5311068
  -OEChem-09272321073D

 31 32  0     1  0  0  0  0  0999 V2000
    2.5808    1.0221   -0.4692 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3726    0.1767    1.4257 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7254   -0.5220   -1.0827 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6070   -0.5034   -0.4073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3933    0.6486   -0.3985 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8712   -0.0633   -0.1668 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1107   -1.8508   -1.7797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6342    0.6411    0.2383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0618   -1.6631    0.2203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9054    1.8923   -1.0710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0890   -0.5186    0.8659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3029   -1.6708    0.8569 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3293   -0.5881    0.9675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4951    1.8616    0.2631 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4986    1.1377    0.5375 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6891    0.1786   -1.9276 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0153   -1.7155   -2.3845 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3091   -2.1910   -2.4446 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3258   -2.6507   -1.0628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4707   -2.5730    0.2466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8411    1.7409   -2.1538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5469    2.7643   -0.9246 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0714    2.1903   -0.6810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0527   -0.5420    1.3678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6557   -2.5726    1.3489 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4807    1.6388   -1.2655 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9991   -1.4635    1.5070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0026    2.6739    0.8078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7425    2.1861   -0.7531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4470    1.6706    0.7718 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2244    1.9381    0.5640 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 15  1  0  0  0  0
  1 26  1  0  0  0  0
  2 13  1  0  0  0  0
  2 15  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3 16  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  2  0  0  0  0
  5  8  2  0  0  0  0
  5 10  1  0  0  0  0
  6 13  2  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 11  1  0  0  0  0
  8 14  1  0  0  0  0
  9 12  1  0  0  0  0
  9 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 12  2  0  0  0  0
 11 24  1  0  0  0  0
 12 25  1  0  0  0  0
 13 27  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 15 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5311068

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
10
4
8
9
3
7
5
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 0.03
10 0.14
11 -0.15
12 -0.15
13 0.08
14 0.14
15 0.04
2 -0.57
20 0.15
24 0.15
25 0.15
26 0.27
27 0.15
3 0.32
31 0.15
4 -0.14
5 -0.14
6 -0.33
8 -0.14
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
2

> <PUBCHEM_CONFORMER_ID>
00510A5C00000001

> <PUBCHEM_MMFF94_ENERGY>
37.4909

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

> <PUBCHEM_SHAPE_FINGERPRINT>
11031198 65 17346600750770526846
11132069 177 18412262852418528513
12251169 10 18261392277617791776
12382932 28 18408046208119914129
12633257 1 18188480273077609480
12696612 119 18260271888317637340
12707595 3 12251904797810637440
13299463 15 9295288356554593989
13571099 52 18059287669593140935
13764800 53 18273219702775728505
14787075 74 16454622252296769110
15219456 202 18272662207378083918
15309172 13 17846498174978795302
15775835 57 18186804655795332464
16945 1 18270971266090221359
17804303 29 18044379327097865722
17846911 113 18337384955447880545
1813 80 15719957883253478570
18186145 218 18053673477755186277
18219364 16 17417525925136015152
19049666 15 18054237522339556295
19868273 293 12103578458646565283
20361792 2 14056714639029157874
20510252 161 18340778091380850601
20525323 117 18411133675499125007
21947302 44 17986957349321454239
22445834 79 17603578630005377434
23175994 123 17412485545171253342
232386 152 17603877744333761483
23388829 49 17977949308511664335
23402539 116 18338221769996644599
23493267 7 18337404785200707106
23526113 38 17696491584437204070
23557571 272 18340220660355045551
23559900 14 18264223425559602470
25 1 16271938137770290834
27216 239 18057307586622385184
2748010 2 18265073357202257991
495365 180 17702098071752298855
7097593 13 17895743011806599954
77492 1 16733278918448802991
81228 2 18190482561493879627
90316 7 17894343367574678573

> <PUBCHEM_SHAPE_MULTIPOLES>
298.73
5.75
1.99
1.32
1.13
0
-0.21
2.1
2.41
-0.92
-0.36
0.62
-0.35
0.74

> <PUBCHEM_SHAPE_SELFOVERLAP>
639.592

> <PUBCHEM_SHAPE_VOLUME>
168.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$