5282252
  -OEChem-04242411363D

 30 32  0     0  0  0  0  0  0999 V2000
    3.8913   -1.8830   -0.0128 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0847    3.4995    0.0754 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.9396    2.3126    0.0404 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3337    2.3333   -0.0333 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5650   -2.0065   -0.0077 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7084    2.4320    0.0411 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.5846    0.9739   -0.0052 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8138   -1.2089   -0.0054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3731   -2.6034    0.0230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5706   -0.0849   -0.0203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8589   -2.6422    0.3770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0819   -0.1709   -0.0631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6213   -1.5680   -0.3848 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6691   -1.0733   -0.0048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9395    1.2315   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2280    0.2809   -0.0055 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3857    1.4346    0.0032 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5489    0.1066   -0.0070 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7854   -1.3639   -0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2219   -3.0597   -0.9632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8291   -3.2180    0.7500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2680   -3.6320    0.1458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9871   -2.4873    1.4559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4997    0.1401    0.9025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4940    0.4412   -0.8729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6885   -1.6168   -0.1393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5354   -1.7590   -1.4626 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8742    2.4003    0.0211 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5453    0.6595   -0.0539 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8894    2.6517    0.6983 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  2  0  0  0  0
  2  6  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  4 30  1  0  0  0  0
  5 14  2  0  0  0  0
  5 19  1  0  0  0  0
  6 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 29  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 14  1  0  0  0  0
  9 11  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 12  1  0  0  0  0
 10 15  1  0  0  0  0
 11 13  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 12 13  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 28  1  0  0  0  0
 18 19  1  0  0  0  0
M  CHG  2   2  -1   6   1
M  END
> <PUBCHEM_COMPOUND_CID>
5282252

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.57
10 -0.14
12 0.14
14 0.42
15 0.2
16 0.01
17 -0.15
18 0.11
19 0.77
2 -0.52
28 0.15
29 0.4
3 -0.52
30 0.4
4 -0.38
5 -0.66
6 0.84
7 -0.52
8 -0.12
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.8

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
6

> <PUBCHEM_CONFORMER_ID>
005099CC00000001

> <PUBCHEM_MMFF94_ENERGY>
50.6359

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.993

> <PUBCHEM_SHAPE_FINGERPRINT>
10319926 262 18124568940101794034
10411042 1 18266459982614228379
10608611 8 18411979144095649786
10616163 171 18411703218180015774
10967382 1 18122625225736757583
1100329 8 18195808470658165608
11578080 2 17242144943356916756
116883 192 18413110532739049631
12553582 1 18267024049400856879
12954195 1 18198367155192516172
13027679 85 18194681695063037797
13132413 78 18125162885936669757
13140716 1 18338524045103993153
138480 1 16032673017360404521
14178342 30 18192412105542668994
14223421 5 18412544331800885344
14787075 74 17681837637011908042
14790565 3 17544488899745133501
15196674 1 18410574015680829159
15375462 6 18339643442404073070
15442244 35 18337389323413783306
16945 1 18410014342344037706
193761 8 18410856546923783680
19591789 44 17257939186860462463
20510252 161 18342175548820874945
20711985 365 18410572851327804631
20905425 154 18341336685978821284
21029758 11 18267859670075241631
21267235 1 18410301340675694894
21501502 16 18410857633682352408
21524375 3 17755870718611242265
221490 88 18410581686587371834
23184049 29 18410290298551673010
2334 1 18410855434506180997
23366157 5 18113621179884836630
23402539 116 18198897204979005606
23557571 272 18271817838583090340
23558518 356 18261679198792193560
23559900 14 18412537696366576410
238 59 16671306874142902629
2748010 2 17762894772535766793
3091708 16 9134684888119642641
335352 9 18266740177563168766
34934 24 18267578203145308959
350125 39 18338522932496622480
352729 6 18268147552705048069
5104073 3 18410856594079124419
54173680 148 18410013208689183299
58051976 378 18339923830980852868
7097593 13 17898839154962545026
7364860 26 17618786203278742729
81228 2 18334297573782957841
8809292 202 18408325462514383571
9709674 26 18341896247156131966

> <PUBCHEM_SHAPE_MULTIPOLES>
352.59
6
3.56
0.6
2.11
1.85
0
-1.62
-0.16
-1.17
0.16
-0.1
-0.07
0.03

> <PUBCHEM_SHAPE_SELFOVERLAP>
783.387

> <PUBCHEM_SHAPE_VOLUME>
185.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$