338733
  -OEChem-05082419023D

 40 40  0     0  0  0  0  0  0999 V2000
    6.4636    0.0530    0.9219 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7189    0.0076   -0.0706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7675    0.1031    1.0417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2998    0.0358    0.5024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2167    0.0072    0.5295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2501   -0.0270   -0.6085 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1679   -0.0321   -0.0348 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2166   -0.0614   -1.1487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4777   -1.2831   -0.2491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5354    1.2160   -0.3538 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6183   -0.0310   -0.5953 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2419    1.1900   -0.3866 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2618   -1.2246   -0.3040 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5391    1.2181    0.1253 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5590   -1.1965    0.2080 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1978    0.0249    0.4226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8414   -0.9207   -0.6380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8323    0.8402   -0.7731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6351    1.0425    1.5930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5988   -0.7068    1.7628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1577    0.9515    1.0892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1636   -0.8111    1.1859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8826    0.0290    1.4010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4039   -0.9306   -1.2109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3738    0.8331   -1.2777 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2960   -0.9016    0.6223 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3125    0.8590    0.5892 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0725    0.7907   -1.8257 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0843   -0.9583   -1.7676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1663   -2.1582    0.3307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9581   -1.3028   -1.2120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5483   -1.3873   -0.4579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6029    1.2307   -0.6010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3047    2.1532    0.1635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9848    1.1993   -1.2994 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7366    2.1245   -0.6132 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7720   -2.1806   -0.4660 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0254    2.1761    0.2884 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0667   -2.1292    0.4380 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7488    0.9791    1.0059 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 40  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 17  1  0  0  0  0
  2 18  1  0  0  0  0
  3  5  1  0  0  0  0
  3 19  1  0  0  0  0
  3 20  1  0  0  0  0
  4  6  1  0  0  0  0
  4 21  1  0  0  0  0
  4 22  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 23  1  0  0  0  0
  6  7  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7  8  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 11  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 36  1  0  0  0  0
 13 15  2  0  0  0  0
 13 37  1  0  0  0  0
 14 16  2  0  0  0  0
 14 38  1  0  0  0  0
 15 16  1  0  0  0  0
 15 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
338733

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.53
11 -0.14
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 0.08
36 0.15
37 0.15
38 0.15
39 0.15
40 0.45
8 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 donor
3 5 9 10 hydrophobe
6 11 12 13 14 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
00052B2D00000001

> <PUBCHEM_MMFF94_ENERGY>
22.9411

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10354089 29 18202565081912689416
10688039 33 18334013874003534732
11287383 113 18343304781986257803
11724838 91 17917425466720851750
12091667 2 18259705601902217833
12236239 1 18343302561398657455
12596602 18 18202003213943211907
12714333 28 15052015662693982312
12730499 353 12751243614166872428
12916748 109 14979965756610714547
13167372 99 18200599094602800753
13533116 47 18335984173297026402
13964095 4 12612745814086440735
14123238 8 16272211873342450195
14123256 10 15913326893117581597
1420 363 16950285104938738555
14251718 22 13039185901308326501
14251732 16 18130786810830250803
14251764 18 18040154033008858532
14251764 46 16487256560573261326
15183329 4 12612746922219508791
15348495 7 17822583814571275361
15475509 35 16516226476632785112
17834072 33 18202565107545375679
17834072 8 14851603297923264755
17834076 25 15339120134511995862
19489759 90 17676488342024852461
22224240 67 18334571374360122250
23035841 295 11097857397971957017
23081809 10 17822301197248977173
23218964 4 14201397192574738347
23402539 116 18333168371716093197
23536379 177 18408886222545628241
23559900 14 15358272596676870317
26918003 58 18259707808608189777
2767999 5 17346878940456153601
28498 318 15068613873353124363
29717793 49 12757149061350193994
300161 21 17846213358617800887
3472631 163 15913038872452703368
351380 3 13912324603095129617
42788 4 18408888438717123813
4325135 7 14908177547839233041
5374978 207 18413390930032130304
59755656 215 15213292011129187891
7062679 117 13758065304268620101

> <PUBCHEM_SHAPE_MULTIPOLES>
323.4
19.34
1.18
0.92
16.16
0.02
0
-0.17
3.5
-0.18
-0.09
0.01
-0.01
-0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
636.046

> <PUBCHEM_SHAPE_VOLUME>
195

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$