3034278
 OpenBabel05082101313D

 49 51  0  0  1  0  0  0  0  0999 V2000
   -3.0993    0.2239   -0.8671 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1131   -0.9381    1.1667 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6836    1.8232   -0.0332 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3018   -0.7722    0.0783 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1979    1.7339   -0.3252 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8637    0.6157    0.4589 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0208    0.4398   -0.0545 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7696   -0.7615    0.0056 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0868    2.7652   -1.1063 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4527    2.4614    1.3545 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8597   -1.2060   -1.2955 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8216   -1.7619    1.1481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3889    0.3538   -0.0972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0493   -0.8731   -0.1232 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0754   -1.9914   -0.0418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5694   -0.9213   -0.1686 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3157   -2.0474   -0.1037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6596    1.0524    0.1537 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0408   -2.1765   -0.9019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1449    0.0486    1.1670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7526    1.9315   -0.4147 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6868    2.6861   -0.0814 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3707    1.5767   -1.3973 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9467    0.6467    0.2822 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.7988    1.5327 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0445    3.0309   -0.9017 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6460    3.7073   -1.1540 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1221    2.3050   -2.1009 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3880    2.6455    1.5412 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8108    1.8189    2.1663 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9677    3.4253    1.4370 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4887   -0.5718   -2.1079 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9547   -1.1629   -1.3090 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5725   -2.2356   -1.5397 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6095   -2.8055    0.8931 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9094   -1.6809    1.2609 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3683   -1.5619    2.1262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9555    1.2759   -0.1122 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6170   -2.9340   -0.0324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7734   -3.0303   -0.1094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8760    1.6816    0.5865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8894   -3.0926   -0.3217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1225   -2.1156   -1.0782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5759   -2.2778   -1.8893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2715    0.4694    2.1680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0776   -0.4383    0.8609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2215    2.5369    0.3667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3431    2.6003   -1.1791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5258    1.3312   -0.9068 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 18  1  0  0  0  0
  2 16  1  0  0  0  0
  2 20  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7  8  2  0  0  0  0
  7 13  1  0  0  0  0
  8 15  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 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
 13 38  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 17  2  0  0  0  0
 15 39  1  0  0  0  0
 16 19  1  6  0  0  0
 17 40  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 18 41  1  1  0  0  0
 19 42  1  0  0  0  0
 19 43  1  0  0  0  0
 19 44  1  0  0  0  0
 20 45  1  0  0  0  0
 20 46  1  0  0  0  0
 21 47  1  0  0  0  0
 21 48  1  0  0  0  0
 21 49  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
3034278

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
14
13
5
7
12
8
10
4
11
6
3
9

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.56
13 -0.15
14 -0.14
15 -0.15
16 0.7
17 -0.15
18 0.28
2 -0.56
20 0.28
3 0.14
38 0.15
39 0.15
4 0.14
40 0.15
7 -0.14
8 -0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 acceptor
3 3 9 10 hydrophobe
3 4 11 12 hydrophobe
5 1 2 16 18 20 rings
6 3 4 5 6 7 8 rings
6 7 8 13 14 15 17 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
21

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

>  <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>
002E4CA60000000E

>  <PUBCHEM_MMFF94_ENERGY>
73.5343

>  <PUBCHEM_FEATURE_SELFOVERLAP>
35.582

>  <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18271799151022434943
10366900 7 17749401390004906675
10382601 240 18043519715664463752
104564 63 18125165931042446480
10906281 52 18337403720755653970
10967382 1 18338796702212164502
10980938 120 18339078302186122758
11132069 177 18271801302821934866
116883 192 18057332691075319780
12403260 363 18194106637116774143
12422481 6 18265307635068495320
12553582 1 18336544924227250238
12596599 1 18060429001185973254
12633257 1 18337103471638414783
12788726 201 18270127790785906832
13132413 78 18411983541957785100
13134695 92 17846213345807050664
13140716 1 18410006650099802339
13224815 77 18187927347530325279
13402501 40 18044085766515948165
13583140 156 17241031206539181339
13675066 3 18341898510466305179
14178342 30 17906156709914003456
14223421 5 18121784095205128603
14713325 29 16525563812311047052
14790565 3 17974010845467491212
14866123 147 17120311134874374158
15042514 8 17542212464404882866
15196674 1 18410572898530000022
15238133 3 18042407915380405380
15442244 35 18410852174657651842
15536298 74 18271809055353773286
15653759 3 17821732745136526819
1601671 61 18338522928343924174
16945 1 18343302526690941358
17349148 13 17275108310352454623
17492 89 18271525419677158743
18186145 218 18341898506171487086
18219364 16 18334288765021240061
19078846 21 18335413539578248266
192875 21 17703790284662029513
19591789 44 16613939794981326510
20691752 17 17676197005106729150
20739085 24 18262531311898758784
21421861 104 17895740795988519416
21501502 16 18339921648673437567
21524375 3 18125724727599020727
22094290 62 18412825810766595243
2255824 54 18262238949253630478
23184049 59 18410855451743942568
23227448 37 18413107277823544455
2334 1 18267019655485594463
23402539 116 18343011173859305158
23557571 272 15267068094299590851
23558518 356 18191583262395339643
23559900 14 17917714595920114278
2748010 2 18336532846879135636
2838139 119 18117544138657618197
312423 11 18268438008701461703
335352 9 18338796697906700062
34934 24 18338791213254905890
350125 39 18340208608877234043
474 4 18189333652845566149
5104073 3 18410854377949560323
543358 83 18410295787656936384
5895379 119 16127556807308282744
5939293 188 18413385445459171996
633830 44 18040154028350050198
7164475 11 17914883473368917655
7364860 26 18056761151218870208
74978 22 18342736351375186903
7832392 63 18412541007222080183
81228 2 17979648827197213954
9709674 26 18268432515100861854
9971528 1 17917428683994364486
9981440 41 17476907421590520752

>  <PUBCHEM_SHAPE_MULTIPOLES>
420.43
8.49
2.88
1.11
4.91
0.88
-0.1
0.41
-0.45
-0.62
0.26
-0.12
0.09
-0.09

>  <PUBCHEM_SHAPE_SELFOVERLAP>
892.579

>  <PUBCHEM_SHAPE_VOLUME>
236.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
