60193236
  -OEChem-04232414403D

 42 44  0     1  0  0  0  0  0999 V2000
   -3.6103   -0.9237    0.1229 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9410    2.8689    1.9607 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8518   -0.1850    0.0688 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1518   -1.5566    1.3393 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3531    0.0699   -0.4865 N   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1993    0.0932   -3.1835 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4366    0.5374    0.3658 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7671    1.2847    0.1852 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9455   -0.4063   -0.7350 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9002    1.2906    0.1044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5301    1.6913    1.4228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5312   -0.1290   -2.0943 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1202    0.6151    0.0766 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8615    2.6692   -0.1045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6444   -2.1514   -1.1569 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3014    1.3180   -0.1601 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1840   -0.8144    0.2907 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0428    3.3723   -0.3414 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2628    2.6966   -0.3692 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3435   -1.3196    1.5810 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0860   -1.6872   -0.7928 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4050   -2.6978    1.7879 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1476   -3.0653   -0.5862 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3071   -3.5706    0.7042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4098    0.0252    1.3412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7738    2.0931   -0.5587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8252   -1.4633   -0.4712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5125    0.9216    2.2000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5700    1.9334    1.1832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0597    3.2393   -0.0757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4660   -2.8376   -0.9384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8237   -1.6622   -2.1163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7042   -2.7041   -1.1650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4558    3.1115    2.7491 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2618    0.8082   -0.1852 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0137    4.4463   -0.5004 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1825    3.2443   -0.5527 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207   -0.6532    2.4369 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9956   -1.3155   -1.8093 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5292   -3.0913    2.7926 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0786   -3.7448   -1.4306 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3566   -4.6435    0.8650 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  5  1  0  0  0  0
  1 15  1  0  0  0  0
  2 11  1  0  0  0  0
  2 34  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 12  3  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 25  1  0  0  0  0
  8 11  1  0  0  0  0
  8 26  1  0  0  0  0
  9 12  1  0  0  0  0
  9 27  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  2  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 13 16  2  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 30  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 16 19  1  0  0  0  0
 16 35  1  0  0  0  0
 17 20  2  0  0  0  0
 17 21  1  0  0  0  0
 18 19  2  0  0  0  0
 18 36  1  0  0  0  0
 19 37  1  0  0  0  0
 20 22  1  0  0  0  0
 20 38  1  0  0  0  0
 21 23  2  0  0  0  0
 21 39  1  0  0  0  0
 22 24  2  0  0  0  0
 22 40  1  0  0  0  0
 23 24  1  0  0  0  0
 23 41  1  0  0  0  0
 24 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60193236

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
12
9
11
13
1
6
10
8
7
3
4
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 1.33
10 -0.11
11 0.28
12 0.38
14 -0.15
15 0.11
16 -0.15
18 -0.15
19 -0.15
2 -0.68
20 -0.15
21 -0.15
22 -0.15
23 -0.15
24 -0.15
3 -0.65
30 0.15
34 0.4
35 0.15
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.65
40 0.15
41 0.15
42 0.15
5 -0.75
6 -0.56
7 0.11
8 0.31
9 0.49

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 2 acceptor
1 2 donor
1 3 acceptor
1 4 acceptor
1 6 acceptor
4 5 7 8 9 rings
6 10 13 14 16 18 19 rings
6 17 20 21 22 23 24 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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>
039679D400000002

> <PUBCHEM_MMFF94_ENERGY>
65.2211

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.615

> <PUBCHEM_SHAPE_FINGERPRINT>
10064457 181 17757835902435758172
10090160 65 18120933064741779053
1100329 8 17978217594013268960
11370993 70 17972312090783914115
11421498 54 17916601962539547819
11578080 2 17677329398883194716
12553582 1 17976544901398031234
12633257 1 17978516325672455803
12714826 92 17026850515987959446
12788726 201 18059866051912937033
13140716 1 18052530264365415552
13583140 156 18335431200926952385
14022347 108 17547879359475374550
14178342 30 18341887468432772864
14223421 5 18408324397441251613
14787075 74 17763467618157128735
14863182 85 17681292258059916451
14955137 171 18341323445190785778
15422964 175 18122048828510310026
16945 1 18057056893602574404
17138139 8 17048777410793187175
17492 89 18412268307465279811
17818456 19 17916027850588876121
19591789 44 17833552675365768938
20600515 1 17553214203026015912
20645477 70 18336820987523789759
21421861 104 18339935856799656539
21731516 1 17972603178008488994
2255824 54 18336265742710009784
229495 10 18191561194947981333
23559900 14 18411131407803865387
23598288 3 17917418809717053029
25222932 49 17912086354959843911
2748010 2 16253357116883795148
298252 57 17058105543004646660
31174 14 18187916262098603654
352729 6 17761506081192760112
3797600 57 17987801958893046899
5265222 85 15817344647498839374
59755656 520 17831570243554492540
7097593 13 18340494343970911777
81228 2 17402863667492716536
8272917 22 18411141372175335039
90316 7 17689718558560647648

> <PUBCHEM_SHAPE_MULTIPOLES>
470.19
6.39
4.21
1.82
5.85
0.39
-0.7
1.48
0.89
-3.73
0.98
0.51
0.24
-1.69

> <PUBCHEM_SHAPE_SELFOVERLAP>
996.629

> <PUBCHEM_SHAPE_VOLUME>
263.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$