441328
  -OEChem-10191920563D

 30 31  0     1  0  0  0  0  0999 V2000
   -1.3363   -2.4298   -0.6231 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4114    1.6222    0.3204 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8746   -0.5501    0.2712 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2017    2.4248    1.0099 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4604    2.5899   -1.1728 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6899    0.4426   -0.7565 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6590    0.0453    0.2818 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1286   -1.3995   -0.6091 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9469   -1.3237    0.6692 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4385   -0.9312    0.5885 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9164    0.5226    0.4063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4226    0.4879   -0.0634 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5808   -0.3735   -0.3558 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3948   -1.8877   -0.4242 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9996    0.0377   -0.6683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2403    1.9431   -0.1685 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2077   -0.2667    0.1161 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0113   -0.9538    1.1783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6026   -1.5564    1.6840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9986   -1.0848    1.5158 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9409   -2.2910   -1.2836 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8052   -2.3496    0.4804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5815   -1.3210   -1.4656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0079   -0.9171   -0.7897 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1260    1.1252   -0.6420 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2573   -0.3018   -1.6794 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3383    3.3959    0.9839 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8780   -2.0357    1.1009 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7026   -0.5972    2.1641 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0710   -0.7220    1.0390 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 14  1  0  0  0  0
  2 11  2  0  0  0  0
  3 15  1  0  0  0  0
  3 17  1  0  0  0  0
  4 16  1  0  0  0  0
  4 27  1  0  0  0  0
  5 16  2  0  0  0  0
  6 17  2  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  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 10  1  0  0  0  0
  9 19  1  0  0  0  0
 10 11  1  0  0  0  0
 10 20  1  0  0  0  0
 12 13  2  0  0  0  0
 12 16  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 21  1  0  0  0  0
 14 22  1  0  0  0  0
 15 25  1  0  0  0  0
 15 26  1  0  0  0  0
 17 18  1  0  0  0  0
 18 28  1  0  0  0  0
 18 29  1  0  0  0  0
 18 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
441328

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.45
10 0.26
11 0.58
12 0.12
13 -0.28
14 0.37
15 0.42
16 0.71
17 0.66
18 0.06
2 -0.57
23 0.36
24 0.36
27 0.5
3 -0.43
4 -0.65
5 -0.57
6 -0.57
7 -0.39
8 -0.93
9 0.44

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 2 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 8 cation
1 8 donor
3 4 5 16 anion
4 7 9 10 11 rings
6 1 7 9 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0006BBF000000001

> <PUBCHEM_MMFF94_ENERGY>
51.9007

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.985

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18335423477947876723
11132069 177 18343024354644035234
11578080 2 17751895112425890244
11680986 33 17978508959845819083
12119455 92 17131829829161205518
12236239 1 18113059342254150598
12382932 28 18340215089534419507
13132413 78 18410017675233404468
13140716 1 18339085993992456848
13214271 11 18272930496847121053
13862211 1 18340483460719416991
14420673 8 17832701267610936370
14614273 12 18191871110881718301
15209294 21 17631469903166004107
15375462 189 18187644725971563218
16945 1 18267882725359589631
17804303 29 18271530900217893073
17846911 113 18342456993838276808
200 152 17675919898343996954
20510252 161 18271248214313690568
20600515 1 18411708698595208892
21029758 11 18343581875964516265
21029758 27 18261965153409309295
21267235 1 18337685194825581438
21339142 126 18336819823476837294
22182313 1 18126588755308576639
2297311 6 18271257053857552174
23366157 5 17901662997043378884
23402539 116 18341886398938339199
23419403 2 16338022157763977127
23463225 33 18335145310159268102
23557571 272 18130240297700951422
23559900 14 18058163002389560712
2748010 2 18125181367487380327
34934 24 18337390418798846091
5104073 3 18408042909985847808
81228 2 18121242911982329152
90316 7 18334010562757218484

> <PUBCHEM_SHAPE_MULTIPOLES>
334.97
7.89
2.49
0.97
8.4
0.8
0.03
-2.07
1.5
-1.42
-0.33
0.31
0.05
-0.53

> <PUBCHEM_SHAPE_SELFOVERLAP>
690.224

> <PUBCHEM_SHAPE_VOLUME>
193.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$