146152912
  -OEChem-06142410163D

 42 44  0     1  0  0  0  0  0999 V2000
   -4.1193    1.2294    0.7806 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7034    2.4692    0.1581 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9383    1.1991    1.9742 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4788   -1.8085   -1.4606 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7307    0.2253    1.0184 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4955   -1.6069    0.6389 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9411   -1.8045    1.0601 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5062   -1.6649   -0.0389 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8836    0.2014   -0.4661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3731    0.2570   -0.5673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5145    0.8957   -1.6305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0770   -1.0498   -0.5656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6272   -0.7116   -0.1514 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8370   -1.9426    0.2536 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5671   -1.5663   -0.2600 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3510   -0.8052    0.1798 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0722   -1.1536   -0.5221 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8765   -1.2100    0.4263 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5979    0.6333    0.4897 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1118    1.4027   -0.7286 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3148    2.8242   -0.4190 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4824    3.9865   -0.1695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9292    0.9183    0.0853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9025   -0.6505   -0.8321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4781    0.4111   -2.5992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5155    1.9771   -1.6821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0989   -1.4799   -1.5727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4988   -1.7950    0.1207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1240   -0.1684   -0.9616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7044   -0.2593    1.9259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2978   -2.4457    1.1112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8025   -2.6577   -0.5759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3244   -1.3836    1.6151 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1741   -2.1249   -1.0243 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8727   -0.4305   -1.3218 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0594   -1.9532    1.2121 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7418   -0.2412    0.9217 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3266    0.7248    1.3068 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6778    1.0994    0.8634 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4043    1.3134   -1.5607 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0558    0.9650   -1.0744 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6311    5.0174    0.0520 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  5  1  0  0  0  0
  1  9  1  0  0  0  0
  4 15  2  0  0  0  0
  5 13  1  0  0  0  0
  5 30  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 33  1  0  0  0  0
  7  8  2  0  0  0  0
  7 16  1  0  0  0  0
  8 16  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 11  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 12 13  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 14  1  0  0  0  0
 13 29  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 15 18  1  0  0  0  0
 16 17  1  0  0  0  0
 16 19  1  0  0  0  0
 17 18  1  0  0  0  0
 17 34  1  0  0  0  0
 17 35  1  0  0  0  0
 18 36  1  0  0  0  0
 18 37  1  0  0  0  0
 19 20  1  0  0  0  0
 19 38  1  0  0  0  0
 19 39  1  0  0  0  0
 20 21  1  0  0  0  0
 20 40  1  0  0  0  0
 20 41  1  0  0  0  0
 21 22  3  0  0  0  0
 22 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146152912

> <PUBCHEM_CONFORMER_RMSD>
1.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 1.41
10 -0.2
11 -0.2
12 0.09
13 0.36
14 0.3
15 0.57
16 0.23
17 0.09
18 0.06
19 0.09
2 -0.65
20 0.2
21 -0.2
22 -0.18
23 0.1
24 0.1
25 0.1
26 0.1
3 -0.65
30 0.42
33 0.37
4 -0.57
42 0.18
5 -0.91
6 -0.73
7 -0.21
8 -0.21
9 -0.07

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 acceptor
1 22 hydrophobe
1 3 acceptor
1 4 acceptor
1 5 donor
1 6 donor
5 1 5 9 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
08B61DD000000001

> <PUBCHEM_MMFF94_ENERGY>
37.5672

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.539

> <PUBCHEM_SHAPE_FINGERPRINT>
10319926 262 15357705180252703925
10763959 59 18263926540741107630
11089746 13 18334011653752901258
11101153 10 18410853253159206045
12596602 18 17895192225047911451
13878862 14 18189596342173576860
13941219 33 9655573037558810389
14556957 393 17845927438846668169
15183329 4 18413109437917651130
15348495 7 17894635867922108594
1768 23 17845116024401567417
17844677 252 18409174328704541218
1813 80 11671779411843843531
20058555 10 18335983176696107388
20281389 69 18114178614404125687
20398071 356 9367083163388313964
21033648 144 18260541268524011582
21033648 29 16805594867817946495
21315764 268 18260823765908686220
21344244 181 12535347934484184189
21623110 236 18412267242049600737
22950370 63 8934995979744768111
235170 7 14979680953029139592
23559900 14 17702668735731663414
23569914 152 10300479307397859593
245318 6 17825121551885868540
249057 25 18201432549880217627
268830 7 18335131016872383150
270888 7 18265331905944346252
2748736 6 18341045319877778288
2838139 119 18409729517424783005
2916195 48 18113334224039525247
33382 64 9439395865429605814
3472631 163 18411701002093046190
34797466 226 18059867167976627927
351380 3 9799400127465236623
397830 11 17895206557274566139
5104073 3 18040715917968958498
54446538 1 18411415073060922642
57483677 66 8718823197604551978
57724786 102 18411709781232734008
633830 44 18410573990101306406
7970288 3 9870876093006342573
9841814 1 13984665888919905782

> <PUBCHEM_SHAPE_MULTIPOLES>
419.07
18.01
3.26
1.19
2.55
2.76
0.09
10.91
-1.43
5.91
-0.06
-1.35
0.16
-1.16

> <PUBCHEM_SHAPE_SELFOVERLAP>
838.467

> <PUBCHEM_SHAPE_VOLUME>
246.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
