146152942
  -OEChem-06142410163D

 46 48  0     0  0  0  0  0  0999 V2000
   -3.6529    3.7728    1.1788 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.3833   -2.4415   -1.4024 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0028   -1.7458    0.3247 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2124   -1.4699    1.8431 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9912   -1.6187    0.8850 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2304   -2.2341   -0.2355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3689   -3.7146   -0.5176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1312   -3.1010    0.6176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8883   -1.2799   -1.1948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0901    0.0700   -0.5619 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2195   -1.8929   -0.3159 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3527   -1.2914    0.4947 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8083   -0.8159    0.6058 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7072   -1.4422   -0.1920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0977    1.0447   -0.6664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2696    0.3470    0.1292 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9733    0.6640    0.5105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2848    2.2962   -0.0797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4568    1.5987    0.7158 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7212    1.0773   -0.7584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4643    2.5732    0.6113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2209    3.3354   -0.1933 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8436    2.5378   -0.8573 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9459    3.7310   -0.9414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5475   -4.3750   -0.2655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9292   -4.0253   -1.3915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2051   -3.0088    0.5082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8112   -3.3397    1.6252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2703   -1.1773   -2.0965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8537   -1.6656   -1.5489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0479   -1.2791    1.2267 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1227   -0.2325    0.6611 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3707   -1.7812    1.4758 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9140   -2.5092   -0.3491 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6679   -0.9982   -1.1937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1808    0.8319   -1.2109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0505   -0.4035    0.2180 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5171    1.0411    1.3876 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9926    1.1546    0.5404 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2016    0.6992   -1.6460 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7200    0.6248   -0.7662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3749    1.8146    1.2541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4976    4.0755   -0.9507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0736    3.8449    0.7649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2572    2.8977   -0.4755 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0365    4.7894   -1.0158 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2 11  2  0  0  0  0
  3  6  1  0  0  0  0
  3 11  1  0  0  0  0
  3 31  1  0  0  0  0
  4  5  2  0  0  0  0
  4 13  1  0  0  0  0
  5 13  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7  8  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 10  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 15  2  0  0  0  0
 10 16  1  0  0  0  0
 11 12  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
 13 14  1  0  0  0  0
 13 17  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 18  1  0  0  0  0
 15 36  1  0  0  0  0
 16 19  2  0  0  0  0
 16 37  1  0  0  0  0
 17 20  1  0  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
 18 21  2  0  0  0  0
 18 22  1  0  0  0  0
 19 21  1  0  0  0  0
 19 42  1  0  0  0  0
 20 23  1  0  0  0  0
 20 40  1  0  0  0  0
 20 41  1  0  0  0  0
 22 43  1  0  0  0  0
 22 44  1  0  0  0  0
 22 45  1  0  0  0  0
 23 24  3  0  0  0  0
 24 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146152942

> <PUBCHEM_CONFORMER_RMSD>
1.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
33
1 -0.19
10 -0.14
11 0.57
12 0.06
13 0.23
14 0.09
15 -0.15
16 -0.15
17 0.09
18 -0.14
19 -0.15
2 -0.57
20 0.2
21 0.19
22 0.14
23 -0.2
24 -0.18
25 0.1
26 0.1
27 0.1
28 0.1
3 -0.58
31 0.37
36 0.15
37 0.15
4 -0.21
42 0.15
46 0.18
5 -0.21
6 0.05
7 -0.2
8 -0.2
9 0.24

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 acceptor
1 24 hydrophobe
1 3 donor
6 10 15 16 18 19 21 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
08B61DEE00000001

> <PUBCHEM_MMFF94_ENERGY>
41.566

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10670039 82 18265057010857546468
10871710 139 18194969766671619774
10906281 52 18342462556385700759
11405975 8 18335977597897586778
12107183 9 18120363273270043770
12633257 1 18263074427729831766
12788726 201 18265894842274595274
12978246 48 18265613182777814616
13583140 156 17169261533996937602
13726171 33 18128554810790070120
14117953 113 17977943480241654484
14251764 38 18411700980770872118
14363568 33 17401212660267434297
14739800 52 18196639908451330400
14790565 3 18267872683678949145
14932702 115 18131069350774891512
14950920 106 17531248318444724130
14955137 171 16968297012531901819
17844677 252 18408608093417772818
19930381 70 17258208004810924091
21049683 271 17467911213605917959
21623110 236 18334855047727196149
21864079 5 18410015450962577982
22907989 373 18268977838571570271
23227448 37 18413107238783586759
23559900 14 18129942265910859030
245318 6 18189071857425551724
38570 142 17824006518614854654
5104073 3 17968089867702922114
5309563 4 17618787298205896035
57527585 21 18202274844738784181
5895379 119 18413101746084950240
6371009 1 18195224664327639421
6608658 132 18127402565104908447
6700243 42 17628659718912522238
7064713 232 18269269063002814136
7808743 9 18412827988452164458
9981440 41 18199176313840874923

> <PUBCHEM_SHAPE_MULTIPOLES>
465.82
11.71
5.27
1.15
13.65
2.2
0.09
5.87
0.83
-2.17
0.03
0.49
-0.14
-3.04

> <PUBCHEM_SHAPE_SELFOVERLAP>
965.665

> <PUBCHEM_SHAPE_VOLUME>
267.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
