5419
  -OEChem-04262418023D

 31 33  0     1  0  0  0  0  0999 V2000
   -2.8622    0.2422   -0.8270 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5350    0.5008    1.0036 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4786   -0.4780   -0.9904 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5201   -2.0074   -0.8843 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0800   -2.4999    0.4289 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8230    0.1293   -0.5163 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5384   -2.0696    0.5479 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7546   -0.6108    0.2357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6394    0.1116   -0.2417 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1010    1.4740   -0.8171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7980    0.7903    0.1075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9023    1.0073    1.3365 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9469    0.0010    0.6540 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2843    2.0729   -0.3862 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2074    1.3362    0.3489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6093   -0.2228   -2.0513 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0513   -2.4415   -1.7155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5472   -2.3793   -0.9814 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0163   -3.5928    0.4817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4971   -2.1093    1.2756 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1496   -2.6600   -0.1463 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8869   -2.2902    1.5641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1050   -0.0321   -1.7709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6058    0.0843    0.3216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2240    1.7315   -0.2517 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3912    2.0638   -1.3927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8412    2.0702    1.5934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2915    0.4663    2.2054 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6827   -0.5650    1.2203 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4854    3.1127   -0.6264 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1319    1.7989    0.6813 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 11  1  0  0  0  0
  1 23  1  0  0  0  0
  2  9  2  0  0  0  0
  2 12  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  9  1  0  0  0  0
  3 16  1  0  0  0  0
  4  5  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5  7  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  2  0  0  0  0
  7  8  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 13  2  0  0  0  0
 10 14  1  0  0  0  0
 10 26  1  0  0  0  0
 11 12  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 15  1  0  0  0  0
 13 29  1  0  0  0  0
 14 15  2  0  0  0  0
 14 30  1  0  0  0  0
 15 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5419

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.82
10 -0.15
11 0.37
12 0.25
13 -0.15
14 -0.15
15 -0.15
2 -0.7
23 0.4
26 0.15
29 0.15
3 0.2
30 0.15
31 0.15
6 -0.14
7 0.14
8 -0.14
9 0.44

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 donor
3 1 2 9 cation
5 1 2 9 11 12 rings
6 3 4 5 6 7 8 rings
6 6 8 10 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
0000152B00000001

> <PUBCHEM_MMFF94_ENERGY>
38.034

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.392

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18334574599025778572
10465860 228 18199196087616344393
108231 29 15596395255891365684
10980938 120 18334853900954811252
11471102 22 18114181882689433200
11578080 2 11531037568328607807
11640471 11 17988363676518057969
12202030 40 14130153215571648176
12423570 1 14670837714664255942
12491281 212 18202004382121224160
13140716 1 18335411431049830522
13172582 1 18334849524488547238
13764800 53 18057052508356186059
14617773 55 18051964015972439590
14787075 74 18056196028091345771
14817 1 11182670619197331551
15309172 13 18334294283690354812
15502708 68 18335980882982422362
15775835 57 18273495680183867513
15906896 17 18126847333187066807
16945 1 18261674779081006734
17357990 137 17916876707218037555
18186145 218 18271812297864288309
19049666 15 17243286124520228949
19837323 101 17345768510699640919
20510252 161 17690841580950119682
21524375 3 18343585174130173549
23184049 59 18336259064004027632
23419403 2 14494643411744472019
2748010 2 18335431208894550750
276578 36 18341338833293683536
305870 269 18411704244545291609
430814 3 18342174479273901546
4340502 62 18335994112531480571
474 4 18411705370127540153
528862 383 18335413530650709954
63268167 104 18410845551807415044
6333272 397 18411141372148980721
7364860 26 18057610867010887767
77492 1 18059845143558192527
81228 2 17689164825438387658
8272917 22 18337675187952286157

> <PUBCHEM_SHAPE_MULTIPOLES>
298.73
5.12
2.35
1.09
2.43
1.13
0.06
-2.96
1.13
-1.06
0.02
0.38
-0.05
-0.63

> <PUBCHEM_SHAPE_SELFOVERLAP>
644.579

> <PUBCHEM_SHAPE_VOLUME>
159.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$