8749444
  -OEChem-04262400473D

 32 34  0     0  0  0  0  0  0999 V2000
   -1.9415    1.8683    0.1086 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0383   -0.6828    0.6522 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3398   -1.2064   -1.1197 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4759   -0.6298   -0.4019 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3933    0.8831   -0.5711 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6018    0.0094    0.2624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0409   -1.3719    0.6453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6262    1.1486    0.6112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7247   -1.6828   -0.0897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2386    0.7726    0.2168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8115   -0.5065   -0.0805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9162    0.5596   -0.3332 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7432    0.7504   -1.1174 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290    0.0040   -0.9433 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8346    0.2652   -0.1997 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7159    0.2653    1.2066 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0287   -0.2164   -0.6498 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8543   -0.2299    1.8033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5571    0.1793    0.7716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8076    0.0222   -0.8158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7777   -2.1509    0.4195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8692   -1.3977    1.7291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6532    1.3303    1.6925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9450    2.0697    0.1107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9431   -1.9475   -1.1312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2378   -2.5474    0.3744 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6096    1.8698   -0.4573 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0395    0.6267   -2.1669 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6137    1.8279   -0.9614 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8543    0.6060    1.7666 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3716   -0.3239   -1.6696 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0475   -0.3471    2.8604 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 12  1  0  0  0  0
  2 17  1  0  0  0  0
  2 18  1  0  0  0  0
  3 14  2  0  0  0  0
  4 11  1  0  0  0  0
  4 12  2  0  0  0  0
  5 12  1  0  0  0  0
  5 14  1  0  0  0  0
  5 27  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7  9  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 10  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 11  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 11  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  2  0  0  0  0
 16 30  1  0  0  0  0
 17 31  1  0  0  0  0
 18 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
8749444

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
28
5
10
16
12
8
30
11
3
21
6
2
15
9
7
4
25
22
17
14
32
20
24
26
18
29
31
27
23
19
13

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.08
10 -0.14
11 0.05
12 0.44
13 0.24
14 0.57
15 -0.18
16 -0.15
17 -0.11
18 -0.11
2 -0.08
27 0.37
3 -0.57
30 0.15
31 0.15
32 0.15
4 -0.57
5 -0.49
8 0.18
9 0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 3 acceptor
1 5 donor
5 1 4 10 11 12 rings
5 2 15 16 17 18 rings
6 6 7 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
3

> <PUBCHEM_CONFORMER_ID>
0085818400000001

> <PUBCHEM_MMFF94_ENERGY>
20.8323

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.44

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 17917982902690554816
10354089 29 15698282218391786370
10447042 23 15285351813418388368
106641 1 18409444830619630696
10688039 33 17131836443537644112
10912923 1 18113626706605972045
11045977 3 17703788149925892610
11315181 36 18334580156929997257
12107183 9 17466496811875735040
12236239 1 17894353280258541956
12403259 415 17632578236735746164
12516196 113 17095241428226884676
12555020 224 16008748030691896859
12596602 18 18334009510780310464
12839892 36 18410851057855911398
12916748 109 9583520927471465389
13167823 11 17821729454954175130
13288520 33 17821728338579189341
13533116 47 17385722495958688080
13668630 136 16443067196537151242
13675066 3 17846498132345594764
13862211 1 18337391642970410319
13914758 101 17385995145194181029
13955234 65 15841000966391854350
14178342 30 18268437845017950716
14251718 22 8574708000943601122
14251752 14 17240754074280666373
14251764 18 18334857230229666374
14251764 75 16483575572186222336
14341114 176 18060420218542037096
14528608 73 11239994559996710730
15048467 5 12103845657283820258
15183329 4 11819265646651021324
15188451 53 18338786914003224607
15348495 7 17774999141495955698
15788980 27 17095240319739979437
17349148 13 17967819352975990766
17834072 33 17748829622646864404
17834072 8 12468354665587012579
17857418 61 17748541550072782002
17862501 102 18113617884811483848
1813 80 17023191479141027766
18222031 100 17822012008468980316
18785283 64 17487890327112961816
19489759 90 18343582932684694257
19784866 240 16950284000715567983
200 152 16515683342603282245
204376 136 15195567909438189077
20645477 56 17060618893167397724
20645477 70 14996278103115968936
20871999 31 11386359318729822494
21033648 29 17059763430234703312
220451 1 17458351844142357390
22061861 79 14562526275905563970
22079108 93 16056878065376035559
22646028 1 17821446867686520828
22849339 104 8502075405417412585
22854114 59 17489870440374964820
2297311 6 18271820003246821876
23366157 5 17828207919595487805
23402539 116 18260546727701549669
23402655 69 11239997854410764940
23557571 272 18129956580361357221
23559900 14 18128833961835467670
23590187 198 17967532367582639123
26918003 58 18409731768235449037
2767999 5 13542460964822692466
314194 84 16732983111635535952
345986 75 17168966929727807088
3472631 163 10952044585222330402
351380 3 17603583024015357898
465052 167 17748830717911192378
5104073 3 18338527451134781265
5374978 207 18412265064390275316
559249 180 18040994025664492835
573450 72 18260547818554787689
5924683 9 17417519349963552503
59755656 215 18130797711542092982
67856867 119 18188778382320758924
960060 61 14129058106470024946

> <PUBCHEM_SHAPE_MULTIPOLES>
362.3
14.76
1.44
1.18
5.05
0.02
0.21
-3.58
4.49
-1.68
0.02
1.47
-0.05
-0.53

> <PUBCHEM_SHAPE_SELFOVERLAP>
748.455

> <PUBCHEM_SHAPE_VOLUME>
210

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$