45269905
  -OEChem-04262419133D

 33 34  0     1  0  0  0  0  0999 V2000
    1.3881    1.3884    2.1861 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.0203   -1.9434   -2.0919 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.0411   -2.9664    0.7057 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7592   -1.8000   -1.2169 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4287   -0.3303   -0.1002 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2577   -0.6925    0.9019 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8511    0.5130    0.1184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5462    0.6601   -0.3519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3543   -0.4087    1.9470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8010    1.5012   -0.1397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1912    1.7955   -1.0803 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8253   -0.2722    0.0608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7068   -1.8503    0.0051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4460    2.6367   -0.8682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1412    2.7838   -1.3385 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3776    0.4938    1.0873 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6574   -0.9805   -0.8060 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7622    0.5515    1.2472 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0418   -0.9229   -0.6462 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5942   -0.1569    0.3803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3917   -1.0542    1.4715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3415   -0.2823    1.4886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1224    0.4808    2.5431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4430   -1.2508    2.6434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8316    1.4182    0.1893 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0830   -1.2765   -0.2351 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8175    1.9284   -1.4625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1866    3.4042   -1.0737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8656    3.6667   -1.9078 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2090    1.1436    2.0419 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7046   -1.4689   -1.3129 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6723   -0.1121    0.5046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3225   -3.6974    0.1152 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2 17  1  0  0  0  0
  3 13  1  0  0  0  0
  3 33  1  0  0  0  0
  4 13  2  0  0  0  0
  5  8  1  0  0  0  0
  5 12  1  0  0  0  0
  5 26  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 13  1  0  0  0  0
  6 21  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  2  0  0  0  0
  8 11  2  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 14  1  0  0  0  0
 10 25  1  0  0  0  0
 11 15  1  0  0  0  0
 11 27  1  0  0  0  0
 12 16  2  0  0  0  0
 12 17  1  0  0  0  0
 14 15  2  0  0  0  0
 14 28  1  0  0  0  0
 15 29  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  2  0  0  0  0
 18 30  1  0  0  0  0
 19 20  1  0  0  0  0
 19 31  1  0  0  0  0
 20 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
45269905

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
50
33
32
36
41
34
54
25
55
26
58
57
27
14
8
52
43
10
38
51
64
48
28
13
47
56
19
11
40
30
44
17
65
42
16
2
53
49
61
31
29
35
24
7
45
20
37
12
46
21
15
39
6
23
60
4
62
59
9
3
22
5
63
18

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.18
10 -0.15
11 -0.15
12 0.1
13 0.66
14 -0.15
15 -0.15
16 0.18
17 0.18
18 -0.15
19 -0.15
2 -0.18
20 -0.15
25 0.15
26 0.4
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 -0.6
6 0.2
7 -0.14
8 0.1

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
1

> <PUBCHEM_CONFORMER_ID>
02B2C39100000001

> <PUBCHEM_MMFF94_ENERGY>
72.1173

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.654

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 18201425944389464404
11370993 144 17845386478381198706
11552529 35 17489584618770486167
12236239 1 16298395608601986228
12363563 72 18042407005090399723
12500047 106 18191298282619378780
12553582 1 18115323287713453819
12633257 1 17988649549330484642
12670545 47 18343013376628784804
12714826 92 18337684022314859840
13083527 12 17974842079882351437
13538477 17 17096090177587826644
13583140 156 18120902128672471936
13681431 1 17753331164795236429
14289901 80 18259984868949266354
15099037 37 18409724084401858422
15669948 3 17894908469195587760
16752209 62 17749940099299727705
16945 1 17678188087573867149
17357779 13 18268409391154663351
1813 80 18189631586348062171
18219364 16 17774990302632354928
18927931 339 18186523185604355162
19049666 15 17983579602556772164
20600515 1 17753866588287388177
20645477 70 17417242105713815846
21452121 199 17973162021994053205
22112679 90 17168436969164530572
23402539 116 17530967960760818280
23526113 38 17984975990824246468
23557571 272 18410577254006834988
23559900 14 18266177219953697110
238 59 17628321953877859564
3286 77 17631448041449982426
6049 1 18343581837304769864
633830 44 15937269785198778942
7615 1 16515695415988304276
7970288 3 17895766221515482451
81228 2 18334853905529502821

> <PUBCHEM_SHAPE_MULTIPOLES>
398.61
7.27
2.78
1.84
4.57
0.23
-0.31
1.92
-1.27
-2.85
1
0.14
-0.17
2.11

> <PUBCHEM_SHAPE_SELFOVERLAP>
833.793

> <PUBCHEM_SHAPE_VOLUME>
226.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$