9874137
  -OEChem-08092309063D

 73 79  0     1  0  0  0  0  0999 V2000
    4.7082   -2.8505   -2.5969 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  -14.6769   -2.7213    1.2037 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.8022    2.2859    0.9894 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9027    2.3705    1.2394 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7005    2.0343   -1.0724 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2129   -1.7320    0.9986 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4033    0.2306    0.4873 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5897   -0.1180    1.6888 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7635    0.2372    0.4095 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5436    1.9003   -1.4209 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6436   -0.0076   -0.5435 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2318   -1.7444   -0.6501 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3400   -0.8104   -0.2301 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0250   -1.1429    0.0896 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8071    0.3412    0.3666 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7248   -0.9688   -0.4120 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0106   -1.7305   -2.1614 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6312    1.3787    0.7685 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5690    0.0907    0.0030 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5376    1.2405    0.9186 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0095    1.2483    0.5806 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3101   -2.1201   -0.9772 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1166    0.8996    0.9397 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9582   -0.0275   -0.1670 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6927   -2.2189   -1.1366 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0852    1.4980    0.2531 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5154   -1.1734   -0.7335 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8837    0.8178    0.5976 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2280   -0.1913    1.4994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4679    0.9644    0.2275 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2844   -1.0644    2.0520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4227    0.0978    0.7719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0501   -0.9003    1.6700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8036    1.0812   -0.6111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9828    0.5054   -0.4413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3398    1.1721   -0.4735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8778    1.5715   -1.3371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6663    0.2067    0.0087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2576   -0.0307   -0.1716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9884    2.1303   -1.9794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3777    0.5185   -0.8063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2427    1.5824   -1.6960 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9828   -1.0661    0.3142 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4852   -1.3195    0.3078 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8803   -2.4650    1.2320 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4214   -2.7621   -0.2888 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8370   -1.7013    1.0153 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0998   -1.1301   -0.4929 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7354   -0.7347   -2.5260 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9056   -2.0461   -2.7050 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2402    2.2737    1.2369 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6952   -2.9582   -1.2964 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6326    0.7693    0.1396 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1255   -3.1136   -1.5743 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1811    2.3350   -0.4255 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1174   -0.7230    2.3027 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5917   -1.2495   -0.8573 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2460    2.9921    1.3601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6770    1.7586   -0.4710 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5737   -1.8419    2.7512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7973   -1.5707    2.0898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3824   -0.4329    0.8564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4124   -0.5731    0.7134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1677    2.6402   -1.9980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2897   -0.8531    0.5264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8843    2.9586   -2.6722 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1175    2.0045   -2.1862 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4109    0.4402   -1.0405 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9813   -0.3905    0.6158 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7829   -1.5407   -0.7248 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5753   -2.2541    2.2624 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3904   -3.3954    0.9262 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6985   -3.7422    2.0730 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2 45  1  0  0  0  0
  2 73  1  0  0  0  0
  3 21  1  0  0  0  0
  3 58  1  0  0  0  0
  4 20  2  0  0  0  0
  5 36  2  0  0  0  0
  6 43  2  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 20  1  0  0  0  0
  8 23  1  0  0  0  0
  8 29  1  0  0  0  0
  8 56  1  0  0  0  0
  9 32  1  0  0  0  0
  9 36  1  0  0  0  0
  9 62  1  0  0  0  0
 10 34  1  0  0  0  0
 10 37  1  0  0  0  0
 10 64  1  0  0  0  0
 11 41  1  0  0  0  0
 11 43  1  0  0  0  0
 11 68  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 17  1  0  0  0  0
 12 46  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 14 47  1  0  0  0  0
 14 48  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 16 22  2  0  0  0  0
 17 49  1  0  0  0  0
 17 50  1  0  0  0  0
 18 21  2  0  0  0  0
 18 51  1  0  0  0  0
 19 21  1  0  0  0  0
 19 24  2  0  0  0  0
 20 23  1  0  0  0  0
 22 25  1  0  0  0  0
 22 52  1  0  0  0  0
 23 26  2  0  0  0  0
 24 27  1  0  0  0  0
 24 53  1  0  0  0  0
 25 27  2  0  0  0  0
 25 54  1  0  0  0  0
 26 28  1  0  0  0  0
 26 55  1  0  0  0  0
 27 57  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 29 31  1  0  0  0  0
 30 32  2  0  0  0  0
 30 59  1  0  0  0  0
 31 33  2  0  0  0  0
 31 60  1  0  0  0  0
 32 33  1  0  0  0  0
 33 61  1  0  0  0  0
 34 36  1  0  0  0  0
 34 38  2  0  0  0  0
 35 37  2  0  0  0  0
 35 38  1  0  0  0  0
 35 39  1  0  0  0  0
 37 40  1  0  0  0  0
 38 63  1  0  0  0  0
 39 41  2  0  0  0  0
 39 65  1  0  0  0  0
 40 42  2  0  0  0  0
 40 66  1  0  0  0  0
 41 42  1  0  0  0  0
 42 67  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 69  1  0  0  0  0
 44 70  1  0  0  0  0
 45 71  1  0  0  0  0
 45 72  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9874137

