146149743
  -OEChem-06142410133D

 37 39  0     0  0  0  0  0  0999 V2000
   -4.3504    0.9083   -2.4910 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0492    1.0653   -0.8303 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4880   -2.5596   -0.0465 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9598   -2.2718   -1.1606 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5618    0.7779    1.4161 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3060    1.3286   -1.2704 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2296   -0.2901   -1.7502 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6361   -1.1346   -0.3099 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4006   -0.3466   -0.6294 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7616   -0.4139    0.3533 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4921   -0.1583    0.5835 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5924    0.3947   -0.6448 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2290    0.6340    0.2853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8305    1.4686    1.4020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9644    0.5537    1.0390 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6735    1.1282    0.0270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6041    0.5422   -0.2237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4529   -0.3658    1.9827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7383   -0.4120   -0.5065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5163   -1.2605    1.7176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1881   -1.3171    0.4846 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5585    1.7287    0.5723 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8328   -0.8478   -1.4247 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6745    0.6330   -1.0387 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4162   -1.1286    0.8708 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3727    0.2484    1.1367 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0334    0.3616    1.3828 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1921   -1.1369    0.9785 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9549    1.1061   -1.1818 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0191   -0.2737   -1.4021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2551    0.3663    2.2930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9920    1.8875    2.4016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7692    2.3115    0.7051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9984   -0.4020    2.9727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8293   -1.9393    2.5098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9998   -2.0142    0.3119 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3435    2.2613    1.0563 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2 13  2  0  0  0  0
  3  4  2  0  0  0  0
  3  8  1  0  0  0  0
  4  8  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  5 31  1  0  0  0  0
  6 17  2  0  0  0  0
  7 19  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 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 12  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 13  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 16  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 14 15  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
 16 22  3  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 34  1  0  0  0  0
 19 21  1  0  0  0  0
 20 21  2  0  0  0  0
 20 35  1  0  0  0  0
 21 36  1  0  0  0  0
 22 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146149743

> <PUBCHEM_CONFORMER_RMSD>
1.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
7
16
36
30
31
9
58
19
27
54
33
23
28
15
40
11
5
47
48
18
6
39
17
59
57
3
32
24
35
2
37
8
12
26
22
50
53
25
4
42
52
49
14
56
46
13
21
41
10
55
29
38
51
45
20
43
34
44
60

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 0.44
10 0.09
11 0.06
12 0.2
13 0.57
14 0.44
15 -0.14
16 -0.2
17 0.29
18 -0.15
19 0.29
2 -0.57
20 -0.15
21 -0.15
22 -0.18
3 -0.21
31 0.37
34 0.15
35 0.15
36 0.15
37 0.18
4 -0.21
5 -0.73
6 -0.51
7 -0.51
8 0.23
9 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 acceptor
1 22 hydrophobe
1 5 donor
1 6 acceptor
1 7 acceptor
5 1 6 7 17 19 rings
6 15 17 18 19 20 21 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
08B6116F00000001

> <PUBCHEM_MMFF94_ENERGY>
37.0713

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.633

> <PUBCHEM_SHAPE_FINGERPRINT>
10835480 77 18334288738914307020
10912923 1 17489590013565602722
11089746 13 15068340133665280828
11273773 42 17130988840880761024
11315181 36 15068344544174680956
11475781 23 17313375669921812022
12596602 18 17917714587013662428
12633257 1 14261350280525287331
13177829 73 14490467560722753684
13782708 43 18266187132817694918
14178342 30 14908188538744718653
14767858 380 17917429865395467328
14787075 74 17847063272737741818
14840074 17 17489588956686903277
14848160 23 18040719147641705842
14856354 85 14620515652989244037
15183329 4 12540695916724736178
15461852 350 16732989747534211178
15537594 2 17060341807620870078
15685185 35 17628066017647941072
15799311 1 15698012824926127526
17870717 6 17749678389889334679
1813 80 17775577428830617573
18222031 100 15840972408610976841
19377110 9 17704067366251069650
19489759 90 16298386872453909480
200 152 18343584014953129849
20511986 3 16153692233254986738
20567600 254 18333447660791820448
21315763 129 17095525127854366516
22950370 63 16200154266256135642
2297311 6 14476962302538572496
235170 7 18114466656227732455
23522609 53 16414658054365174320
23559900 14 17676762167137704213
23572383 38 17749393637588956794
2838139 119 11458419146562525711
314194 84 17989486294969724338
32027 91 17825666647723758090
351380 3 17060337413779545054
4325135 7 18131353020769468252
5283173 99 17385439895336828468
5312625 73 17846498154105462840
59755656 520 11169917186738582849
6913067 236 18040436590544122748
9862886 166 18261114131351843451

> <PUBCHEM_SHAPE_MULTIPOLES>
425.82
17.83
1.89
1.79
23.48
0.54
-0.48
2.43
0.61
-3.84
-0.2
2.04
-0.37
1.42

> <PUBCHEM_SHAPE_SELFOVERLAP>
875.852

> <PUBCHEM_SHAPE_VOLUME>
245

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
