71418522
  -OEChem-04192402083D

 42 44  0     1  0  0  0  0  0999 V2000
   -3.9122    2.4898    0.3125 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2500    2.0596    1.8223 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3497    0.8148   -0.1789 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0266    1.0104   -0.6844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0139    1.3063   -1.4787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8474   -0.5659   -0.0947 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4006    0.9127   -0.4204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8121    1.8381    0.7605 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8513    0.4527    0.8169 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3186    1.2802   -1.4042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5541   -1.1188   -1.1627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6131   -1.3230    1.0530 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1376    0.7276    0.0864 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2197    0.3600    1.0704 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6871    1.1877   -1.1509 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6163    0.6266    0.3603 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1725   -0.7436   -0.0335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0265   -2.4289   -1.0829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0853   -2.6332    1.1328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7921   -3.1859    0.0648 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6646   -0.8471    0.2816 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2148   -2.2200   -0.0702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3453    1.6620   -2.4218 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1535    0.1659    1.5987 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9854    1.6407   -2.3745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7693   -0.5533   -2.0652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0679   -0.9070    1.8956 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5587   -0.0007    2.0379 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3927    1.4752   -1.9258 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1452    1.4192   -0.1842 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8032    0.8189    1.4246 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0090   -0.9203   -1.1041 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6302   -1.5329    0.5027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5801   -2.8585   -1.9127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9037   -3.2225    2.0269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2163    3.1740    0.9463 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2167   -0.0827   -0.2775 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8347   -0.6561    1.3476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1608   -4.2056    0.1274 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0880   -2.4318   -1.1367 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2832   -2.2710    0.1617 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7058   -3.0045    0.4990 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 36  1  0  0  0  0
  2  8  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  4  5  2  0  0  0  0
  4  7  1  0  0  0  0
  5 23  1  0  0  0  0
  6 11  2  0  0  0  0
  6 12  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  9 14  1  0  0  0  0
  9 24  1  0  0  0  0
 10 15  2  0  0  0  0
 10 25  1  0  0  0  0
 11 18  1  0  0  0  0
 11 26  1  0  0  0  0
 12 19  2  0  0  0  0
 12 27  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 28  1  0  0  0  0
 15 29  1  0  0  0  0
 16 17  1  0  0  0  0
 16 30  1  0  0  0  0
 16 31  1  0  0  0  0
 17 21  1  0  0  0  0
 17 32  1  0  0  0  0
 17 33  1  0  0  0  0
 18 20  2  0  0  0  0
 18 34  1  0  0  0  0
 19 20  1  0  0  0  0
 19 35  1  0  0  0  0
 20 39  1  0  0  0  0
 21 22  1  0  0  0  0
 21 37  1  0  0  0  0
 21 38  1  0  0  0  0
 22 40  1  0  0  0  0
 22 41  1  0  0  0  0
 22 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71418522

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.65
10 -0.15
11 -0.15
12 -0.15
13 -0.14
14 -0.15
15 -0.15
16 0.14
18 -0.15
19 -0.15
2 -0.57
20 -0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 0.11
34 0.15
35 0.15
36 0.5
39 0.15
4 -0.07
5 -0.19
6 -0.03
7 0.03
8 0.72
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 acceptor
1 22 hydrophobe
3 1 2 8 anion
6 6 11 12 18 19 20 rings
6 7 9 10 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
0441C29A00000001

> <PUBCHEM_MMFF94_ENERGY>
73.9863

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.5

> <PUBCHEM_SHAPE_FINGERPRINT>
11036077 4 18341901744792885577
11315181 36 18341888598051284780
11393246 34 18413105035803617494
11405975 8 18342461426413812200
11545043 162 18131627881575430866
11796584 16 18270963432655455342
12363563 72 18054511576261690959
12553582 1 17022897947964555600
12596602 18 18202275902023054824
12616971 3 17530976756817222948
12760667 363 18340766044003268879
12916754 54 18261392299261686876
12969540 37 17042882967832651759
13009979 54 18335430096403153380
13544653 18 18123469646904756733
13583140 156 17203603766442118976
14178342 30 18270694090175366125
14251740 79 18187364354537963594
14251751 18 18411983568476882990
14420673 8 18269559330489840398
14739800 52 10303531650972691566
14844126 61 18202279217163216007
14950920 106 16916505985883089770
15537594 2 17386288684475602474
17093844 174 17988071206846861392
17780758 139 18271806792064348464
17844677 252 18060137670019038576
17870717 6 17676478480126125127
18927931 339 18130792282186011262
19141452 34 18262241014790164492
200 152 17823129189296799685
20775438 99 16321166885245942507
22393880 68 17458609155880954950
23379529 103 17897452919792094794
23466295 7 17387429027983493651
23503958 8 18412263951882638280
23559900 14 18266446775694794609
25122255 55 18412829084233853766
312423 11 18261965166294614220
312425 54 18341043018185991666
4073 2 18413108334622850026
463206 1 18050280676756449311
484985 159 18411697690900315543
5104073 3 18131069346880428416
5486654 36 18334303075456768041
559249 180 18336544928368749685
5924683 9 18412261761433453933
59755656 520 18339073771196534101
7970288 3 18050004694779159647
9981440 41 16844450419138010965

> <PUBCHEM_SHAPE_MULTIPOLES>
441.01
13.2
3.02
1.36
26.39
1.68
-0.02
10.11
-0.03
-3.49
-0.23
-0.92
-0.31
-0.64

> <PUBCHEM_SHAPE_SELFOVERLAP>
950.909

> <PUBCHEM_SHAPE_VOLUME>
245.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$