951561
2334 1 18193548102468841348
23402539 116 17910373018852345014
2748010 2 18265603467466176598
3071541 12 18411420626749288868
350125 39 18337675342032960649
43471831 8 18046900765079212914
57426455 70 18049157774371964051
589210 1 18338232777380502579
7364860 26 18412542119993084748

>  <PUBCHEM_SHAPE_MULTIPOLES>
305.8
5.12
3.22
0.85
2.38
0.11
-0.01
-1.8
1.08
-1.19
0.04
0.32
-0.15
-0.72

>  <PUBCHEM_SHAPE_SELFOVERLAP>
649.473

>  <PUBCHEM_SHAPE_VOLUME>
172.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
