5982226
  -OEChem-04162403553D

 62 65  0     0  0  0  0  0  0999 V2000
   -2.7714   -0.6460   -0.9257 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.3659    1.0378    0.0606 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7692   -0.6213    1.4270 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9690   -1.2849    0.0438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2277   -1.2180    0.1082 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8137   -0.2447    0.0617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7248    0.3982    0.8805 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1885   -0.3742    0.0365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6873    0.3422   -0.5093 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7625    0.9680    0.0477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4993   -1.6836    2.2523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6481    0.0403    2.2323 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9372   -2.1471   -1.2256 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9637   -2.1617    1.3036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2330   -2.2888    0.0922 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5171   -0.5904    0.0765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5628   -0.8853   -2.3624 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6907    2.3180    0.0803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5542    1.2956    1.5326 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5344   -0.7086    0.0221 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0642   -1.9599    0.0773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4699    1.1723   -1.2956 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6955    1.9933    0.0450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3514    2.1414    0.7580 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4706    0.3253    0.0190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3092    2.0800   -0.6449 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0546    1.6649    0.0305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6739   -1.7686   -2.8881 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4547    2.8059   -1.3361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8041   -2.4505    2.6120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9932   -1.2449    3.1266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2676   -2.1950    1.6599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8611   -0.6675    2.5093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2040    0.8965    1.7162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0477    0.4410    3.1730 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8203   -1.5259   -2.1228 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8843   -2.6887   -1.3453 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1618   -2.9119   -1.2570 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9196   -2.6911    1.4067 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8482   -1.5530    2.2094 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2014   -2.9396    1.3344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5721   -3.3172    0.0912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2030    0.2129    0.0056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5015    0.0715   -2.8911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5969   -1.3844   -2.4927 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7243    2.2295    0.5904 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2458    3.0674    0.6559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5891    1.3460    2.6154 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8597   -1.7431    0.0133 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7279   -2.8043    0.0686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4553    1.1463   -2.3790 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4051    3.0381    0.0476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0112    2.8550    1.2440 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5319    0.0926    0.0075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9373    2.7474   -1.2291 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7990    2.4568    0.0266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7080   -2.7268   -2.3571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6609   -1.3046   -2.7963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5086   -1.9831   -3.9491 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3974    2.9485   -1.8742 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8498    2.0922   -1.9058 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9246    3.7634   -1.3235 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  1  9  1  0  0  0  0
  1 17  1  0  0  0  0
  2  6  1  0  0  0  0
  2 10  1  0  0  0  0
  2 18  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6 16  2  0  0  0  0
  7  9  1  0  0  0  0
  7 19  2  0  0  0  0
  8 10  1  0  0  0  0
  8 20  2  0  0  0  0
  9 22  2  0  0  0  0
 10 23  2  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 15 21  2  0  0  0  0
 15 42  1  0  0  0  0
 16 21  1  0  0  0  0
 16 43  1  0  0  0  0
 17 28  1  0  0  0  0
 17 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 29  1  0  0  0  0
 18 46  1  0  0  0  0
 18 47  1  0  0  0  0
 19 24  1  0  0  0  0
 19 48  1  0  0  0  0
 20 25  1  0  0  0  0
 20 49  1  0  0  0  0
 21 50  1  0  0  0  0
 22 26  1  0  0  0  0
 22 51  1  0  0  0  0
 23 27  1  0  0  0  0
 23 52  1  0  0  0  0
 24 26  2  0  0  0  0
 24 53  1  0  0  0  0
 25 27  2  0  0  0  0
 25 54  1  0  0  0  0
 26 55  1  0  0  0  0
 27 56  1  0  0  0  0
 28 57  1  0  0  0  0
 28 58  1  0  0  0  0
 28 59  1  0  0  0  0
 29 60  1  0  0  0  0
 29 61  1  0  0  0  0
 29 62  1  0  0  0  0
M  CHG  1   1   1
M  END
> <PUBCHEM_COMPOUND_CID>
5982226

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
34
1 -0.04
10 0.1
15 -0.14
16 -0.15
17 0.35
18 0.37
19 -0.15
2 -0.57
20 -0.15
21 -0.15
22 -0.15
23 -0.15
24 -0.15
25 -0.15
26 -0.15
27 -0.15
3 0.2
4 0.28
42 0.15
43 0.15
48 0.15
49 0.15
5 0.32
50 0.15
51 0.15
52 0.15
53 0.15
54 0.15
55 0.15
56 0.15
6 -0.04
7 -0.14
8 -0.14
9 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 cation
3 3 11 12 hydrophobe
3 4 13 14 hydrophobe
5 1 3 5 7 9 rings
5 2 4 6 8 10 rings
6 7 9 19 22 24 26 rings
6 8 10 20 23 25 27 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
005B481200000002

> <PUBCHEM_MMFF94_ENERGY>
116.1857

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.697

> <PUBCHEM_SHAPE_FINGERPRINT>
10906281 52 18336839658258010084
11089746 13 17775563139790623344
11135926 11 17967524667587258466
11370993 144 17967813812452530099
11513181 2 17056978268344259340
12166972 35 18129658732911077456
12236239 1 18060137635194777442
12422481 6 18113897195752905876
12633257 1 16008760116703610287
12788726 201 18129095624128535640
13402501 40 18260545597777458885
13583140 156 17967533501649678187
14294032 229 17346602950938605209
14790565 3 17830464139415869308
14849402 71 13118587172654078766
14856354 85 15430045395881472106
14950920 106 12757445950726984349
15064981 113 16629686111425034292
15081414 286 18337119990425741068
15238133 3 17531541914072435492
15484559 13 16102176462904108764
1601671 61 18409731798775181636
16112460 7 18124321497417690921
16988056 13 13238550156788634393
17349148 13 18201997776588500250
17780758 139 12179840602603148063
20511986 3 18131057226144946160
21033648 144 18187359901067957207
21033648 29 18337947991232122088
21298829 104 18271248205666519897
21421861 104 17822842079977170530
22122407 14 18047759187751485393
22393880 68 17346308353902965996
23227448 37 18410577280188062663
2838139 119 18338232670249205625
3388396 114 17624402482862512645
350125 39 18265621072553460331
4169191 19 18192706981255712212
469060 322 17039799928442839139
474 4 18342457002423391279
5081480 168 17628110864888389030
508706 21 17967805063936483813
5104073 3 17967530168823414338
57724786 102 18335424517282476680
6328613 192 18411706525927741476
633830 44 18411136896524779998

> <PUBCHEM_SHAPE_MULTIPOLES>
586.84
14
2.86
1.93
8.28
0.59
-0.49
6.5
0.12
0.07
-0.39
-3.29
-0.86
-0.62

> <PUBCHEM_SHAPE_SELFOVERLAP>
1274.858

> <PUBCHEM_SHAPE_VOLUME>
325

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$