11064349
 OpenBabel05082101313D

 35 36  0  0  0  0  0  0  0  0999 V2000
   -2.0159   -1.2787   -1.1486 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2969    1.4861   -0.9406 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3330   -0.3028    1.4218 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5694   -0.1899    1.0866 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0388    0.2246   -0.3226 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2958   -1.0583    1.1232 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0752   -0.3941    0.5788 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2882   -1.0259   -1.1711 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3057    1.0804   -0.2862 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0756   -1.1586   -0.0239 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9339    0.9921    0.6831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0741   -0.5315   -0.4979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2156    0.8539   -0.3935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2078    1.6213    0.1854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2297   -1.3716   -0.4228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4988    1.2164   -0.2396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7107   -0.1634    0.3680 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4625    0.6966    1.7222 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3715   -0.7741    1.5594 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2627    0.8200   -0.8158 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0931   -1.3194    2.1702 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4808   -2.0077    0.6080 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7230   -0.7537   -2.1395 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3592   -1.5625   -1.3852 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9814   -1.7150   -0.6768 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1385    1.9901    0.2997 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1402    0.5345    0.1667 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6042    1.3821   -1.2958 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1859   -2.2355   -0.1217 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6784    1.6218    1.1576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3056    2.7008    0.2563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1437   -2.2178    0.2699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0201   -1.6175   -1.1403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3273    1.3878   -0.9357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5911    1.9572    0.5640 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 15  1  0  0  0  0
  2 13  1  0  0  0  0
  2 16  1  0  0  0  0
  3 17  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 20  1  0  0  0  0
  6  7  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7 10  2  0  0  0  0
  7 11  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 12  1  0  0  0  0
 10 29  1  0  0  0  0
 11 14  2  0  0  0  0
 11 30  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 31  1  0  0  0  0
 15 17  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 16 17  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
11064349

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
14
21
6
10
22
27
3
20
24
13
4
26
16
25
9
23
5
18
12
17
8
7
11
15
2
19

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.36
10 -0.15
11 -0.15
12 0.08
13 0.08
14 -0.15
15 0.34
16 0.34
17 0.45
2 -0.36
29 0.15
3 -0.57
30 0.15
31 0.15
6 0.14
7 -0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 acceptor
1 3 acceptor
3 5 8 9 hydrophobe
6 7 10 11 12 13 14 rings
7 1 2 12 13 15 16 17 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
17

>  <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>
3

>  <PUBCHEM_CONFORMER_ID>
00A8D41D00000015

>  <PUBCHEM_MMFF94_ENERGY>
61.5456

>  <PUBCHEM_FEATURE_SELFOVERLAP>
30.476

>  <PUBCHEM_SHAPE_FINGERPRINT>
11132069 177 18271231777115120050
11543360 7 15646771188861291970
12011746 2 18412820266739360765
121448 382 13767927944401198225
12173636 292 17241039895057366087
12186901 62 18338800013684678012
12251169 10 18342458158249193843
12403814 3 17749379347942346381
128620 24 18113618989045275318
13221675 6 18410849962633378498
13760787 19 17895472531729927867
13760787 5 18187916270757057786
14289901 80 15140954028772864624
14787075 74 18041001781726596352
15239154 128 18113615655908268612
15309172 13 18201714038032045347
15375462 189 18335130986248157522
15536298 74 18200023083727672208
16945 1 18130208368613301265
17349148 13 9007059067087656480
17804303 29 18201434813686548713
17834072 8 12679467464914120824
17862501 102 10737279165001604880
18186145 218 17775275084644154562
19026448 5 16660922175696404424
19050596 39 17749661883923522736
192875 21 9007055768490008859
19489759 90 8430322320254324734
19784866 170 18335989658122743643
200 152 12035446155547990875
20281475 54 18410281519506878674
20871999 31 18200870785765168070
21029758 27 18187366553729848333
22094290 60 18259982665093096661
22854114 59 14418133998294018696
23402539 116 10809337862804170443
23419403 2 15649341933152710545
23557571 272 18271810150934326844
23559900 14 17827064113748149850
265663 24 12901542464279690944
2748010 2 18125129814530663561
351380 180 12396293781751907158
474 4 17168432687636128404
4990 188 18343585118875814862
5104073 3 18113893815238981088
53428517 58 16225767419674195810

>  <PUBCHEM_SHAPE_MULTIPOLES>
332.24
9.38
1.58
1.13
5.43
0.18
0.11
0.27
-0.44
-0.38
-0.22
0.17
-0.2
0.07

>  <PUBCHEM_SHAPE_SELFOVERLAP>
692.76

>  <PUBCHEM_SHAPE_VOLUME>
188.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
