3014258
  -OEChem-04192419343D

 38 38  0     0  0  0  0  0  0999 V2000
   -0.5520    2.2908   -0.6213 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3555    2.2135    0.8133 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.6015    3.3739    0.1838 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5092   -3.6468   -0.0493 O   0  5  0  0  0  0  0  0  0  0  0  0
   -4.2972   -2.5867    0.6565 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1836    2.2798    0.3725 N   0  3  0  0  0  0  0  0  0  0  0  0
   -3.1236   -2.5848    0.2127 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.3725   -0.0341   -0.6927 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9486   -0.1202   -0.1346 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4121   -0.1023    0.4280 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8735   -0.0864   -1.2268 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8353   -0.0503   -0.1301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5372   -0.0941   -0.6940 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8743   -0.1527    0.9862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1865    1.0999   -0.4151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1655   -1.3149   -0.4912 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2902   -0.0679    0.4387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4913    1.0729    0.0771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4702   -1.3417    0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1333   -0.1478    0.2852 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4919    0.9017   -1.2518 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5368   -0.8572   -1.3986 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8406   -1.0421    0.4512 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7868    0.7113    0.5634 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2763   -1.0297    0.9978 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2583    0.7308    1.1244 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0110   -0.9468   -1.8955 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0233    0.7914   -1.8685 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9824   -0.8706   -0.8431 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9778    0.8868   -0.6821 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7515   -1.1002    1.5237 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7219    0.6544    1.7122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6270   -2.2319   -0.7177 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4557    0.8841   -0.0758 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4865   -0.8799   -0.2687 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0169   -0.1443    1.2537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1506   -0.1722    0.6689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9035    2.9687   -0.0238 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 38  1  0  0  0  0
  2  6  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  7  2  0  0  0  0
  6 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 11  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 12  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 13  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 14  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  2  0  0  0  0
 16 33  1  0  0  0  0
 17 34  1  0  0  0  0
 17 35  1  0  0  0  0
 17 36  1  0  0  0  0
 18 20  2  0  0  0  0
 19 20  1  0  0  0  0
 20 37  1  0  0  0  0
M  CHG  4   2  -1   4  -1   6   1   7   1
M  END
> <PUBCHEM_COMPOUND_CID>
3014258

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.53
11 0.14
13 -0.14
15 0.08
16 -0.15
18 0.13
19 0.13
2 -0.52
20 -0.15
3 -0.52
33 0.15
37 0.15
38 0.45
4 -0.52
5 -0.52
6 0.91
7 0.91

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 donor
1 17 hydrophobe
1 2 acceptor
1 2 anion
1 3 acceptor
1 4 acceptor
1 4 anion
1 5 acceptor
3 10 12 14 hydrophobe
3 8 9 11 hydrophobe
6 13 15 16 18 19 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
6

> <PUBCHEM_CONFORMER_ID>
002DFE7200000002

> <PUBCHEM_MMFF94_ENERGY>
47.6338

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.997

> <PUBCHEM_SHAPE_FINGERPRINT>
10319926 262 18342163476411461794
10411042 1 18122906692799513975
10912923 1 17967254213559757572
11315181 36 18187643631065807508
11545043 162 18272645771318691298
12091667 2 17917704713406042806
12107183 9 17903067842634079714
12523318 42 18341611551138435682
12596602 18 18411133646325781040
12616971 3 17240491299623126724
13140716 1 18195542600051683899
13583140 156 17917987283225146718
14178342 30 18335990795904442798
14420673 8 18121783821034733526
14844126 61 18336548304308509931
15042514 8 18409177614617668967
15099037 37 18341899618531002855
15183329 4 13183020706015142692
15348495 7 18343295982088905200
17780758 139 18334853935478170818
17844677 252 18339928207942982384
18927931 339 18341332279411441358
21065198 48 18260834851720437180
21650355 55 18338801216602600791
220451 1 18040997307557713666
22224240 67 18199197192172441897
23081809 10 17749110003008073894
23402539 116 18186795903232257814
23522609 53 17822877303252300676
23557571 272 18129401378781574172
23559900 14 18192422181013594980
25147074 1 17968110762797737124
3663271 9 18334568050419114034
5104073 3 18339915000982007184
5364581 5 18199176468781159072
5924683 9 18409164433015235190
5969126 39 18058719325577794247

> <PUBCHEM_SHAPE_MULTIPOLES>
372.28
14.97
3.05
0.89
40.89
0.41
0.07
1
-5.28
-7.39
-0.45
0.31
-0.03
-0.17

> <PUBCHEM_SHAPE_SELFOVERLAP>
757.121

> <PUBCHEM_SHAPE_VOLUME>
217.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$