3052
  -OEChem-04262418163D

 35 35  0     0  0  0  0  0  0999 V2000
   -0.8974   -0.2528   -1.9879 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3616   -0.5880   -0.0891 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1185    0.0140    0.3943 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9281    0.1013    0.0409 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7768   -0.0525    1.2125 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4190   -1.2993   -0.8050 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0582    0.7776    1.0695 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6699   -0.4323   -0.9337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8241   -0.2454   -0.7523 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3368    0.8146    0.2825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9077    1.0438   -0.4811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3305   -0.6189    1.2472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5476    2.4717   -0.1265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3054   -1.7336    0.9287 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9411   -0.9023    1.8850 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0032    0.5914    1.6390 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0748   -1.6139   -1.7955 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6410   -2.2094   -0.2340 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8339    1.6964    0.5107 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3901    1.0747    2.0715 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4562   -1.0262   -1.4146 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4592    0.4286   -1.5819 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1399    0.2298   -0.1794 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6950    1.1102    1.2749 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1841    1.7217   -0.3135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9046    0.8085   -0.0948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9565    0.9537   -1.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7595    0.0931    1.9602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4659   -1.0879    1.7200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5683    2.7441   -0.5341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5049    2.6076    0.9592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2910    3.1660   -0.5299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8719   -2.4424    0.2150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2352   -1.3537    0.4948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5627   -2.2838    1.8395 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  9  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 10  1  0  0  0  0
  4  9  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  7  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  8  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 13  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 14  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3052

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
17
7
11
10
13
6
4
19
3
14
16
12
8
9
18
2
15
5
20

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.57
10 0.27
11 0.3
12 0.3
2 -0.66
3 -0.81
4 -0.66
5 0.3
6 0.3
7 0.27
8 0.27
9 0.69

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 3 cation
6 2 3 5 6 7 8 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
00000BEC00000001

> <PUBCHEM_MMFF94_ENERGY>
29.9341

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
11132069 177 16732980916585441860
12251169 10 17022904523295403957
12932764 1 17846771932020607322
13214271 11 18410006650210721484
13296909 8 18186241731970280829
13675066 3 18201148889508912970
13764800 53 18335705996828649673
13839132 238 18262801740129634049
14144814 61 16128655241057249082
14289901 80 18187652431068850746
14993402 34 15985100799505737428
15219456 202 18342463603497695618
15279308 16 18412544275739606633
15775835 57 17561076990780064589
16945 1 18341054106910834759
17844478 74 18271814548426982539
18186145 218 17131831019162480648
18219364 16 17704071797960694297
19010151 120 16153708781642846743
19026448 4 18409736144849484014
200 152 14779536941577274106
20645477 70 17417250914338448510
20653085 51 17702095868682294517
20671657 53 16299235786068133351
20715346 28 18272658921701533831
22112679 90 16805621264755525759
22802520 49 18127138480577365956
23402539 116 18040993007441174435
23493267 7 18338797810471969848
23557571 272 18335711554136301560
25 1 17560805446268707110
3248919 1 18040716943822297151
3286 77 17823135782219330932
6049 1 18271542904519668566
63268167 104 17275098401657213474
81228 2 18114477694989541177

> <PUBCHEM_SHAPE_MULTIPOLES>
267.3
6.42
1.68
1.39
3.14
0.68
-0.22
1.04
1.09
-1.83
0.09
-0.08
-0.22
1.03

> <PUBCHEM_SHAPE_SELFOVERLAP>
514.166

> <PUBCHEM_SHAPE_VOLUME>
163.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$