2745583
  -OEChem-05092406073D

 44 47  0     0  0  0  0  0  0999 V2000
    5.2570   -3.9196   -0.0393 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.2259   -0.1765   -0.6188 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.9695    3.2967   -1.1180 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5688   -1.4137   -1.0247 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0770    1.0517   -1.3943 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6590    0.1234    0.9357 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2100   -0.4135    2.0377 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8611    2.2410   -1.2647 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4092    0.9393    1.1880 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2307    1.6741    0.2208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9643   -0.4748   -0.4746 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4012    1.2800   -0.4553 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0031    2.9471   -0.2309 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5623    0.9308    2.5566 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0918    0.0248   -0.3557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4598    0.0835    3.0246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8411    0.5907   -0.5689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4110   -1.7678   -0.2709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0266    3.9607    0.0382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6813   -0.9418   -0.2498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2113    0.3552   -0.4555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7811   -2.0034   -0.1576 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7572   -1.0250   -1.2109 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0963   -0.1450    0.5973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1462   -1.1939   -0.1301 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4268   -2.2447   -1.1132 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7659   -1.3647    0.6949 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4313   -2.4145   -0.1602 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3059    1.4600    3.1353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6888   -0.1928    4.0438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4944    1.6082   -0.7204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7250   -2.6053   -0.1907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3580    4.4331   -0.8919 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3699    4.7401    0.6961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9058    3.5232    0.5209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9027    1.1905   -0.5292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1353   -3.0185    0.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9851   -0.9056   -1.9668 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3684    0.6631    1.2723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5740   -1.3989   -1.1164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6618   -0.3302    0.3035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3478   -2.0487    0.5246 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1569   -3.0533   -1.7876 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5462   -1.4828    1.4425 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 28  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  2 11  1  0  0  0  0
  3  8  1  0  0  0  0
  3 13  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  7 16  2  0  0  0  0
  8 12  2  0  0  0  0
  9 10  1  0  0  0  0
  9 14  2  0  0  0  0
 10 12  1  0  0  0  0
 10 13  2  0  0  0  0
 11 17  2  0  0  0  0
 11 18  1  0  0  0  0
 12 15  1  0  0  0  0
 13 19  1  0  0  0  0
 14 16  1  0  0  0  0
 14 29  1  0  0  0  0
 15 23  2  0  0  0  0
 15 24  1  0  0  0  0
 16 30  1  0  0  0  0
 17 21  1  0  0  0  0
 17 31  1  0  0  0  0
 18 22  2  0  0  0  0
 18 32  1  0  0  0  0
 19 33  1  0  0  0  0
 19 34  1  0  0  0  0
 19 35  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 20 25  1  0  0  0  0
 21 36  1  0  0  0  0
 22 37  1  0  0  0  0
 23 26  1  0  0  0  0
 23 38  1  0  0  0  0
 24 27  2  0  0  0  0
 24 39  1  0  0  0  0
 25 40  1  0  0  0  0
 25 41  1  0  0  0  0
 25 42  1  0  0  0  0
 26 28  2  0  0  0  0
 26 43  1  0  0  0  0
 27 28  1  0  0  0  0
 27 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2745583

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
37
1 -0.18
11 -0.01
12 0.23
13 -0.04
14 -0.15
15 0.05
16 0.14
17 -0.15
18 -0.15
19 0.18
2 1.29
20 -0.14
21 -0.15
22 -0.15
23 -0.15
24 -0.15
25 0.14
26 -0.15
27 -0.15
28 0.18
29 0.15
3 -0.02
30 0.15
31 0.15
32 0.15
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.65
43 0.15
44 0.15
5 -0.65
6 0.58
7 -0.71
8 -0.41
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 4 acceptor
1 5 acceptor
1 7 acceptor
1 8 acceptor
5 3 8 10 12 13 rings
5 6 7 9 14 16 rings
6 11 17 18 20 21 22 rings
6 15 23 24 26 27 28 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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>
0029E4EF00000001

> <PUBCHEM_MMFF94_ENERGY>
59.6303

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.615

> <PUBCHEM_SHAPE_FINGERPRINT>
10906281 52 17895765122562951268
11720765 8 18413101775438149441
11828532 37 17822858714438651131
12107183 9 18269001890900143609
12166972 35 18272933808309519838
12293681 25 17895772784630730754
12422481 6 17701558207401178617
13004483 165 18340475661374876838
13782708 43 18129942403655793695
13911987 19 17827948396697586092
13955234 65 18125722533071186329
14068700 675 18262520265712456574
14429115 67 17988647346360343190
14528608 73 8286199448698436111
14840074 17 14188993627487024616
14866123 147 17907579129762363941
15250474 111 17985256624346856687
15420108 30 13181302279828268521
16752209 62 16701203982707994721
17349148 13 17560814229244809895
17909252 39 18411136969655255704
1813 80 18271815583567004310
19311894 1 18192711146952009333
1979834 28 17704355446439524342
20567600 234 12031781483577963347
20626108 58 18271511096108263034
21344244 181 17749116612409764819
22393880 68 17604131680729360861
23419403 2 17129267932777561504
23559900 14 18340194268260981647
3004659 81 18130796667305662670
3027735 51 17909827626767525118
3380486 77 18271539627555035270
345986 75 17418093165751774138
392239 28 16485820594478170770
46194498 28 18040432234772155757
463206 1 18186801348866473210
484985 159 17614277767693017854
58260988 647 18262247642241558107
633830 44 17458617978107836173
6438754 60 18189327983531453530
70251023 43 18336265618604487866
7399639 24 17181665498532526297
8509985 295 17060059285120337039
9658208 31 16371291151070321771
9981440 41 17254834694553183265

> <PUBCHEM_SHAPE_MULTIPOLES>
549.4
12.18
3.79
1.74
13.05
1.46
-1.56
-12.65
1.98
-4.46
0.98
-0.34
0.5
-0.28

> <PUBCHEM_SHAPE_SELFOVERLAP>
1189.892

> <PUBCHEM_SHAPE_VOLUME>
304.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$