146152902
  -OEChem-06142410163D

 43 45  0     0  0  0  0  0  0999 V2000
   -8.4401   -2.1951    0.1005 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0896    2.0713   -0.5961 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1351   -0.1747   -0.0189 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3982    0.7065    1.9596 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5446    0.0032    2.5281 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6418    0.4209    0.2393 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6589   -0.7741    1.3215 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4546    0.0368    1.0748 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3662    0.8590    0.4578 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9324   -1.1558    0.3162 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9914    0.2298    0.6677 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9141   -0.7745   -0.7934 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8726    1.0335    0.0207 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4045   -1.9611   -1.5071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6300    0.8588   -0.2005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7694    0.1170    0.1108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7440    2.0328   -0.9451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0229    0.5491   -0.3223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9974    2.4648   -1.3784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1369    1.7230   -1.0670 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8071   -2.9285   -2.0931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3842    0.3248   -0.4939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4829   -0.5889   -0.0359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3527   -1.2765   -0.8560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6623   -1.6021    1.5106 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3680    1.8704    0.8855 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5560    0.9907   -0.6140 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0811   -1.6990   -0.1120 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4193   -1.8650    0.9998 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7776    0.1451    1.7402 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9667   -0.7824    0.2472 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7650   -0.2291   -0.3682 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4340   -0.0952   -1.5068 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6375   -0.4437    0.7763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6884   -0.7993    0.6910 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0902    2.6602   -1.2255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0864    3.3790   -1.9584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0766    2.1183   -1.4369 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1640   -3.7867   -2.6128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3903    0.3620   -1.5907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5911    1.3170   -0.0728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4035   -1.2856   -1.9356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9856   -1.8975    2.4993 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
  1 25  1  0  0  0  0
  2 13  2  0  0  0  0
  3 18  1  0  0  0  0
  3 22  1  0  0  0  0
  4  5  2  0  0  0  0
  4  8  1  0  0  0  0
  5  8  1  0  0  0  0
  6 13  1  0  0  0  0
  6 15  1  0  0  0  0
  6 34  1  0  0  0  0
  7 23  1  0  0  0  0
  7 25  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 12  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 13  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 14  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 14 21  3  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 35  1  0  0  0  0
 17 19  2  0  0  0  0
 17 36  1  0  0  0  0
 18 20  2  0  0  0  0
 19 20  1  0  0  0  0
 19 37  1  0  0  0  0
 20 38  1  0  0  0  0
 21 39  1  0  0  0  0
 22 23  1  0  0  0  0
 22 40  1  0  0  0  0
 22 41  1  0  0  0  0
 23 24  2  0  0  0  0
 24 42  1  0  0  0  0
 25 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146152902

> <PUBCHEM_CONFORMER_RMSD>
1.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
80
20
35
83
54
31
43
19
18
59
38
69
47
9
30
29
63
58
55
21
53
13
79
75
67
32
41
78
34
27
56
68
82
17
46
23
10
62
64
51
65
74
44
76
40
36
22
12
60
57
66
61
50
45
85
37
24
71
52
11
33
26
16
81
25
77
49
15
42
39
28
7
72
5
84
1
14
8
70
6
48
2
4
73

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
33
1 -0.08
10 0.09
11 0.06
12 0.2
13 0.57
14 -0.2
15 0.12
16 -0.15
17 -0.15
18 0.08
19 -0.15
2 -0.57
20 -0.15
21 -0.18
22 0.46
23 0.05
24 -0.11
25 0.23
3 -0.36
34 0.37
35 0.15
36 0.15
37 0.15
38 0.15
39 0.18
4 -0.21
42 0.15
43 0.15
5 -0.21
6 -0.55
7 -0.57
8 0.23
9 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 acceptor
1 21 hydrophobe
1 3 acceptor
1 6 donor
1 7 acceptor
5 1 7 23 24 25 rings
6 15 16 17 18 19 20 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>
-1

> <PUBCHEM_CONFORMER_ID>
08B61DC600000003

> <PUBCHEM_MMFF94_ENERGY>
52.3169

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.523

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 15051735330690236633
10533779 1 14202836514254112606
10625338 131 13398642631970442419
11408170 108 18202568372122149511
11408170 132 16225757524016805917
11456790 92 15267344011625953274
11638347 137 17632580461412890855
11761917 87 17417538999697505014
125118 31 13182752450066665123
12661589 4 18262512582306452538
13668630 136 18409448080976060482
13673619 4 18335135410413183721
13685833 64 18187642531195788969
13782708 43 18410284822336586329
13862211 1 18040992982198579393
15183329 4 16515401854625521280
15510794 2 18342167844103161236
15510800 12 18334587853754387803
16991971 28 18113905974095891815
16993089 31 18271812267910560558
17852330 31 15984522487425619558
1818759 1 18187372047499474275
18335252 98 18342738525462179340
2026 5 18269278955136060358
20609170 94 12253911479867610913
21130935 74 18335691694523952266
21130990 3 18201166460136400886
21150785 3 15430037660317908038
21267235 1 18186803595471205421
21344244 181 18343586222915434490
21362857 166 17676484996367363218
21781051 124 18261967313920888022
220451 1 16702008812820233468
2297311 6 18334295331831589548
2303208 19 18271520906488534092
23081809 10 16443342014837064812
23522609 53 17605579698424985973
23559900 14 16878504665404854301
23576562 1 12180141912076948643
255183 451 18261398862167186868
3004659 81 16588296224832060825
33532 11 18131633370333132214
335507 130 18412258472290742132
3383291 50 18261108608451409475
34797466 226 18409729578467253460
4340502 62 16702306779848583125
5470011 282 14634869747419930179
563151 248 17561359608471557175
5718773 13 17676756622170940441
5758199 1 11167952385587616693
5937810 71 12252169759398569519
59755656 215 17676200273656314171
636775 8 18040443191281446858
6475588 51 11026059275884103879
68570916 9 16056022697101413125
70634741 139 13407379390093094601
9995097 26 18334584546803136598

> <PUBCHEM_SHAPE_MULTIPOLES>
486.68
28.46
2.49
1.69
4.28
0.52
0.45
27.21
1.04
-0.6
-1.45
-2.91
0.38
4.58

> <PUBCHEM_SHAPE_SELFOVERLAP>
1004.526

> <PUBCHEM_SHAPE_VOLUME>
279.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
