177863
 OpenBabel05082101313D

 51 53  0  0  0  0  0  0  0  0999 V2000
   -1.6168    3.2290   -1.5884 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.9623    0.8137    0.4568 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1316    2.1227   -0.0996 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5975   -1.0478    0.5905 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3657    3.5688   -0.3228 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5614   -1.1515   -1.4149 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3003    0.7196    0.1917 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1028    0.5884    1.4954 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0253    0.0649   -0.9944 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5418    1.0822    1.3357 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4647    0.5641   -1.1330 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2454    0.3996    0.1671 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8934    0.2634    0.3341 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0035    1.2430    0.1611 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8054    2.4498   -0.1190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4152   -3.1396   -0.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4557    1.1709    0.2064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1568   -1.6726   -0.3815 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1234   -4.0968   -1.0943 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2396   -3.4416    1.3577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9349   -3.3399    0.1446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2824    2.0209   -0.5456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0511    0.2093    1.0363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0441   -5.5812   -0.7882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6710    1.9110   -0.4683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4394    0.0995    1.1136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2494    0.9503    0.3613 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6291    1.1690    2.2973 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1198   -0.4599    1.8207 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0378   -1.0258   -0.8710 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4967    0.2791   -1.9321 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0981    0.8929    2.2608 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5448    2.1681    1.1811 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4629    1.6205   -1.4280 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9672    0.0124   -1.9357 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2512    0.8179    0.0479 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3671   -0.6680    0.3874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3701   -3.8776   -2.0501 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1898   -3.8914   -1.2564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0124   -4.4457    1.7154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1013   -2.7524    2.1401 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3326   -3.3767    1.3008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1921   -4.3495    0.4794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4539   -3.1516   -0.8021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3523   -2.6523    0.8856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4702   -0.4294    1.6950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0929   -5.8641   -0.6687 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3536   -6.1697   -1.6224 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5095   -5.8816    0.1053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3049    2.5735   -1.0540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8774   -0.6427    1.7761 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  2 27  1  0  0  0  0
  3  7  1  0  0  0  0
  3 15  1  0  0  0  0
  4 13  1  0  0  0  0
  4 18  1  0  0  0  0
  5 15  2  0  0  0  0
  6 18  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 13  1  0  0  0  0
  8 10  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 11  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 12  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 12  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 16 20  1  0  0  0  0
 16 21  1  0  0  0  0
 17 22  2  0  0  0  0
 17 23  1  0  0  0  0
 19 24  1  0  0  0  0
 19 38  1  0  0  0  0
 19 39  1  0  0  0  0
 20 40  1  0  0  0  0
 20 41  1  0  0  0  0
 20 42  1  0  0  0  0
 21 43  1  0  0  0  0
 21 44  1  0  0  0  0
 21 45  1  0  0  0  0
 22 25  1  0  0  0  0
 23 26  2  0  0  0  0
 23 46  1  0  0  0  0
 24 47  1  0  0  0  0
 24 48  1  0  0  0  0
 24 49  1  0  0  0  0
 25 27  2  0  0  0  0
 25 50  1  0  0  0  0
 26 27  1  0  0  0  0
 26 51  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
177863

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.18
13 -0.06
14 -0.01
15 0.71
16 0.06
17 0.03
18 0.66
2 -0.18
22 0.18
23 -0.15
25 -0.15
26 -0.15
27 0.18
3 -0.43
4 -0.23
46 0.15
5 -0.57
50 0.15
51 0.15
6 -0.57
7 0.42

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 24 hydrophobe
1 5 acceptor
1 6 acceptor
3 16 20 21 hydrophobe
5 3 7 13 14 15 rings
6 17 22 23 25 26 27 rings
6 7 8 9 10 11 12 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
27

>  <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>
1

>  <PUBCHEM_CONFORMER_ID>
0002B6C700000024

>  <PUBCHEM_MMFF94_ENERGY>
83.2418

>  <PUBCHEM_FEATURE_SELFOVERLAP>
35.536

>  <PUBCHEM_SHAPE_FINGERPRINT>
1100329 8 18338799038753943185
11014199 57 17618222145240083482
11421498 54 17703236105332325521
11488393 25 18122640352738948243
11578080 2 16012685158181673695
116883 192 17981045537476771006
11963148 33 18186800301400809955
12035758 1 18411426136754551752
12422481 6 17980514405063566179
12553582 1 17617664697319278814
12592029 89 18409731716695965257
12788726 201 17905048405982127658
12839892 36 18337377267413989243
13004483 165 17762615492440910211
13140716 1 18265331896594821577
133893 2 17836660620906324426
13540713 4 17827645743226516989
13681431 1 17403169301359923210
13911987 19 18408325475325692892
140371 6 17328294161356949929
14178342 30 18123170554178186578
14251757 5 18265632033726367564
14790565 3 18337120002804883836
14863182 85 18336840692654181525
14866123 147 18410848906346490506
15042514 8 18335703900652370842
15420108 30 18342735174997428507
15840311 113 13190342340800768749
15927050 60 17688043315442530173
16728300 4 17461696447066462426
16752209 62 18266452290380061794
18681886 176 18259988154774171988
19591789 44 18338517422127486710
20028762 73 18272088357509997543
20567600 347 18262524693211750587
20642791 13 17909533292853337434
20905425 154 17907019469495201420
21033648 29 18200012002617636304
21344244 181 18058748921881322734
22033318 11 16897691310814122499
22224240 67 18343580750999843009
2260408 40 18051728515217073265
22956985 138 17753889411480427011
23419403 2 17270646496114267599
23558518 356 17832139794207496320
23559900 14 17543341662213060027
283562 15 18200321991913736768
3178227 256 18336280010971370769
3298306 158 18264486187368805900
3383291 50 18127695933801778598
465052 167 17967544488370985801
5385378 56 18269848510415756107
58260988 647 16701199477297767142
59025328 239 16119906697586860342
59755656 215 18340493248664424551
6669772 16 18272652290815906862
7164475 11 17763462120382711922
81228 2 18051397771552034419
9925002 15 17973730473500310133

>  <PUBCHEM_SHAPE_MULTIPOLES>
535.91
8.21
5.59
1.3
0.62
9.19
-0.01
-5.95
1.61
0.84
-1.95
-0.4
0.06
0.72

>  <PUBCHEM_SHAPE_SELFOVERLAP>
1132.817

>  <PUBCHEM_SHAPE_VOLUME>
301.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
