65076
  -OEChem-06042102353D

 78 81  0     1  0  0  0  0  0999 V2000
    7.4457    1.2059    0.1526 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.4849    0.4766   -0.9486 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9463    1.0041   -0.4547 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1476    2.6256    0.1180 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3687    0.4753    1.4040 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0280   -1.2223    0.0901 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2146   -0.3181    1.0376 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2899   -0.6052    1.0056 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8218   -0.4292   -0.4465 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4515   -0.7124    0.4221 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5581   -0.9304   -1.3419 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3669   -0.7529   -0.5401 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9556   -0.4262    2.3669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0468   -1.1723   -1.4988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4354   -0.5586    1.9614 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0429    0.3320    1.9617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6123   -1.5613   -0.0760 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8921   -2.7355    0.3916 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1302   -0.1137    0.6285 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9069   -0.1710   -1.8807 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5180    0.3732    1.7219 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6256   -2.2783   -0.5024 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6349   -0.0369    0.5101 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4306   -0.1635   -1.9955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9882   -0.9626    0.2842 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0696    0.5695   -0.8213 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5206   -1.7359   -1.5972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2548    0.4621   -0.2196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6049    1.0275    0.2329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9025    2.4301   -0.3322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8950    3.4381    0.2275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8696    2.4666   -1.8609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3394    0.7267    0.7057 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4702   -1.6329    1.3401 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7054    0.6420   -0.6797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5351    0.2955   -0.0071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7769    0.1112   -1.6102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0471   -1.5558   -2.0888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6350   -1.3067    2.9347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7936    0.4527    2.9990 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2437   -0.8547   -2.5067 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1344   -2.2501   -1.4540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8786   -1.4225    2.4697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0029    0.3281    2.2654 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6603    1.3570    1.8798 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8634    0.0089    2.9943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5807   -2.5586    0.3805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2951   -3.0023    1.3738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8524   -3.0737    0.3804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4192   -3.3442   -0.3489 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5560    0.8631   -1.9998 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5029   -0.7332   -2.7310 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1089    0.8342    2.5097 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2366   -2.7770   -1.3960 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6935   -2.5183   -0.4620 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1642   -2.7475    0.3725 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0157    0.5694    1.3377 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0720   -1.0345    0.6389 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8187   -1.1876   -2.0594 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7294    0.3186   -2.9346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7767   -1.6246   -0.0976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1028   -0.9724    1.3756 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7838    1.6284   -0.8647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8177   -2.5241   -1.8730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4848   -2.0666   -2.0026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2620   -0.8055   -2.1121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4660    1.1252    0.1429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1991    0.4541   -1.3121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6421    1.0563    1.3290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4016    0.3444   -0.0879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9064    2.7198    0.0024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1933    4.4572   -0.0432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8852    3.2830   -0.1651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8526    3.3874    1.3205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8588    2.3412   -2.2612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2422    3.4315   -2.2227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5093    1.6848   -2.2834 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1600    0.0894   -0.7544 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  1  5  2  0  0  0  0
  2 26  1  0  0  0  0
  3 78  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  1  0  0  0  0
  7 13  1  0  0  0  0
  7 33  1  0  0  0  0
  8  9  1  0  0  0  0
  8 16  1  0  0  0  0
  8 34  1  0  0  0  0
  9 12  1  0  0  0  0
  9 14  1  0  0  0  0
  9 35  1  0  0  0  0
 10 15  1  0  0  0  0
 10 17  1  0  0  0  0
 10 36  1  0  0  0  0
 11 14  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 19  1  0  0  0  0
 12 20  1  0  0  0  0
 12 22  1  0  0  0  0
 13 15  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 15 44  1  0  0  0  0
 16 21  1  0  0  0  0
 16 45  1  0  0  0  0
 16 46  1  0  0  0  0
 17 25  1  0  0  0  0
 17 27  1  0  0  0  0
 17 47  1  0  0  0  0
 18 48  1  0  0  0  0
 18 49  1  0  0  0  0
 18 50  1  0  0  0  0
 19 21  2  0  0  0  0
 19 23  1  0  0  0  0
 20 24  1  0  0  0  0
 20 51  1  0  0  0  0
 20 52  1  0  0  0  0
 21 53  1  0  0  0  0
 22 54  1  0  0  0  0
 22 55  1  0  0  0  0
 22 56  1  0  0  0  0
 23 26  1  0  0  0  0
 23 57  1  0  0  0  0
 23 58  1  0  0  0  0
 24 26  1  0  0  0  0
 24 59  1  0  0  0  0
 24 60  1  0  0  0  0
 25 28  1  0  0  0  0
 25 61  1  0  0  0  0
 25 62  1  0  0  0  0
 26 63  1  0  0  0  0
 27 64  1  0  0  0  0
 27 65  1  0  0  0  0
 27 66  1  0  0  0  0
 28 29  1  0  0  0  0
 28 67  1  0  0  0  0
 28 68  1  0  0  0  0
 29 30  1  0  0  0  0
 29 69  1  0  0  0  0
 29 70  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 71  1  0  0  0  0
 31 72  1  0  0  0  0
 31 73  1  0  0  0  0
 31 74  1  0  0  0  0
 32 75  1  0  0  0  0
 32 76  1  0  0  0  0
 32 77  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
65076

