146152944
  -OEChem-06142410163D

 36 37  0     1  0  0  0  0  0999 V2000
    4.5533   -1.5467   -1.1910 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.3721    0.8676   -1.2788 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1465   -0.7450    2.1577 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2845    2.2919    0.3194 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7173    1.9546   -0.7965 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9909    1.0860    0.9486 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5576   -0.0789   -0.4758 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8048    1.0071   -0.1715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4008    0.9337   -0.6940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3833   -0.2310    0.4275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3542    1.0463    0.4124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8819   -1.2061   -0.6406 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0790    0.9795   -0.0916 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4205    1.0763    0.7411 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9819   -0.3448    0.7972 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4144   -2.4354   -0.0380 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3206   -0.4461    0.1036 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4909    0.2440    0.3401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8510   -3.4412    0.4508 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1788   -1.0120   -1.3206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2322    1.7347   -1.4261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2530   -0.0023   -1.2454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2157    0.0258    1.0971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6371   -0.7242    1.0626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4806    1.9950    0.9485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4904    0.2405    1.1433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0686   -1.4656   -1.3277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6608   -0.7283   -1.2467 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6224    1.5411   -0.2310 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8584    1.7060    1.5235 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6505    1.1692    1.9022 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2678   -1.0427    0.3421 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4252   -1.6769    2.1588 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6244    1.0005    1.1021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2382   -4.3334    0.8846 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8505   -1.4247   -2.0607 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 20  1  0  0  0  0
  2 13  2  0  0  0  0
  3 15  1  0  0  0  0
  3 33  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 14  1  0  0  0  0
  6 31  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  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 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 12  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 13  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 12 16  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 14 15  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 15 17  1  0  0  0  0
 15 32  1  0  0  0  0
 16 19  3  0  0  0  0
 17 18  2  0  0  0  0
 18 34  1  0  0  0  0
 19 35  1  0  0  0  0
 20 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146152944

> <PUBCHEM_CONFORMER_RMSD>
1.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.08
10 0.09
11 0.06
12 0.2
13 0.57
14 0.3
15 0.46
16 -0.2
17 -0.14
18 0.08
19 -0.18
2 -0.57
20 0.23
3 -0.68
31 0.37
33 0.4
34 0.15
35 0.18
36 0.15
4 -0.21
5 -0.21
6 -0.73
7 -0.57
8 0.23
9 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 19 hydrophobe
1 2 acceptor
1 3 acceptor
1 3 donor
1 6 donor
1 7 acceptor
5 1 7 17 18 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
-1

> <PUBCHEM_CONFORMER_ID>
08B61DF000000001

> <PUBCHEM_MMFF94_ENERGY>
17.6334

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.522

> <PUBCHEM_SHAPE_FINGERPRINT>
10042902 136 18262519320471439823
11545043 162 18131066035043749017
11796584 16 18339077094936341705
12166972 35 15697699476892020737
12760667 363 18341609374317893303
13167823 11 18410006663264454225
13740256 8 18413389851773877345
13914758 101 14979672127515236713
14251751 18 18341619230233687703
14528608 73 17676492739844614308
14598715 104 11530768166894992590
14767858 380 17022625290523678266
14950920 106 15697718237615228347
15250474 111 17968641736445541051
15537594 2 18040435447729335937
17844677 252 18202566180839482640
18769570 83 10807940370540424151
18927931 339 18412260662707998359
193927 3 18339919415738648047
21054139 6 18040433308930860258
21150785 3 15285358440399984009
21196832 93 17606408897463639491
21315759 148 18273493481344929538
21315763 178 17313104107608463068
21623969 137 17561369474169489926
220451 1 18187085001195709200
2215653 11 17774712061460465972
2303208 19 17917996079054197470
23081809 10 17167858634817680776
23424782 7 18340207509502678472
23559900 14 18342449331596191041
23622692 118 18262519312129067845
25122255 55 18201441393724444839
270888 7 9438587690778176571
2916195 48 10953749910376791708
4073 2 18343022164004933979
441001 317 9079117756896067749
465052 167 17489592255897091156
6327066 14 9943269008447957979
8863177 126 18130784619959469714
90127 26 17417796332130145289
999808 66 18130794464013995447

> <PUBCHEM_SHAPE_MULTIPOLES>
383.78
18.1
2.59
1.24
4.59
1.56
-0.2
10.54
2.46
-6.08
-0.01
1.26
0.18
1.68

> <PUBCHEM_SHAPE_SELFOVERLAP>
762.422

> <PUBCHEM_SHAPE_VOLUME>
228.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
