911502
  -OEChem-05142408203D

 27 28  0     0  0  0  0  0  0999 V2000
    5.5910    1.0612   -0.0007 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0836    1.3310    0.0126 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2669   -2.8020    0.0051 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5848    1.1508    0.0130 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2488    1.2900   -0.0189 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3830   -0.7909    0.0048 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9890   -0.7867    0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9724    0.7002   -0.0023 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1785   -1.4462    0.0043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2421   -1.5749    0.0033 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5127   -0.8276    0.0029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4802    0.6012   -0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2838    2.7491   -0.0320 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1412   -0.5660   -1.2053 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1207   -0.5166    1.2101 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4070    0.0201   -1.2064 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3865    0.0695    1.2089 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0297    0.3379    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2080   -2.5337    0.0063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2661   -1.2941    0.0126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2965    3.1409   -0.1509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6571    3.1152   -0.8517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8631    3.1135    0.9107 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6667   -0.8090   -2.1525 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6303   -0.7210    2.1583 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8962    0.2237   -2.1556 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8595    0.3118    2.1571 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2  8  2  0  0  0  0
  3 10  2  0  0  0  0
  4 12  2  0  0  0  0
  5  8  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6 10  1  0  0  0  0
  6 12  1  0  0  0  0
  6 20  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  3  0  0  0
  7 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 19  1  0  0  0  0
 11 14  2  0  0  0  0
 11 15  1  0  0  0  0
 13 21  1  0  0  0  0
 13 22  1  0  0  0  0
 13 23  1  0  0  0  0
 14 16  1  0  0  0  0
 14 24  1  0  0  0  0
 15 17  2  0  0  0  0
 15 25  1  0  0  0  0
 16 18  2  0  0  0  0
 16 26  1  0  0  0  0
 17 18  1  0  0  0  0
 17 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
911502

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.18
10 0.62
11 0.03
12 0.69
13 0.3
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 0.18
19 0.15
2 -0.57
20 0.37
24 0.15
25 0.15
26 0.15
27 0.15
3 -0.57
4 -0.57
5 -0.42
6 -0.49
7 0.03
8 0.62
9 -0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.4

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

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
3

> <PUBCHEM_CONFORMER_ID>
000DE88E00000001

> <PUBCHEM_MMFF94_ENERGY>
49.6618

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.447

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 17774995791183964393
10411042 1 17834114530203536019
10498660 4 18411136917956963700
10608611 8 18272087184535136120
10646746 165 18412262835644828236
11132069 177 18410577287991857829
11543360 7 15913030020250546221
12173636 292 18338516314221025645
12236239 1 17749106703840272122
12390115 104 18129113220894526457
12403814 3 17386001759074694693
13140716 1 18265619960393898369
13214271 11 18272086144963289590
13538477 17 18187363233450960106
13583140 156 17022623074389456617
13764800 53 18411143510879280891
13897977 58 18335139808147964744
13965767 371 17392483195094663540
14739800 52 18192698159456034480
15219456 202 17989210334973582614
15375358 24 18202844348532437502
15669948 3 18409442605003963123
15775835 57 18187082841190922136
16945 1 18410854352459336967
18186145 218 17915745275377701161
19862831 5 13686290275416724700
200 152 15213295356776822610
20279233 1 17989771094251024766
20510252 161 18271528576899503681
20645477 56 18412267224489397101
20645477 70 16702029621720167606
23227448 37 18410854403582525373
23402539 116 18339356465901362494
23557571 272 18200317735421200326
23559900 14 18343025463336591070
26918003 58 14634869747140426292
2748010 2 18124306362347473835
3472631 163 18408324393025264316
34934 24 18408317778949408943
350125 39 17977106760276550987
4340502 62 16443355230683160569
474 4 17168716374410272180
5104073 3 18336831904945671450
633830 44 17841710712658163285
7097593 13 17826209823441611162
7364860 26 18196651783477032950
77492 1 17676204693283019554
7808743 9 18410575076522148032

> <PUBCHEM_SHAPE_MULTIPOLES>
344.73
8.92
2.13
0.94
5.02
0.16
0
3.2
-0.01
-2.46
-0.01
0.96
-0.09
0.03

> <PUBCHEM_SHAPE_SELFOVERLAP>
735.891

> <PUBCHEM_SHAPE_VOLUME>
191.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$