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
60
1 -0.29
10 0.03
11 -0.55
12 0.14
13 -0.14
14 0.3
15 0.12
17 0.29
18 -0.15
2 -0.41
20 0.71
21 0.08
22 -0.15
23 -0.24
24 -0.15
25 -0.15
26 -0.15
27 -0.15
29 -0.15
3 -0.53
30 -0.15
31 -0.15
32 0.12
33 -0.15
34 -0.24
36 0.71
37 -0.15
38 -0.15
39 -0.15
4 -0.57
40 -0.15
41 0.12
42 -0.15
43 0.57
44 0.06
45 0.23
5 -0.57
51 0.15
52 0.15
53 0.15
54 0.15
55 0.15
56 0.27
57 0.15
58 0.45
59 0.15
6 -0.57
60 0.15
61 0.15
62 0.37
63 0.15
64 0.27
65 0.15
66 0.15
67 0.15
68 0.37
7 -0.48
73 0.18
8 0.03
9 -0.55

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
17
1 10 cation
1 10 donor
1 11 donor
1 3 donor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 8 cation
1 8 donor
1 9 donor
5 10 34 35 37 38 rings
5 7 12 13 14 15 rings
5 8 23 26 28 29 rings
6 13 15 16 18 19 21 rings
6 16 19 22 24 25 27 rings
6 28 29 30 31 32 33 rings
6 35 37 39 40 41 42 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
45

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
60

> <PUBCHEM_CONFORMER_ID>
0096AAD900000001

> <PUBCHEM_MMFF94_ENERGY>
132.7507

> <PUBCHEM_FEATURE_SELFOVERLAP>
86.568

> <PUBCHEM_SHAPE_FINGERPRINT>
11973864 48 18342178869542751191
12013929 94 18113899378175930227
12089408 11 16515676707216751465
12559415 90 11818984185160703319
12664476 115 13623531251389082926
12728209 37 12247672795099778847
12758862 56 13470392405986244493
131240 100 18408040732062777859
13947947 19 17022903467271480821
14344974 52 18040997358068841908
150020 25 18408882928189849592
15065858 18 18410005520502661860
15247644 1 18343303651946610191
15510794 2 18410573985151451139
15773216 30 17896592882888184978
16992610 120 17240205409130151634
20105231 36 18409730656060718819
21792934 111 10015864293087396874
22164985 6 16702006592201029884
232437 2 17775001280521446740
24771293 8 16226043337501549549
24893992 56 18113897174593937610
3092352 35 16343697765264816071
44389302 135 14261351337018729532
45377200 153 18341043108539404443
4760202 170 11891337569375556703
5028188 123 17968095288621569045
636775 8 17894912950323297699
6673363 416 18041275492431922165

> <PUBCHEM_SHAPE_MULTIPOLES>
883.42
58.83
2.61
1.76
107.59
0.8
-0.45
32.69
-2.85
1.61
-0.61
0.57
0.41
9.05

> <PUBCHEM_SHAPE_SELFOVERLAP>
1960.393

> <PUBCHEM_SHAPE_VOLUME>
477.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
