5462507
  -OEChem-05042418083D

 45 49  0     1  0  0  0  0  0999 V2000
   -1.1221    0.9702    1.4191 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0521   -0.4395    0.3667 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3343    3.7243    0.5242 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1150   -2.1901   -0.7020 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3556   -1.5334    0.3231 N   0  0  2  0  0  0  0  0  0  0  0  0
    0.6581   -0.5700    0.7944 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9774   -1.6680   -0.2316 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4010   -1.3571   -0.7980 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7994   -0.4595    1.2996 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6851   -0.6293    1.9423 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7318    0.7530    0.1063 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4765    0.0342   -1.5162 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1385   -0.6093    1.4407 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5940    1.0971   -0.9191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8423   -1.1918    0.4153 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1035   -1.7831   -1.2760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2655    1.5915    0.5510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3890   -1.5446   -0.9764 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7524   -1.5401   -0.0991 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5039    2.3981   -1.4171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3687    2.8823    0.0811 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5406    3.2895   -0.9036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1140   -1.0642   -0.2229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3091   -0.1601   -0.2018 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0142   -2.6467    0.2705 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6387   -2.1264   -1.5459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8864   -0.8639    2.3165 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5234   -1.5548    2.5114 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5431    0.1995    2.6480 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1429   -0.1150   -2.5521 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5057    0.4015   -1.5755 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4227    0.4138    1.1647 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7852   -0.8907    2.2812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0632   -2.1460    0.9161 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1663   -2.0892   -2.2821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1000   -1.6564   -1.7880 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1049   -0.5562   -0.4238 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9101   -2.2526   -0.9162 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3943   -1.8687    0.7261 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1565    2.7246   -2.2224 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4839    4.2968   -1.3099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8663    3.2560    1.1910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0901    0.7558   -0.7564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5807    0.0705    0.8314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1537   -0.6638   -0.6806 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 17  1  0  0  0  0
  2 15  1  0  0  0  0
  2 23  1  0  0  0  0
  3 21  1  0  0  0  0
  3 42  1  0  0  0  0
  4 23  2  0  0  0  0
  5  8  1  0  0  0  0
  5 13  1  0  0  0  0
  5 19  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  7 16  1  0  0  0  0
  7 25  1  0  0  0  0
  8 12  1  0  0  0  0
  8 26  1  0  0  0  0
  9 15  1  0  0  0  0
  9 27  1  0  0  0  0
 10 13  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 14  2  0  0  0  0
 11 17  1  0  0  0  0
 12 14  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 20  1  0  0  0  0
 15 18  1  0  0  0  0
 15 34  1  0  0  0  0
 16 18  2  0  0  0  0
 16 35  1  0  0  0  0
 17 21  2  0  0  0  0
 18 36  1  0  0  0  0
 19 37  1  0  0  0  0
 19 38  1  0  0  0  0
 19 39  1  0  0  0  0
 20 22  2  0  0  0  0
 20 40  1  0  0  0  0
 21 22  1  0  0  0  0
 22 41  1  0  0  0  0
 23 24  1  0  0  0  0
 24 43  1  0  0  0  0
 24 44  1  0  0  0  0
 24 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5462507

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.36
11 -0.14
12 0.14
13 0.27
14 -0.14
15 0.42
16 -0.29
17 0.08
18 -0.29
19 0.27
2 -0.43
20 -0.15
21 0.08
22 -0.15
23 0.66
24 0.06
3 -0.53
35 0.15
36 0.15
4 -0.57
40 0.15
41 0.15
42 0.45
5 -0.81
6 0.14
7 0.14
8 0.27
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 3 donor
1 4 acceptor
1 5 cation
5 1 6 9 11 17 rings
6 11 14 17 20 21 22 rings
6 5 6 7 8 10 13 rings
6 6 7 8 11 12 14 rings
6 6 7 9 15 16 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

> <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>
3

> <PUBCHEM_CONFORMER_ID>
005359EB00000001

> <PUBCHEM_MMFF94_ENERGY>
82.8104

> <PUBCHEM_FEATURE_SELFOVERLAP>
47.787

> <PUBCHEM_SHAPE_FINGERPRINT>
104564 63 18268426837079665341
10863032 1 17824550904912812271
10948715 1 17539695015751054740
11578080 2 17775286019367705240
116883 192 18340492153753796997
12035759 4 18267604535653013700
12293681 4 18260842475113210403
12422481 6 17912658903647622507
12730499 353 17758689128255227987
12788726 201 18261955124629089978
13004483 165 18336813205090736466
13009979 54 18059313027191177499
13134695 92 18335136535456660573
13140716 1 18339657671599310489
13464514 151 18044943621148957013
14181834 199 18127685139677512121
14955137 171 18122618629131163104
15163728 17 16373563918339749004
15238133 3 18187362091580236847
1601671 61 18341333293234271013
16945 1 18046097941233952034
17093844 170 17909262491034309861
17357779 13 18128800985171371271
1813 80 18336533980660999650
18393751 57 18121477293955955954
18981168 100 16880440900969843407
19765921 60 17615133612381558912
20600515 1 18200866378727931914
20626108 58 18200300152046909347
21304253 335 18270956963685757913
22112679 90 18337972094345766360
23402539 116 18337388227806719658
23419403 2 18127097901774209512
23557571 272 18270397179022734011
238 59 17762336220998225791
25 1 17901115435836278053
2748010 2 17112441925537517825
3052486 1 18191587441593346613
34934 24 18267589194161616460
5895379 119 18130521729886634225
6442390 28 17261884243155501272
7471813 234 18408319999336634004
7495541 125 18115035220436769043
81228 2 18265061223328517473

> <PUBCHEM_SHAPE_MULTIPOLES>
465.45
6.56
3.32
1.49
5.51
3.79
-0.21
-4.73
0.56
0.15
0.67
-0.71
-0.06
-0.94

> <PUBCHEM_SHAPE_SELFOVERLAP>
1045.603

> <PUBCHEM_SHAPE_VOLUME>
242.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$