10564480
  -OEChem-04182413153D

 36 38  0     0  0  0  0  0  0999 V2000
   -1.4973    2.5239   -0.6091 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5025   -2.4981    1.2146 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8557    1.5214    0.3501 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2641    0.7400    0.3516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7436    0.5708   -0.2148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7551   -0.7409    0.2606 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1691    1.0955    0.2312 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8113   -0.4938   -0.6164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5019    1.3706   -0.1915 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4891   -0.0658   -0.4967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3016   -0.5203    0.8015 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1288   -1.7274   -1.3916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5243   -1.3485    0.7928 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2181    1.8134    0.8354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9203    1.1375   -0.7196 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8368    0.2319   -0.0102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9388   -1.4872    0.2337 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5403    1.3854    0.7155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0992    0.3914   -0.7459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1086   -0.9181   -0.2698 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1081   -2.9816   -0.5216 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7054    2.5232    0.3964 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7146   -0.6323   -1.0092 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4165   -1.8457   -2.2177 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1143   -1.6291   -1.8639 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5704   -1.0026    1.2330 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0034    2.7147    1.4055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9402    2.1565   -1.0965 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8709   -0.0921   -0.0943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9698   -2.5101    0.5992 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3388    1.9500    1.1880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0112    0.8326   -1.1378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0277   -1.4966   -0.2912 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8432   -2.9146    0.2875 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3453   -3.8637   -1.1247 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1221   -3.1332   -0.0694 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2 13  2  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3 22  1  0  0  0  0
  4  9  1  0  0  0  0
  4 11  2  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 15  2  0  0  0  0
  6 13  1  0  0  0  0
  6 17  2  0  0  0  0
  7 10  1  0  0  0  0
  7 14  2  0  0  0  0
  8 10  2  0  0  0  0
  8 12  1  0  0  0  0
  8 16  1  0  0  0  0
 10 23  1  0  0  0  0
 11 13  1  0  0  0  0
 11 26  1  0  0  0  0
 12 21  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 14 18  1  0  0  0  0
 14 27  1  0  0  0  0
 15 19  1  0  0  0  0
 15 28  1  0  0  0  0
 16 18  2  0  0  0  0
 16 29  1  0  0  0  0
 17 20  1  0  0  0  0
 17 30  1  0  0  0  0
 18 31  1  0  0  0  0
 19 20  2  0  0  0  0
 19 32  1  0  0  0  0
 20 33  1  0  0  0  0
 21 34  1  0  0  0  0
 21 35  1  0  0  0  0
 21 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10564480

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.57
10 -0.15
11 -0.14
12 0.14
13 0.47
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.57
20 -0.15
22 0.4
23 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.6
30 0.15
31 0.15
32 0.15
33 0.15
4 0.11
5 0.09
6 0.09
7 0.1
8 -0.14
9 0.47

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 21 hydrophobe
1 3 cation
1 3 donor
6 4 5 6 9 11 13 rings
6 5 6 15 17 19 20 rings
6 7 8 10 14 16 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
00A1338000000001

> <PUBCHEM_MMFF94_ENERGY>
69.5295

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.616

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 18272097127716956704
10693767 8 18270943705839575655
11719270 70 18342734136105693290
12236239 1 16370714954878979416
12596602 18 15410609341447558542
13402501 40 18411983563807148430
13533116 47 17989208152644659283
13544592 145 18408888416757016678
14251757 17 18410009914354081690
14386348 63 18411983593687095168
14573314 32 18408603664720291901
14790565 3 17762339111696488337
14866123 147 17623016698467507832
14910302 57 18187359879397864198
14955137 171 18042144136603235121
15163728 17 15792837916362812255
15196674 1 18411419492508378239
15375358 24 18411416258661716088
15635459 17 18342182167829928730
15848702 151 18202005430124879885
15961568 22 17750514151902898588
19141452 34 18200595925212146791
200 152 17489588969524552873
20645477 70 17988648484658246886
20693207 138 18339931415893240860
21033650 10 17168711791437665060
21267235 1 18188492492818527547
21279426 13 18337951169586723733
21285901 2 18334573538179555956
21521239 73 18272354387873937263
21781051 124 17241344537731692115
2215653 11 18413667998308910221
22224240 67 17774147033755392248
22393880 68 18189046491221450999
23402539 116 18335972164573436005
23557571 272 18333726931612200724
23559900 14 18409729578071387176
23569914 152 17332215639045970751
239999 70 17989212560209520036
2838139 119 15069159248728009607
2871803 45 18409450276163408038
3004659 81 18187646865266215786
33824 294 18273214218835597262
495365 180 17845361314721745208
4990 188 18408600361806116481
5104073 3 18059294266589178728
5283173 99 18409443657234228813
59755656 215 18259980466819193631
9709674 26 18410295839059439410

> <PUBCHEM_SHAPE_MULTIPOLES>
415.45
11.52
2.55
1.01
0
0.95
0.01
2.34
2.32
1.72
-0.02
0.2
0.23
1.95

> <PUBCHEM_SHAPE_SELFOVERLAP>
912.883

> <PUBCHEM_SHAPE_VOLUME>
223

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$