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
15
9
16
10
14
11
13
17
18
8
4
12
6
7
5
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 1.67
12 0.14
16 0.14
19 -0.28
2 -0.46
21 -0.29
23 0.14
26 0.28
3 -0.68
4 -0.65
5 -0.65
53 0.15
78 0.5

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 27 hydrophobe
1 3 acceptor
1 4 acceptor
1 5 acceptor
3 30 31 32 hydrophobe
4 1 3 4 5 anion
5 17 25 28 29 30 hydrophobe
5 6 7 10 13 15 rings
6 12 19 20 23 24 26 rings
6 6 7 8 9 11 14 rings
6 8 9 12 16 19 21 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

> <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>
0000FE3400000001

> <PUBCHEM_MMFF94_ENERGY>
86.6473

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.978

> <PUBCHEM_SHAPE_FINGERPRINT>
10190206 1 17703512087304704177
11135609 187 18343584040375501451
11135926 11 16558758927251949375
11181472 205 18335704902065637280
11315181 36 17489315234253106642
11456790 92 16588027917777115828
11475781 23 18412550877193914479
11497681 19 12463572872095644757
11646440 116 15068341211232509086
12011746 2 17203614799759804979
12664476 115 18343303678849836121
12717326 120 9078532854954295233
12838862 33 16702013180875469186
13668630 136 10663826264811735380
13782708 43 10159695781551692445
14028597 1 16805598140404210177
14068700 675 12247678275314511827
14415361 349 13758079610135342228
14931854 50 17346887736306556710
15131766 46 17907576188580899764
15183329 4 17274821304159421923
15439362 3 17912076467823978504
15604295 49 18340764948592020872
16728433 281 18129385900121541969
16994733 274 18261109686060620561
18681886 176 15841550803567682970
21033648 29 18410849976066906771
21150785 3 14979960263394944152
21223535 225 18408035222010634221
21267235 1 16486981759659730730
21424621 283 18187929444102048507
21756936 100 17748827419840344523
21774942 28 18260551091256921092
21781055 127 16950857903684920726
22122407 14 17823155534985357317
23389318 12 14405177387611361840
23559900 14 16486969652241856459
23576562 1 17273962705389430909
335352 9 16559037108257704139
3383291 50 12540698124185504457
3633792 109 18270405979548451734
3918712 181 18263921043606014157
4093350 32 17894908504146384890
44802255 64 18201718445470455503
504579 68 15410891877218186677
5104073 3 13623793992045404597
5385378 56 16443060565160309643
54039377 194 13398337016000282589
57527295 17 18131058347643918919
5937810 71 17988369161904114585
59682541 35 12251903715832462788
6201320 215 18263636286678099316
6691757 9 15791729750101628267

> <PUBCHEM_SHAPE_MULTIPOLES>
638.92
23.74
2.49
1.93
3.89
1.26
0.18
22.23
-4.73
-4.37
-0.48
0
-0.09
1.23

> <PUBCHEM_SHAPE_SELFOVERLAP>
1311.415

> <PUBCHEM_SHAPE_VOLUME>
373.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
