2566070
  -OEChem-06192423183D

 36 36  0     0  0  0  0  0  0999 V2000
    4.1621   -1.4781    0.5115 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8095    1.2638    0.7816 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0607    1.1475    0.2899 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3791    0.4659   -0.8663 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9367    0.2929   -0.1182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5277   -0.6216    1.0557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3270   -0.5607   -1.3440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5606   -1.7054    1.3714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3610   -1.6425   -1.0262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9120   -2.5253    0.1340 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2299    1.2227   -0.4822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4573    2.0179   -0.8126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6945    1.9336    1.4641 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5968    0.5467   -0.1946 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6601   -0.3573   -0.7640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2304   -0.0945    1.9662 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3844   -1.1671    0.7736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4432   -1.1084   -1.6976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6360    0.0187   -2.2183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4683   -1.2465    1.7809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1661   -2.3712    2.1477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5245   -2.2647   -1.9138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3241   -1.1771   -0.7853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0377   -3.1125   -0.1732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7043   -3.2414    0.3798 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5413    1.8869    0.3242 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0271    1.8397   -1.3621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8323    1.4882   -1.6909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7201    2.7669   -1.1148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3297    2.6000   -0.4838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5805    2.5125    1.7620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9157    2.6864    1.3193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4842    1.3437    2.3584 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3347   -0.0796   -1.7213 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3014   -0.9405   -1.6155 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5196    0.2432   -1.0737 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2 14  2  0  0  0  0
  3  5  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4 11  1  0  0  0  0
  4 14  1  0  0  0  0
  4 34  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  6  8  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7  9  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 10  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 10  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 15  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2566070

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
20
16
10
14
19
4
13
15
5
9
11
12
8
3
6
7
18
17
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.29
11 0.3
12 0.27
13 0.27
14 0.57
15 0.35
2 -0.57
3 -0.81
34 0.37
4 -0.73
5 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 acceptor
1 3 cation
1 4 donor
6 5 6 7 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
002727B600000001

> <PUBCHEM_MMFF94_ENERGY>
36.9793

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10610426 29 16700603731137960743
10702982 57 18261106319080222541
10922049 32 18265620883885875581
12346177 29 18411411783295309150
12423570 1 12273046662978047857
12500047 106 18335697192235324716
12592029 89 17900259711052632929
12716758 59 18411972555468326041
12932764 1 17987810725427687220
13024252 1 15357700807685904653
13693222 15 17988079023360246742
13931106 250 17845917606874717942
14713566 1 18342448206361816201
16945 1 18188481497280263087
20524608 308 18412266103550438269
21296965 67 18049445043628854451
21339142 149 17417526904620874489
21501502 16 18410578405232091460
21524375 3 18125165926858521905
21665056 4 18187926127543640723
2306618 200 15985101903317516316
23402539 116 17845362276657613397
23500284 5 18264779924440606674
23526113 38 17684346723036999487
23559900 14 18338503257726440112
23728640 28 18341329985666867738
305870 269 17693951695476137177
5706482 22 18266178331722277825
69090 78 18341049623265599557
74978 22 18334295357864877412
81228 2 18263081170717996121

> <PUBCHEM_SHAPE_MULTIPOLES>
294.73
5.69
2.5
1.36
8
0.54
-0.16
1.02
0.18
-1.92
-0.37
-0.58
0.02
-0.24

> <PUBCHEM_SHAPE_SELFOVERLAP>
570.946

> <PUBCHEM_SHAPE_VOLUME>
180.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
