62636658
  -OEChem-04262413513D

 34 36  0     0  0  0  0  0  0999 V2000
    2.8052   -1.2006    1.5196 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3760   -1.8494    0.7300 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4426    0.1217   -0.1823 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0551    0.6674    0.5826 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3936    1.0141    0.4063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9481    0.2513    0.0057 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7909    0.6417   -0.0052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2103   -0.5236   -0.4102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8230   -0.6497   -0.5946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7316    0.5179    0.3858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4545    1.2793    0.7911 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4371   -0.4521    0.5707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8339    1.4045    0.9743 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4411    1.4045   -0.9753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1136   -1.4163   -1.0030 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7335   -0.7831    0.1766 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7375    1.0733   -1.3695 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3837   -0.0205   -0.7935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4779   -1.2649   -0.8018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8932   -0.2155   -0.0073 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3265    1.0210    1.5019 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1935    2.0444    0.0837 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7599   -0.6442   -0.7671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4285   -1.4562   -1.2105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8159    2.0073    1.2823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2060    2.2183    1.5942 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9510    2.2582   -1.4358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7587   -2.2348   -1.6250 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2436    1.6667   -2.1254 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3935   -0.2672   -1.1103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1903   -1.9458   -1.2524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9478   -0.0475    0.1853 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8556   -1.0020    1.5370 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2618   -1.9254    0.3355 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 33  1  0  0  0  0
  2 16  1  0  0  0  0
  2 34  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 23  1  0  0  0  0
  4 10  1  0  0  0  0
  4 20  2  0  0  0  0
  5  7  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6  9  2  0  0  0  0
  6 11  1  0  0  0  0
  7 12  2  0  0  0  0
  7 14  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 15  1  0  0  0  0
  9 24  1  0  0  0  0
 10 13  1  0  0  0  0
 11 13  2  0  0  0  0
 11 25  1  0  0  0  0
 12 16  1  0  0  0  0
 13 26  1  0  0  0  0
 14 17  2  0  0  0  0
 14 27  1  0  0  0  0
 15 19  2  0  0  0  0
 15 28  1  0  0  0  0
 16 18  2  0  0  0  0
 17 18  1  0  0  0  0
 17 29  1  0  0  0  0
 18 30  1  0  0  0  0
 19 20  1  0  0  0  0
 19 31  1  0  0  0  0
 20 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
62636658

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.53
10 0.31
11 -0.15
12 0.08
13 -0.15
14 -0.15
15 -0.15
16 0.08
17 -0.15
18 -0.15
19 -0.15
2 -0.53
20 0.16
23 0.4
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.87
30 0.15
31 0.15
32 0.15
33 0.45
34 0.45
4 -0.62
5 0.51
6 0.1
7 -0.14
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 donor
1 2 donor
1 3 cation
1 3 donor
1 4 acceptor
6 4 8 10 15 19 20 rings
6 6 8 9 10 11 13 rings
6 7 12 14 16 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
10

> <PUBCHEM_CONFORMER_ID>
03BBC27200000001

> <PUBCHEM_MMFF94_ENERGY>
67.6641

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.632

> <PUBCHEM_SHAPE_FINGERPRINT>
10595046 47 18410295847538857708
10912923 1 18341338837710301552
11128504 68 18259985997993025468
11524674 6 15339121251857634717
11545043 162 16774080665447626523
12107183 9 17690000037642395992
12236239 1 18409450280099692241
12616971 3 18334297547876010353
12730499 353 16226049985525094952
12969540 114 15864062213261269347
13167823 11 18410011035219148331
13288520 33 17988927790824165821
13533116 47 18335138687594017338
13675066 3 15697998543711591496
13760787 5 18186803586385327269
13862211 1 17917424372200724967
14251752 14 18335697209610496205
14341114 176 13542468669967478610
14386348 63 16128660747163085652
14528608 73 18040998470422861876
15183329 4 18413392029395941917
15250474 111 18411410717806569534
15348495 7 15267053796316675463
15375358 24 14923942366384086984
17349148 13 18272936041866269109
17834072 33 18409450297321720468
17844677 252 17275108348685634945
17857418 61 18413668006703801958
18222031 100 17704068538413163765
18681886 176 18059858411150337980
18927931 339 17775006812950767319
19489759 90 16845576405286720699
200 152 18260547822738998225
20374829 77 17917711322944103141
20612939 158 17894636959312981436
20645477 70 17458622290186514170
21033648 29 16443335520508741429
21267235 1 18130793416985928247
220451 1 18411426119790544079
22061861 79 17095521781679086586
221357 26 17313380119545146188
22646028 1 18411980264829036380
22950370 63 18410012152142870853
2297311 6 17417822746168355169
23402539 116 18060697291240683253
23522609 53 18125470633245193841
23557571 272 16916522375509939337
23559900 14 17774999145743560633
23596394 208 16443338746218727106
239999 70 16845577530731780092
29717793 49 18408605838274346094
3004659 81 18342462543310602348
335352 9 18060138752719984117
338550 245 18202002122969018350
34797466 226 14707222006152728758
351380 3 18412823599117101971
4214541 1 18202567259034191513
465052 167 18271529783357903038
5104073 3 17703511112009037083
5281201 14 17167860838325496228
542803 24 18260551129921702037
559249 180 18341890745534698839
573450 72 18272652316068323273
5924683 9 14117218625407695037
59755656 215 17346324773515681023
67856867 119 18199746006792431736
7495541 125 17632293510094239992
960060 61 18186523224137501332

> <PUBCHEM_SHAPE_MULTIPOLES>
389.89
15.02
1.52
1.13
0.26
0.1
-0.02
4.02
-1.81
0.1
0.13
-0.99
0.05
-2.1

> <PUBCHEM_SHAPE_SELFOVERLAP>
860.809

> <PUBCHEM_SHAPE_VOLUME>
208.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$