53299808
  -OEChem-04192422303D

 38 40  0     1  0  0  0  0  0999 V2000
   -5.4671   -1.5415   -0.9329 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.2390    2.2988    0.0487 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0946   -0.1295   -0.4893 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0611   -1.9242    0.7744 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1734   -1.5526    1.9516 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2915    1.0444    0.7551 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0526    2.9079    0.0806 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0303    2.0256   -0.6983 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9258    0.1718    0.5076 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9824    0.6147   -0.1917 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8959   -1.5359   -0.3360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5932    0.3929    0.3305 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9986   -1.1655    1.1327 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9385    4.2895   -0.5477 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3170   -2.1232   -1.6272 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2728   -2.1437   -0.0697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7780    0.7026    0.9986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6062   -0.5156   -0.7277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9756    0.1035    0.6084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8039   -1.1148   -1.1179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9886   -0.8052   -0.4498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3323    1.2709    1.8291 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3706    3.0211    1.1256 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7749    2.0114   -1.7652 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0443    2.4307   -0.6016 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2196    4.9014    0.0079 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9039    4.8043   -0.5542 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5660    4.2253   -1.5761 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9565   -1.8948   -2.4866 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1939   -3.2086   -1.5480 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3298   -1.7068   -1.8474 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2147   -3.2304    0.0541 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9769   -1.9100   -0.8756 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6950   -1.7356    0.8563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7805    1.4102    1.8233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7120   -0.7578   -1.2914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8912    0.3549    1.1375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8005   -1.8156   -1.9488 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4 11  1  0  0  0  0
  4 13  1  0  0  0  0
  5 13  2  0  0  0  0
  6  9  1  0  0  0  0
  6 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7  8  1  0  0  0  0
  7 14  1  0  0  0  0
  7 23  1  0  0  0  0
  8 10  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 10  2  0  0  0  0
  9 13  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 12 17  2  0  0  0  0
 12 18  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
 17 19  1  0  0  0  0
 17 35  1  0  0  0  0
 18 20  2  0  0  0  0
 18 36  1  0  0  0  0
 19 21  2  0  0  0  0
 19 37  1  0  0  0  0
 20 21  1  0  0  0  0
 20 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53299808

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.18
10 -0.06
11 0.56
12 -0.14
13 0.71
17 -0.15
18 -0.15
19 -0.15
2 -0.56
20 -0.15
21 0.18
3 -0.36
35 0.15
36 0.15
37 0.15
38 0.15
4 -0.43
5 -0.57
6 0.56
7 0.28
8 0.14
9 -0.12

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.4

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
1

> <PUBCHEM_CONFORMER_ID>
032D4A6000000001

> <PUBCHEM_MMFF94_ENERGY>
50.5642

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.55

> <PUBCHEM_SHAPE_FINGERPRINT>
10906281 52 18263097646566328608
11578080 2 18058710421515186032
12400797 292 18340488970834883891
12553582 1 18263924345665049451
12730499 353 17974013039915203953
12788726 201 17829046507231950280
13009979 54 17846229834149258675
13083527 12 18263064575402006504
13149001 5 17969239969386409026
13583140 156 18041857104139167665
13911987 19 17968680279925049750
14250199 8 18337955709335493785
16945 1 18266465475808100760
17492 54 18335713792362831038
17818456 19 17773894012594561609
1813 80 18341900640670006591
18186145 218 17749391477188374899
19141452 34 17914061888905612017
19422 9 18271812332609037995
20291156 8 18341332193232156279
20361792 2 18339914927160168151
20388580 30 18342454859271322151
20600515 1 17773324430547145897
20645477 70 18338508772569683543
20671657 53 18410571760611696855
21452121 99 16733838638607949906
21524375 3 17614831242357746528
21634736 98 18340769350689996567
22112679 90 18198078992202769008
221490 88 18263088884363390643
2255824 54 18268432519248006164
23402539 116 18264769861902009162
23419403 2 14645197447149376088
23557571 272 18055352440600643906
23559900 14 18270671078378845355
23598288 3 17467351123477470035
23598291 2 18342466928319477441
238 59 18192437587124309995
25 1 18117844514819923396
2838139 119 14346948402987943318
3060560 45 17821999943489354395
312423 11 18271534186548349979
3323516 105 18115595979603214179
34934 24 18047192951335413176
352729 6 17759252086128956824
465052 167 18200877387615568967
474 4 18120933077463566289
5262128 65 18341060661178692823
6992083 37 17985284992309998953
70251023 43 18408318896120862955
7364860 26 18271803596134108401
7970288 3 18339638932483781831
81228 2 18049175366927351712
84936 182 17912930770661828865
9709674 26 18264487454991241827
9981440 41 17475225181611267056

> <PUBCHEM_SHAPE_MULTIPOLES>
410.56
7.56
3.55
1.27
8.31
3.76
-0.15
-5.64
1.92
-3.44
0.85
0.11
-0.54
-0.82

> <PUBCHEM_SHAPE_SELFOVERLAP>
875.937

> <PUBCHEM_SHAPE_VOLUME>
229.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$