2281752
  -OEChem-04192408453D

 43 45  0     0  0  0  0  0  0999 V2000
    7.7512    2.4949   -0.5322 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7617   -2.9781   -0.6359 S   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0421    0.5787   -0.1417 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6580    1.1864    0.3153 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2610    0.2392    0.0802 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3239   -0.3067   -0.0161 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5527   -1.1020   -0.1791 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0640   -0.7058   -0.7079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8633    1.5631    0.2709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4918   -0.7379   -0.1744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3021    1.4101    0.7517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8692    0.1029    0.0561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2479   -1.0844    0.4929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0451    1.1490   -0.4057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8598   -1.2201    0.4690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6571    1.0134   -0.4297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0645   -0.1711    0.0078 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1762   -1.3986   -0.2484 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6890    0.0416    0.1221 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2064    0.1125    0.0857 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4191    1.1709   -0.1870 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2906   -1.1519    0.4651 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8118    1.1039   -0.1516 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6834   -1.2189    0.5005 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4440   -0.0910    0.1922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6536   -1.7210   -0.6783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0653   -0.3739   -1.7536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8554    2.1030   -0.6840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3062    2.1503    1.0103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1212   -1.3492   -0.8290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5333   -1.1757    0.8303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3425    0.9854    1.7622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7910    2.3888    0.7842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8474   -1.9052    0.8807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4719    2.0817   -0.7661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4423   -2.1314    0.8812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0491    1.8372   -0.7951 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8015    0.5894   -0.0768 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1305   -1.9070   -0.4013 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9280    2.1011   -0.4603 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7398   -2.0411    0.7531 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1762   -2.1463    0.7776 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5284   -0.1575    0.2260 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  2 18  2  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4 20  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 12  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 38  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  1  0  0  0  0
  7 39  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 11  1  0  0  0  0
  9 28  1  0  0  0  0
  9 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
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 34  1  0  0  0  0
 14 16  2  0  0  0  0
 14 35  1  0  0  0  0
 15 17  2  0  0  0  0
 15 36  1  0  0  0  0
 16 17  1  0  0  0  0
 16 37  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 19 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 40  1  0  0  0  0
 22 24  2  0  0  0  0
 22 41  1  0  0  0  0
 23 25  2  0  0  0  0
 24 25  1  0  0  0  0
 24 42  1  0  0  0  0
 25 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2281752

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
35
1 -0.18
10 0.28
11 0.28
12 0.1
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 0.12
18 0.5
19 0.09
2 -0.38
20 0.54
21 -0.15
22 -0.15
23 0.18
24 -0.15
25 -0.15
3 -0.56
34 0.15
35 0.15
36 0.15
37 0.15
38 0.37
39 0.37
4 -0.57
40 0.15
41 0.15
42 0.15
43 0.15
5 -0.84
6 -0.55
7 -0.49
8 0.37
9 0.37

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 cation
1 6 donor
1 7 donor
6 12 13 14 15 16 17 rings
6 19 21 22 23 24 25 rings
6 3 5 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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>
5

> <PUBCHEM_CONFORMER_ID>
0022D11800000001

> <PUBCHEM_MMFF94_ENERGY>
95.9591

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.708

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 17894632565271443008
10050765 1 18051976913774787121
10299344 5 18412544310125764225
10319688 140 13757530881013602924
11315181 36 18411982465060268761
11638347 137 16950280676811749722
11719270 70 18201998798791113094
13533116 47 17240756225616560314
14251757 52 18409729595446682312
14251764 18 18410855468765803013
14251764 46 17022903445669900267
14849402 71 18339927111920044889
14933364 13 18334576841526351160
15183329 4 17988928859522112200
15419008 47 15936402351675254021
15461852 350 18060139881620994223
1577012 14 18412541042104116550
15840311 113 18187087274277862020
15849732 13 13984665845352923971
16120349 18 18261108617114962708
16989713 51 17202191001971352399
18335252 98 18341899593668891323
19611394 137 18042137612415531275
20157964 124 18410293593340397118
20281389 69 18113898252008638948
21033648 29 18270105929497075656
21150785 3 15338834257747746801
21792934 111 18342447137764357680
22224240 67 18186519908032572978
23559900 14 18338229487915770945
23576562 1 17915456318821591076
24771293 8 18409172091411650157
335352 9 18410855481608338317
34797466 226 18343305851654758502
397830 11 15937273233335253481
4073 2 18186806914990854634
4325135 7 18341891888217500487
4339292 15 16414901059984414151
445580 37 17489877011917865577
5283156 175 11024113148490596242
5758199 1 18413671309665521499
59682541 35 17967821561280303705
59682541 52 16916800548394739334
59755656 520 18187357753310658379
67123 10 18408603682448734995

> <PUBCHEM_SHAPE_MULTIPOLES>
493.53
25.76
2.17
0.75
2.46
0.45
-0.01
-10.94
0.72
-1.84
-0.3
0.11
0.04
-1.09

> <PUBCHEM_SHAPE_SELFOVERLAP>
1029.957

> <PUBCHEM_SHAPE_VOLUME>
281.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$