20836088
  -OEChem-04182421053D

 32 33  0     1  0  0  0  0  0999 V2000
    5.2854   -1.0320    1.9353 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1981    0.4213    0.4672 O   0  5  0  0  0  0  0  0  0  0  0  0
   -5.1875    0.1422    1.1845 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8298   -2.0797   -0.1034 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6602   -2.7982   -0.0221 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3605   -0.6484    0.5617 N   0  3  2  0  0  0  0  0  0  0  0  0
    0.2392    0.6683   -1.4211 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4545    1.6941   -0.8963 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0415   -0.3102    0.0520 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5115    0.3401   -0.9271 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4865   -1.0499   -0.9923 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3314    0.7547    0.6067 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2216   -0.7247   -1.4818 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0665    1.0799    0.1171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5933    1.3356   -0.3945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0141   -0.0866   -0.4352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1844   -0.4818    0.0774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5228    2.2975    0.2359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1114    0.4874    0.7083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6902    1.9029    0.7470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4942   -1.9125   -0.0193 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0301   -1.8816   -1.4324 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7502    1.3388    1.4221 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7997   -1.3089   -2.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5430    1.9155    0.5736 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7353   -1.4576    0.0304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1175    0.1683   -2.2277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3737   -0.8372   -0.8838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2246    3.3394    0.2707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3650    2.6158    1.2076 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2327   -1.1479    2.1210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0798   -3.0260   -0.1700 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 31  1  0  0  0  0
  2  6  1  0  0  0  0
  3 19  2  0  0  0  0
  4 21  1  0  0  0  0
  4 32  1  0  0  0  0
  5 21  2  0  0  0  0
  6  9  1  0  0  0  0
  6 26  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 27  1  0  0  0  0
  8 15  2  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 11 13  1  0  0  0  0
 11 22  1  0  0  0  0
 12 14  2  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
 15 16  1  0  0  0  0
 15 18  1  0  0  0  0
 16 17  2  0  0  0  0
 16 28  1  0  0  0  0
 17 19  1  0  0  0  0
 17 21  1  0  0  0  0
 18 20  2  0  0  0  0
 18 29  1  0  0  0  0
 19 20  1  0  0  0  0
 20 30  1  0  0  0  0
M  CHG  2   2  -1   6   1
M  END
> <PUBCHEM_COMPOUND_CID>
20836088

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 -0.51
10 0.1
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 0.42
16 -0.14
17 0.03
18 -0.14
19 0.54
2 -0.75
20 -0.14
21 0.71
22 0.15
23 0.15
24 0.15
25 0.15
26 0.36
27 0.4
28 0.15
29 0.15
3 -0.57
30 0.15
31 0.4
32 0.5
4 -0.65
5 -0.57
6 0.49
7 -0.46
8 -0.49
9 0.01

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
13
1 1 acceptor
1 1 anion
1 2 acceptor
1 2 anion
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 donor
1 7 donor
1 8 acceptor
3 4 5 21 anion
6 15 16 17 18 19 20 rings
6 9 10 11 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
10

> <PUBCHEM_CONFORMER_ID>
013DEEF800000001

> <PUBCHEM_MMFF94_ENERGY>
67.9608

> <PUBCHEM_FEATURE_SELFOVERLAP>
66.163

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 17917699233027799384
10319926 262 18199748042833373894
10366900 7 17846488227692301313
11045977 3 18131632270599763152
11370993 144 17488475086957076125
12236239 1 17458350723198344605
12507557 5 15985100834007796985
12507560 40 17774447074910554100
12523318 42 18412819183732284681
12596602 18 18341325639834710936
12633257 1 18201447986193276233
13583140 156 17489581260000195149
13668630 136 15502382218074080128
13675066 3 17632293450312766292
13994607 96 12391510923435385951
14081887 123 18343305833915628743
14178342 30 18410300168291346693
1420 369 17313106302758627602
14341114 176 18272377434293751176
14739800 52 10735004198731230190
14844126 61 18339080501347093971
15188451 53 18410848893598212343
15788980 27 17022901246409255140
16120349 306 18260825947609908035
17349148 13 16950283988263040208
17780758 139 18410006619998218488
17857418 61 18333163972883780162
17977361 122 18259987089310649915
1813 80 17313396586544405862
19377110 9 18113339734909951116
200 152 15936410026824112820
20621476 91 18262220201905974192
20645477 70 14779554482845871774
20681677 274 18268988859331109497
21033648 29 16988552473245742874
21065199 12 18060143106708695716
21650355 55 18412830192256275005
21673915 165 18408039602592354474
22122407 14 15626231221181156555
23366157 5 17899709139238008005
23402539 116 18334852827007194143
23402655 69 9223235143636587076
23559900 14 17914358812668820525
26918003 58 18201719539595007697
339767 52 18187359935237934055
351380 3 17530965774089728058
474 4 13039187004619133996
5104073 3 18342178911611722881
5364581 5 18057309781715066968
559249 180 17895188858120455497
5924683 9 18131347544728481143
602551 16 18410296908617098446
67856867 119 18262805201879270868
7970288 3 17240775007482048651
90127 26 16414926236101819244
9709674 26 18130798815153171375

> <PUBCHEM_SHAPE_MULTIPOLES>
387.88
12.64
2.21
1.22
9.27
0.6
-0.06
2.97
-5.53
-3.15
-0.04
1.1
0.07
-0.21

> <PUBCHEM_SHAPE_SELFOVERLAP>
832.384

> <PUBCHEM_SHAPE_VOLUME>
212.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$