69480999
  -OEChem-04232408213D

 29 30  0     0  0  0  0  0  0999 V2000
    7.4609   -0.2261   -0.1271 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.8099   -1.6360    0.6405 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7230   -1.9485    0.6622 O   0  5  0  0  0  0  0  0  0  0  0  0
   -4.5147   -1.6241   -1.4989 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5743    0.4653   -0.0713 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1789   -1.3856   -0.3159 N   0  3  0  0  0  0  0  0  0  0  0  0
   -5.8460    1.8242    0.0084 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7846    0.0042    0.2178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8242   -0.8958   -0.0166 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9811    0.3001   -0.0847 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5891   -0.4698    0.2759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1414   -0.4404   -0.0739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0622    1.3599    0.3945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4191    0.9153    0.1029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3793    1.8154    0.3369 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5434   -0.9227    0.2821 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8043    1.3604   -0.4642 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9287   -1.0855    0.2687 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1896    1.1977   -0.4773 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7518   -0.0253   -0.1108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7600    1.4174    0.0507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6128   -1.9535   -0.1610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2919    2.0921    0.6175 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2754    1.3807   -0.3959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5793    2.8741    0.4851 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9732   -1.7885    0.5873 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3795    2.3187   -0.7519 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3541   -2.0436    0.5566 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8188    2.0325   -0.7752 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2 11  2  0  0  0  0
  3  6  1  0  0  0  0
  4  6  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 24  1  0  0  0  0
  6 12  1  0  0  0  0
  7 21  3  0  0  0  0
  8  9  2  0  0  0  0
  8 11  1  0  0  0  0
  8 13  1  0  0  0  0
  9 12  1  0  0  0  0
  9 22  1  0  0  0  0
 10 16  2  0  0  0  0
 10 17  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  2  0  0  0  0
 13 23  1  0  0  0  0
 14 15  1  0  0  0  0
 14 21  1  0  0  0  0
 15 25  1  0  0  0  0
 16 18  1  0  0  0  0
 16 26  1  0  0  0  0
 17 19  2  0  0  0  0
 17 27  1  0  0  0  0
 18 20  2  0  0  0  0
 18 28  1  0  0  0  0
 19 20  1  0  0  0  0
 19 29  1  0  0  0  0
M  CHG  2   3  -1   6   1
M  END
> <PUBCHEM_COMPOUND_CID>
69480999

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
10
6
9
5
4
7
11
8
2
12
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.18
10 0.12
11 0.54
12 0.13
13 -0.15
14 0.07
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.57
20 0.18
21 0.48
22 0.15
23 0.15
24 0.37
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.52
4 -0.52
5 -0.55
6 0.91
7 -0.56
8 0.09
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0424322700000003

> <PUBCHEM_MMFF94_ENERGY>
65.3942

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.679

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 18196090174339157663
10595046 47 18410293623109483244
11315181 36 17968097559508962878
12091667 2 18411140246693638242
12107183 9 17688306785973390664
12166972 35 17822295733866402276
12236239 1 18407760344166408484
12616971 3 17603876606098928116
13167823 11 18410291406769331882
13288520 33 18342458166612281399
14251764 18 18260264166994794768
14528608 73 18408044035346328484
15183329 4 18113611279436534828
15196674 1 18409449202094601432
15250474 111 18336531759920827954
1577012 14 18260833713575137556
15778101 99 18410859828695750209
17834072 33 18410012152464552764
17844677 252 18339088180310424648
18681886 176 18342735248285802424
18927931 339 18342181089555812975
200 152 18411418431783312002
20300324 65 18342739632577135841
21236236 1 18411983572618466651
21267235 1 18337398226448373842
21709351 56 18333728026622821468
220451 1 17821729412373949442
23402539 116 18411979165433446884
23536379 177 18409167701637958160
23559900 14 18271800237728275960
29717793 49 18272656727906915900
300161 21 18408600344884749096
3004659 81 18408041802185003952
335352 9 18412542094566588189
34934 24 18336826386677332993
351380 180 18410856564531109168
3545911 37 18410013204605160584
4073 2 17968104148563977346
4214541 1 18410012139226326884
4325135 7 18412825793666042471
5104073 3 18410292514543672192
542803 24 17530967990646371308
559249 180 18410854352079593846
57724786 102 16226346892203704356
59755656 215 18341055103939392094
59755656 520 16877948234525421666
67856867 119 18337954592881906444
7495541 125 17775281699115531376
9709674 26 18411428293234529998

> <PUBCHEM_SHAPE_MULTIPOLES>
401.49
16.33
1.88
0.76
12.71
0.04
0.11
-0.57
1.64
-2.28
0
-0.31
0.16
-0.85

> <PUBCHEM_SHAPE_SELFOVERLAP>
858.953

> <PUBCHEM_SHAPE_VOLUME>
222.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$