2809
  -OEChem-04262408553D

 33 35  0     1  0  0  0  0  0999 V2000
    3.2241   -3.3972   -1.5102 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.4825   -0.1297    1.5907 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4480    0.5696   -1.0428 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1283    2.4269   -0.9695 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6910   -1.4967    1.2156 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0279    1.0790   -0.2116 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3401   -0.9738   -0.1264 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1208    0.5039   -0.1024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4863   -1.8622    0.5803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2097    0.2661   -0.4092 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2972    1.3993    0.0938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5121   -0.4350    0.8955 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4776   -1.4633   -0.7892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1002   -3.2059    0.6996 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8217   -2.8117   -0.7024 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0431   -3.6791    0.0561 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3819    0.9535    0.8381 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2941    2.6688   -0.4698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2786    1.2219   -0.8322 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4821    1.7913    1.0220 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3941    3.5065   -0.2861 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4880    3.0677    0.4597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0830   -0.4512   -1.2297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0243   -2.1192    1.9475 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1040   -0.7959   -1.3777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7067   -3.9069    1.2693 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3063   -4.7297    0.1478 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3971   -0.0160    1.3270 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4576    3.0292   -1.0622 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3300    1.4536    1.6107 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3998    4.4999   -0.7251 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3438    3.7207    0.6043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1636    1.1805   -1.3201 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2 12  2  0  0  0  0
  3 19  1  0  0  0  0
  3 33  1  0  0  0  0
  4 19  2  0  0  0  0
  5  9  1  0  0  0  0
  5 12  1  0  0  0  0
  5 24  1  0  0  0  0
  6  8  2  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 13  1  0  0  0  0
  8 11  1  0  0  0  0
  9 14  1  0  0  0  0
 10 12  1  0  0  0  0
 10 19  1  0  0  0  0
 10 23  1  0  0  0  0
 11 17  2  0  0  0  0
 11 18  1  0  0  0  0
 13 15  2  0  0  0  0
 13 25  1  0  0  0  0
 14 16  2  0  0  0  0
 14 26  1  0  0  0  0
 15 16  1  0  0  0  0
 16 27  1  0  0  0  0
 17 20  1  0  0  0  0
 17 28  1  0  0  0  0
 18 21  2  0  0  0  0
 18 29  1  0  0  0  0
 20 22  2  0  0  0  0
 20 30  1  0  0  0  0
 21 22  1  0  0  0  0
 21 31  1  0  0  0  0
 22 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2809

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
3
5
2
8
4
7

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 -0.18
10 0.37
11 0.09
12 0.57
13 -0.15
14 -0.15
15 0.18
16 -0.15
17 -0.15
18 -0.15
19 0.66
2 -0.57
20 -0.15
21 -0.15
22 -0.15
24 0.37
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.65
30 0.15
31 0.15
32 0.15
33 0.5
4 -0.57
5 -0.55
6 -0.7
7 0.09
8 0.28
9 0.12

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 10 anion
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 donor
1 6 acceptor
3 3 4 19 anion
6 11 17 18 20 21 22 rings
6 7 9 13 14 15 16 rings
7 5 6 7 8 9 10 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
3

> <PUBCHEM_CONFORMER_ID>
00000AF900000001

> <PUBCHEM_MMFF94_ENERGY>
80.415

> <PUBCHEM_FEATURE_SELFOVERLAP>
51.11

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 17833313969541516525
10764073 3 13849481809930569237
10871710 139 16675292058090137212
12035758 1 18410860958425078410
12293681 160 17613445436894548406
12553582 1 17690846653121931843
12788726 201 17399493007118157106
13134695 92 18050565145002923655
13140716 1 18338810021006366282
133893 2 18201731608437045019
13583140 156 16735208638623048944
13590594 115 17692820281100714817
13681431 1 18056762031291617990
13931106 250 17405407284363680302
15042514 8 17543916062570781506
15230672 131 18264779934455036604
15309172 13 18267868478367577945
15475509 8 16908348387231345165
16752209 62 17693080173781619562
16945 1 18339929216542943595
1813 80 17486226512590406399
21524375 3 18197494245242516347
21731228 192 18266177429620955264
22182313 1 18114188536327062603
22907989 373 17542778063535182388
23402539 116 17550104109791134759
23419403 2 17973762174664263667
23559900 14 18337664209841869293
23598288 3 17686886629378180504
238 59 18338220627202774815
2748010 2 18261122867468011587
3027735 51 17697875118062850678
3091708 16 9693153223355816296
3298306 158 18411425025069723766
352729 6 18192708075474671509
474 4 18411127035643527393
532947 4 18340764850012448966
6138700 20 18268140977838403906
7364860 26 18268701736582875533
81228 2 17116907570681000202
90316 7 17256526851452822946
90525 40 17977381969217606832
9862522 239 18120075424186903136
9981440 41 18337374037667674249

> <PUBCHEM_SHAPE_MULTIPOLES>
427.05
5.97
5.16
1.21
2.64
3.23
0.05
-4.83
-0.14
-4.67
-1.18
0.3
0.29
2.12

> <PUBCHEM_SHAPE_SELFOVERLAP>
933.923

> <PUBCHEM_SHAPE_VOLUME>
229.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$