53477717
  -OEChem-09232116293D

 35 36  0     1  0  0  0  0  0999 V2000
    0.0531    3.2702   -0.8769 I   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6904    1.1374    0.8782 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3999    1.2448    0.8730 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9302    0.4998   -0.6264 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3667   -1.3161   -0.7786 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3395   -2.0856    0.0807 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1730   -1.2785   -0.7326 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3071   -1.0719    0.2836 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8784   -0.6233   -0.3092 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6063    0.6925   -0.6836 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9559   -1.3353    0.4574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5109    0.5846    0.4751 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4117    1.2964   -0.2916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2387   -0.7313    0.8496 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9842    0.2778    0.1187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8602    0.5247    0.4648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0020    0.1177   -0.8617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8970    0.3134    1.3737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1805   -0.5007   -1.2796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0756   -0.3048    0.9559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2172   -0.7119   -0.3707 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4641   -0.9036   -1.7233 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9738   -2.3502   -0.8719 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9459   -1.1643    1.3147 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3307    1.2380   -1.2843 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1587   -2.3592    0.7597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9390   -1.2984    1.4575 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9362   -3.0146    0.1970 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0542   -1.9969    0.8025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2183    0.2836   -1.5955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7914    0.6281    2.4083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2864   -0.8126   -2.3150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8757   -0.4638    1.6739 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8311    2.1169    0.7475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9740   -1.3814   -0.0216 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2 12  1  0  0  0  0
  2 16  1  0  0  0  0
  3 15  1  0  0  0  0
  3 34  1  0  0  0  0
  4 15  2  0  0  0  0
  5 21  1  0  0  0  0
  5 35  1  0  0  0  0
  6  8  1  0  0  0  0
  6 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 15  1  0  0  0  0
  8 24  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 13  1  0  0  0  0
 10 25  1  0  0  0  0
 11 14  2  0  0  0  0
 11 26  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 27  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 30  1  0  0  0  0
 18 20  2  0  0  0  0
 18 31  1  0  0  0  0
 19 21  2  0  0  0  0
 19 32  1  0  0  0  0
 20 21  1  0  0  0  0
 20 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53477717

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
6
26
52
51
48
25
16
35
31
33
9
19
21
20
37
42
40
28
36
5
38
53
54
7
4
23
13
14
27
8
46
2
39
41
1
22
10
18
24
45
43
30
15
47
17
34
12
29
32
49
44
11
50

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 -0.08
10 -0.15
11 -0.15
12 0.08
13 0.08
14 -0.15
15 0.66
16 0.08
17 -0.15
18 -0.15
19 -0.15
2 -0.17
20 -0.15
21 0.08
25 0.15
26 0.15
27 0.15
28 0.36
29 0.36
3 -0.65
30 0.15
31 0.15
32 0.15
33 0.15
34 0.5
35 0.45
4 -0.57
5 -0.53
6 -0.99
7 0.14
8 0.33
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 donor
1 6 cation
1 6 donor
3 3 4 15 anion
6 16 17 18 19 20 21 rings
6 9 10 11 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
0330015500000003

> <PUBCHEM_MMFF94_ENERGY>
57.465

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.804

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 18187939339775185898
11036077 3 10375872982617592348
11089746 13 11819274485820511919
11135609 12 18119812667068228035
11806522 49 18342176665385862041
12166972 35 17385732374399163492
12236239 1 18202003222643578043
12403259 226 18265329500667578336
12403260 363 18188769419440702378
12516196 113 18409165523710029661
12623949 98 17846229795647989230
13533116 47 18342177795542795536
13583140 156 15502670337666182856
13862211 1 18334854991961251418
13911987 19 17822591476555359806
14170010 4 18336825394181418729
14341114 176 15339116861889659907
14341114 328 17060341812068584464
14787075 74 18201720665124125640
14840074 17 18272091621215423420
15183329 4 12757146857678543258
15788980 27 18334859398518185909
167882 2 17971200471554589236
17349148 13 17749680592890741024
17492 89 18121214273800353978
17834072 33 17918273155799793738
1813 80 18341907263773347533
18222031 100 18334290972497461968
19489759 90 15719392819452869769
19784866 240 18342457058858976343
200 152 18409449176683259969
20028762 73 18272647918397209758
21641784 216 17749969764491662500
23035841 295 17132119034931414366
23402539 116 18409731716479596081
23559900 14 16443345433672938309
283562 15 18115587037323223592
3009799 131 17894345583935688373
34797466 226 15864368938340247934
351380 180 14345797158067045055
4325135 7 18060701697428515030
4340502 62 15626229009267665388
5104073 3 18267019462776673256
5283173 99 17822563894012160637
5385378 56 10303550415241689349
67856867 119 18059011816982452217

> <PUBCHEM_SHAPE_MULTIPOLES>
415.65
13.25
2.25
1.14
0.1
2.15
0.03
-6.27
-1.04
1.31
-0.45
-1
0.03
-0.23

> <PUBCHEM_SHAPE_SELFOVERLAP>
864.528

> <PUBCHEM_SHAPE_VOLUME>
239.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$