644213
  -OEChem-04262409043D

 28 29  0     0  0  0  0  0  0999 V2000
   -0.8410   -3.3811    0.5342 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.8672   -1.5347   -1.3122 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9470    1.8004    0.0608 O   0  5  0  0  0  0  0  0  0  0  0  0
   -3.0876    2.7682   -0.5914 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2501    0.1221    0.3045 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7187    1.7600   -0.1918 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.9707   -0.7384   -0.1293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6554    0.4654   -0.2962 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4553   -0.7654   -0.4314 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6478    0.3337    0.2132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0208    0.5352   -0.0196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6512   -1.8722    0.3145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7014   -0.5985    0.4241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0165   -1.8023    0.5912 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3843   -0.3989   -0.7018 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2452    1.2691    1.0402 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7604   -0.1898   -0.7923 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6213    1.4785    0.9498 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3789    0.7489    0.0334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1107    1.3379   -0.6509 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7777    0.6950    1.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7648   -0.5814    0.6490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5613   -2.6770    0.9377 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9811   -1.1415   -1.3738 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6642    1.8427    1.7570 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3516   -0.7573   -1.5053 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1031    2.2094    1.5926 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4504    0.9118   -0.0370 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2  9  2  0  0  0  0
  3  6  1  0  0  0  0
  4  6  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 21  1  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  2  0  0  0  0
  8 11  2  0  0  0  0
  8 20  1  0  0  0  0
 10 15  2  0  0  0  0
 10 16  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 14  2  0  0  0  0
 13 22  1  0  0  0  0
 14 23  1  0  0  0  0
 15 17  1  0  0  0  0
 15 24  1  0  0  0  0
 16 18  2  0  0  0  0
 16 25  1  0  0  0  0
 17 19  2  0  0  0  0
 17 26  1  0  0  0  0
 18 19  1  0  0  0  0
 18 27  1  0  0  0  0
 19 28  1  0  0  0  0
M  CHG  2   3  -1   6   1
M  END
> <PUBCHEM_COMPOUND_CID>
644213

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
2
3

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

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

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

> <PUBCHEM_CONFORMER_ID>
0009D47500000001

> <PUBCHEM_MMFF94_ENERGY>
63.9035

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.602

> <PUBCHEM_SHAPE_FINGERPRINT>
10319926 262 18338784707275881762
10411042 1 17760371393635942587
10608611 8 18341895198940888206
10646746 165 18410576184607353340
11595378 159 17385999533780858300
12107183 9 17972304132594747570
12173636 292 18408036312499466063
12236239 1 16877942775706552534
12390115 104 18341065038040472545
12403259 415 18272940439801919160
12500047 106 18410293627278064366
12507560 40 18342176713152572742
12596602 18 16588032350014248168
12788726 201 17100051945779962418
13402501 40 18343300362038298601
13544592 145 18341624672516667766
13675066 3 18200877391582806154
14508225 48 17981312710692694103
15042514 8 18046354290869136195
15375358 24 18272370893053148230
17844677 252 18335990882299569584
18186145 218 17418099853542822134
18915476 22 17489039157950158047
200 152 15410900656305088290
20510252 161 18413110584673899955
20645477 56 18410578387545716065
20645477 70 17131564885914505190
21033648 29 18059847411470022664
21065198 57 18338797922621251474
21065199 12 18340206414106748018
21065201 7 18409167749041178866
21279426 13 18268999683255370134
212916 134 18336815433861823538
21650355 55 17974008646074697667
23402539 116 18267579286015339311
23493267 7 18411132554586546578
23557571 272 18339935895005839198
23559900 14 18341618066967749174
4028521 119 18273494554807490416
4214541 1 18410293631546417632
495365 180 17703779302699568074
5104073 3 18336267859881123658
633830 44 18271800185998303134
90127 26 18337678615441703208
90316 7 17385996265315950045
9981440 41 18260548888371046659

> <PUBCHEM_SHAPE_MULTIPOLES>
365.31
10.61
2.69
0.93
7.64
0.66
0.01
-5.75
-0.67
-3.44
-0.2
0.61
0.07
1.4

> <PUBCHEM_SHAPE_SELFOVERLAP>
781.164

> <PUBCHEM_SHAPE_VOLUME>
202.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$