5507
  -OEChem-05072418173D

 30 31  0     0  0  0  0  0  0999 V2000
    5.5705   -0.0745   -0.0130 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.1760   -1.9105   -0.2574 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0472   -2.3226   -0.9393 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3076   -0.6608    0.4530 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0866   -0.5149    0.3354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3770    0.2560    0.3429 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0034    0.6085   -0.6217 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6208    0.4635   -0.5060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6314   -0.1573   -0.1063 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9416   -1.3477    1.0604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1656    1.5902    0.6907 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8551   -0.2247    0.1037 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3242   -1.2028    0.9449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6742    0.7637   -0.2073 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5325    1.6685   -1.5330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2084    2.5110    0.5896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4625    2.0978    0.1407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8849   -1.5438   -0.4773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5985   -1.6025    0.6993 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9663    1.1021   -1.0941 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5406   -2.1131    1.7201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2075    1.9380    1.0669 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9742   -1.8597    1.5172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6592    0.4772   -0.5661 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1399    1.2237   -2.3282 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7270    2.2303   -2.0187 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1359    2.3908   -0.9732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0454    3.5489    0.8652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2737    2.8156    0.0604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3383   -2.8446   -0.5092 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2 18  1  0  0  0  0
  2 30  1  0  0  0  0
  3 18  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 19  1  0  0  0  0
  5  8  2  0  0  0  0
  5 10  1  0  0  0  0
  6  9  1  0  0  0  0
  6 11  2  0  0  0  0
  7  8  1  0  0  0  0
  7 12  2  0  0  0  0
  7 15  1  0  0  0  0
  8 20  1  0  0  0  0
  9 14  2  0  0  0  0
  9 18  1  0  0  0  0
 10 13  2  0  0  0  0
 10 21  1  0  0  0  0
 11 16  1  0  0  0  0
 11 22  1  0  0  0  0
 12 13  1  0  0  0  0
 13 23  1  0  0  0  0
 14 17  1  0  0  0  0
 14 24  1  0  0  0  0
 15 25  1  0  0  0  0
 15 26  1  0  0  0  0
 15 27  1  0  0  0  0
 16 17  2  0  0  0  0
 16 28  1  0  0  0  0
 17 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5507

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.18
10 -0.15
11 -0.15
12 0.18
13 -0.15
14 -0.15
15 0.14
16 -0.15
17 -0.15
18 0.63
19 0.4
2 -0.65
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
28 0.15
29 0.15
3 -0.57
30 0.5
4 -0.6
5 0.1
6 0.1
7 -0.14
8 -0.15
9 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
0000158300000001

> <PUBCHEM_MMFF94_ENERGY>
68.7464

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.578

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18334852805506016434
10616163 171 18412826875955986111
10646746 165 18272928306888826608
11578080 2 17899940998451815252
11640471 11 18261404303584405212
12107183 9 17760080714485229410
12173636 292 18270675355913188189
12236239 1 18260828176623522266
12403814 3 17968378949256675925
12553582 1 18126557045538942159
12714826 92 17917711327070408459
12788726 201 18410005551184761051
13167823 11 18408884031954428370
13538477 17 18411130303691243777
13583140 156 17346301675703808330
14386348 63 16559031588501743446
15342168 16 17168727308742828157
15442244 35 18190738627196030410
15669948 3 18341889688814456023
16752209 62 18272073999191558127
17349148 13 17895186732021817768
17492 89 18409167688390079290
18186145 218 16442783522768994442
19050596 39 18334859411324051152
192875 21 18114461270776553948
200 152 18333728048092311194
20279233 1 16559027173254264190
20300324 65 18412547630119646808
20645477 56 18271808969449393145
20645477 70 15647323097092170954
20871999 31 18341603829018962703
21267235 1 18408892857658631987
21709351 56 18113335306529299532
23402539 116 18412259541204335428
23402655 69 18261110729958933468
23557571 272 18060421322169186568
23559900 14 17988079968543390598
23598288 3 18411142467577001711
23598291 2 18188766133131727786
2838139 119 17025136438181208165
3082319 5 18333731325136319432
312423 11 18261121772166916082
3545911 37 18339925918028996880
4214541 1 18412262805242447056
474 4 17821734931428023632
5104073 3 18336261263148642466
57096353 35 18334860575154635062
573450 72 18337663131762847818
58051976 100 18335985285381903743
603831 33 18336543927525480990
633830 44 17749967600059752678
67856867 119 18335416924350457660
7097593 13 18046616815938050778
7615 1 18260823787319991528
77492 1 18260546701636288106
90525 40 18341330003015321135
9709674 26 18409175398067047330
9981440 41 17612879614209932328

> <PUBCHEM_SHAPE_MULTIPOLES>
355.58
9.46
2.33
1.02
5.8
0.16
-0.1
0.26
-0.97
-2.36
-0.16
0.52
0.07
-1.81

> <PUBCHEM_SHAPE_SELFOVERLAP>
757.118

> <PUBCHEM_SHAPE_VOLUME>
197.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$