2058741
  -OEChem-04262403163D

 42 43  0     0  0  0  0  0  0999 V2000
   -3.9650    0.6063   -2.2765 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.6942   -1.1701   -1.5111 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8764    2.7745    0.6953 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4448    1.2970    1.0708 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3428    0.8097   -0.4603 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2657    1.9979    0.8472 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6096   -0.0535   -0.0189 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0368   -0.1733   -0.5639 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6761    0.6758   -0.9801 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9594   -0.8554    0.4494 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4069   -0.9744   -0.0323 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4131   -0.2003   -0.8084 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0462    1.9184    0.3782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9542   -0.0127   -0.2545 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3422   -1.5872    0.9986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3195    1.1323    0.6095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8996   -0.9179   -0.5464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2941   -0.8818   -0.0806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2864   -0.2217   -0.7928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5868   -1.5383    1.1082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5944   -0.2174   -0.3083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8948   -1.5342    1.5926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8986   -0.8737    0.8842 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2132   -1.0555    0.1888 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6308    0.4754    0.9423 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0283   -0.7454   -1.4992 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4255    0.8252   -0.7970 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6544    0.1489   -1.9413 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0784    1.6760   -1.1825 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5733   -1.8567    0.6772 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9428   -0.2888    1.3889 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4363   -1.5810   -0.9453 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7833    0.0202   -0.2998 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3687   -0.9818    1.9102 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0183   -2.5977    1.2666 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3596   -1.6490    0.6003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4732    2.7953    1.4423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6779   -1.7769   -1.1760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8162   -2.0581    1.6721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3889    0.2924   -0.8476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1318   -2.0451    2.5213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9170   -0.8705    1.2615 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2 12  2  0  0  0  0
  3 13  2  0  0  0  0
  4 16  2  0  0  0  0
  5  9  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6 13  1  0  0  0  0
  6 16  1  0  0  0  0
  6 37  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 10  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 11  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 15  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 14  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  2  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 17 18  1  0  0  0  0
 17 38  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  2  0  0  0  0
 20 22  1  0  0  0  0
 20 39  1  0  0  0  0
 21 23  1  0  0  0  0
 21 40  1  0  0  0  0
 22 23  2  0  0  0  0
 22 41  1  0  0  0  0
 23 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2058741

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.18
12 0.62
13 0.69
14 0.03
16 0.62
17 -0.18
18 0.03
19 0.18
2 -0.57
20 -0.15
21 -0.15
22 -0.15
23 -0.15
3 -0.57
37 0.37
38 0.15
39 0.15
4 -0.57
40 0.15
41 0.15
42 0.15
5 -0.42
6 -0.49
9 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 15 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 6 donor
4 7 8 10 11 hydrophobe
6 18 19 20 21 22 23 rings
6 5 6 12 13 14 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
3

> <PUBCHEM_CONFORMER_ID>
001F69F500000002

> <PUBCHEM_MMFF94_ENERGY>
48.7674

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.596

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 17775276172188966602
10165383 225 17823129039854270237
10670039 82 11386356037828879006
11315181 36 18260833696220896000
11796584 16 17967252004960637098
12166972 35 17894635868375600748
12236239 1 18260270737878117316
12616971 3 17632301224145634309
12741549 16 18412546522978797553
12760667 363 18341894082323302802
13140716 1 17844530122153328583
13288520 33 17458346351311904039
13540713 4 17415293723938772020
13668630 136 17676488324871584634
13782708 43 18189340246196015219
13862211 1 18273495693116092958
14251752 14 17313377907852973678
14251764 18 16343695561292543026
15183329 4 16081364142387759402
15961568 22 12031797958882867138
17980427 23 15841266046940526312
18006028 8 18342736313115944732
19784866 240 17894636950533149214
21033650 10 16370999668435494581
21150785 3 8286197232463572035
21267235 1 18341619205265626454
21756936 100 11743827059164443564
21792934 111 18201712951526892576
22182313 1 17559695944093658541
22224240 67 16200146595650514102
2297311 6 17022903480388393423
23198884 109 15357698582671175910
23402539 116 17775001297537571509
23536379 177 17168144550531761932
23559900 14 17968660552385943245
26918003 58 18410017658523150295
2838139 119 11815890146444704282
3004659 81 17458062673407185234
3383291 50 18411702097447519450
392239 28 16487255465520255194
4098825 35 17312823775388413660
4325135 7 12247672777739956829
465052 167 18338807805035089958
5104073 3 17702110372713104603
5265222 85 17531540891939303798
559249 180 18335983077726632393
9953998 17 15985097514198829382

> <PUBCHEM_SHAPE_MULTIPOLES>
447.63
17.65
1.92
1.43
31.7
0.5
-0.31
-12.12
1.87
0.32
0.85
-1.34
0.26
0.88

> <PUBCHEM_SHAPE_SELFOVERLAP>
926.329

> <PUBCHEM_SHAPE_VOLUME>
254.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$