2802699
  -OEChem-06201302173D

 42 44  0     0  0  0  0  0  0999 V2000
   -0.9129    0.5434   -0.2353 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0952    1.4689    0.2079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1986   -0.2998   -0.3815 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4480    1.1344   -0.3413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7607   -1.4390   -1.2436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2402    0.6383    0.0799 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3351    0.2801    0.3335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3728   -2.6728   -0.4187 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5993    0.0028   -0.2391 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8021    1.7078   -1.5628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5489   -0.1868   -0.0499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7188    1.6956    0.8935 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9950   -0.3058    1.5637 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9390    0.5885   -1.4695 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0453    1.4353   -2.1258 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4864   -0.8515    0.4358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9604   -3.8386   -1.3035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9839    0.8674    0.7534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0689    1.8084    1.2251 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8887   -1.1522    2.2204 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1321   -1.4244    1.6576 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1197    1.5519    1.3000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1664    2.4802   -0.1353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5863   -1.7112   -1.9163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9521   -1.1496   -1.9242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5917   -0.2774   -0.7337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5452   -2.4284    0.2582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2148   -2.9839    0.2118 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1179    2.3669   -2.0910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2734   -0.9136   -0.4077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0464    2.4544    1.2862 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0345   -0.1468    2.0439 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9053    0.3894   -1.9283 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3204    1.8809   -3.0773 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4634   -1.0788    0.0144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0954   -3.5746   -1.9201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6893   -4.7033   -0.6898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7786   -4.1356   -1.9671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0350    0.9550    1.0123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4084    2.6288    1.8508 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124   -1.6025    3.1694 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8270   -2.0843    2.1688 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  1 26  1  0  0  0  0
  2  4  1  0  0  0  0
  2 22  1  0  0  0  0
  2 23  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 11  2  0  0  0  0
  4  7  1  0  0  0  0
  4 10  2  0  0  0  0
  5  8  1  0  0  0  0
  5 24  1  0  0  0  0
  5 25  1  0  0  0  0
  6 12  2  0  0  0  0
  7  9  1  0  0  0  0
  7 13  2  0  0  0  0
  8 17  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 14  1  0  0  0  0
  9 16  2  0  0  0  0
 10 15  1  0  0  0  0
 10 29  1  0  0  0  0
 11 18  1  0  0  0  0
 11 30  1  0  0  0  0
 12 19  1  0  0  0  0
 12 31  1  0  0  0  0
 13 20  1  0  0  0  0
 13 32  1  0  0  0  0
 14 15  2  0  0  0  0
 14 33  1  0  0  0  0
 15 34  1  0  0  0  0
 16 21  1  0  0  0  0
 16 35  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 17 38  1  0  0  0  0
 18 19  2  0  0  0  0
 18 39  1  0  0  0  0
 19 40  1  0  0  0  0
 20 21  2  0  0  0  0
 20 41  1  0  0  0  0
 21 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2802699

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
23
29
10
28
22
45
34
26
5
27
18
39
42
40
19
7
36
9
46
12
13
44
15
17
6
47
21
20
3
37
38
11
24
33
35
25
41
31
32
8
16
4
30
14
43
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.87
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
18 -0.15
19 -0.15
2 0.51
20 -0.15
21 -0.15
26 0.4
29 0.15
3 -0.14
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
39 0.15
4 -0.14
40 0.15
41 0.15
42 0.15
5 0.14
6 0.1

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 cation
1 1 donor
1 17 hydrophobe
6 3 6 11 12 18 19 rings
6 4 7 9 10 14 15 rings
6 7 9 13 16 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>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
002AC40B00000002

> <PUBCHEM_MMFF94_ENERGY>
68.1944

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.472

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 16271939193973789940
10369192 42 15070341317937223734
11578080 2 18117810322870811988
12236239 1 18334862696879372752
12403259 327 17559936771821600642
12553582 1 17749380422026951282
12633257 1 18342738516133623869
12788726 201 18123475140142334103
13726171 33 17841462480359292137
15375358 24 16272205271466312129
15537594 2 18040723566978307206
15842332 3 18262519311406452885
16752209 62 18272649069658479943
17349148 13 18272641368734541917
1813 80 17896602778481485374
20511986 3 18261664948070119508
20554085 129 17702664320910919737
20600515 1 17917705799110343625
20645477 70 16877664560868612544
21033648 29 16128654107122761809
21065201 7 17704079464688639109
212916 134 17917148282880907857
235170 7 14056999390928876234
23559900 14 17632587058319302764
23598291 2 18186801400273198173
23728640 28 18272085020230821827
238 59 16372106983981637842
2838139 119 13253420167672334211
338550 245 18339646637580653718
469060 322 13696719268035000531
5281201 14 15864073148063291348
5385378 56 17769667408514441041
573450 72 18342457024066857521
574716 61 17968095373312600111
602551 16 18131627885480222146
7064713 232 18271797965474103643

> <PUBCHEM_SHAPE_MULTIPOLES>
427.19
10.27
2.76
1.88
2.29
2.81
0.07
-0.04
1.72
2.31
-0.98
-1.88
0.14
-3.45

> <PUBCHEM_SHAPE_SELFOVERLAP>
922.277

> <PUBCHEM_SHAPE_VOLUME>
234.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$