60361927
  -OEChem-04262404123D

 36 38  0     1  0  0  0  0  0999 V2000
   -2.1054    2.3866   -0.2384 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.0273   -1.5387   -0.7884 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.9706   -1.5608   -2.2372 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1714   -2.0580   -0.0644 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8296   -0.6391    2.3079 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4754   -0.2109    0.4756 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7882   -0.3827    1.1595 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1958   -1.8589    1.1877 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5806   -2.3667   -0.1889 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8335    0.5443    0.5843 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8480    0.1414   -0.2912 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7714    1.9085    0.9219 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7744    1.0521   -0.8105 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6923    2.8250    0.4089 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6935    2.3960   -0.4569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6909   -0.3567    1.1207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8968   -0.1738    0.2725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1645    1.0297   -0.3796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7731   -1.2505    0.1370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3086    1.1567   -1.1672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9174   -1.1235   -0.6506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1852    0.0801   -1.3028 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6364   -0.0931    2.2087 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0413   -1.9899    1.8754 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3726   -2.4699    1.5773 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8110   -3.4363   -0.1593 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7766   -2.2119   -0.9151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4635   -0.0140   -0.5217 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9950    2.2693    1.5935 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5613    0.7279   -1.4860 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6247    3.8732    0.6852 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4097    3.1079   -0.8562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5757   -2.1951    0.6374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5318    2.0877   -1.6821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5996   -1.9619   -0.7566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0761    0.1787   -1.9161 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  2  0  0  0  0
  2  9  1  0  0  0  0
  2 11  1  0  0  0  0
  5 16  2  0  0  0  0
  6  7  1  0  0  0  0
  6 16  1  0  0  0  0
  6 28  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 23  1  0  0  0  0
  8  9  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  2  0  0  0  0
 12 14  1  0  0  0  0
 12 29  1  0  0  0  0
 13 15  1  0  0  0  0
 13 30  1  0  0  0  0
 14 15  2  0  0  0  0
 14 31  1  0  0  0  0
 15 32  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  2  0  0  0  0
 19 21  1  0  0  0  0
 19 33  1  0  0  0  0
 20 22  1  0  0  0  0
 20 34  1  0  0  0  0
 21 22  2  0  0  0  0
 21 35  1  0  0  0  0
 22 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60361927

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.18
10 -0.14
11 -0.01
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 0.54
17 0.09
18 0.18
19 -0.15
2 1.2
20 -0.15
21 -0.15
22 -0.15
28 0.37
29 0.15
3 -0.65
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
4 -0.65
5 -0.57
6 -0.73
7 0.44
9 0.11

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 donor
6 10 11 12 13 14 15 rings
6 17 18 19 20 21 22 rings
6 2 7 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
2

> <PUBCHEM_CONFORMER_ID>
03990CC700000001

> <PUBCHEM_MMFF94_ENERGY>
46.3978

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.553

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18040711481040868333
10764073 3 17184697513800397928
10928967 22 15697709415720306591
11759241 127 18189043347711546421
12670546 177 18343302612737870087
12730499 353 18266748050311977811
12788726 201 17274272647583336657
13009979 54 16772409326406775162
13224815 77 18113618993266480697
13944108 23 16240943656603758741
13965767 371 14129058131744255550
14252887 29 11887953263362005874
15210252 30 17458631094437559028
15961568 22 17604144951403281300
16752209 62 16128659618071827619
20645477 70 18272092703299203158
21618674 68 18409444829897314309
221357 26 18411135814414197293
22182313 1 18042421285830175099
22393880 68 18334852818707864591
23557571 272 17532383147826224483
23559900 14 18339626851003366067
23596394 208 18411703200773111415
23598288 3 16700086780052022163
238 59 18340772632218876176
3060560 45 18341893039052353934
312423 11 18060426793962887433
341906 21 16370723768425832919
3472631 163 16588584335095316317
4028521 119 18113611309680965669
4280585 95 17767693754608807478
4371632 12 13825064302815857112
46194498 28 18341896277120169959
474 4 17530963622342962557
5262128 65 18200884967282838488
5281201 14 18411138026311525861
58051976 378 18341327881074331170
59755656 215 18411695522036490620
6049 1 17969526907455648625
633830 44 18261101951377979349
7471813 234 18201152140487737664
960060 61 17917699224184741421
9709674 26 18334575767599871945
9981440 41 17749662008467252889

> <PUBCHEM_SHAPE_MULTIPOLES>
435.88
9.88
2.84
1.47
8.3
0.76
-0.06
0.39
4.35
-2.81
0.16
0.04
-0.44
0.94

> <PUBCHEM_SHAPE_SELFOVERLAP>
924.025

> <PUBCHEM_SHAPE_VOLUME>
243.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$