146152907
  -OEChem-06142410163D

 41 42  0     1  0  0  0  0  0999 V2000
    0.0917    1.6957    1.5582 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8356    1.4876   -1.9355 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6214    1.8545   -1.0442 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1864    0.5816   -0.0283 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8431   -0.5976   -0.9988 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9048   -1.1245    1.2264 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6735   -1.9518    0.5018 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6934    0.8001   -0.6591 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5310    1.1703    0.2133 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2208   -0.5915   -0.5515 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1966    0.6806   -0.3446 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1363   -0.7659    0.6617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4753    0.8154    0.5810 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0002    1.0474    0.5193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0631    2.1734    0.1610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4249   -0.3243    0.2721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3714    2.4900    0.8752 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6179   -2.1489    0.7759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6314   -1.6319   -0.8195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3853   -2.3819   -1.8369 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0141   -3.2781    0.8723 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4872    2.2609    0.3346 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6760    0.7694    1.2235 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7752   -0.8576   -1.4619 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3888   -1.3044   -0.4955 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2105   -0.4104   -0.4523 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0344    1.1029   -1.3440 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6055   -0.4929    1.5807 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9925   -0.0854    0.5831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3175    0.8411    1.6679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1573    0.0900   -0.9176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3407    2.9688    0.3833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2284    2.2003   -0.9235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1677    1.7950    0.5923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7057    3.4985    0.6108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2456    2.4512    1.9619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1833   -2.6918    0.9700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0763   -3.4317   -1.8537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2128   -1.9626   -2.8331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4598   -2.3395   -1.6336 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3653   -4.2798    0.9577 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2  3  2  0  0  0  0
  2  8  1  0  0  0  0
  3  8  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  4 31  1  0  0  0  0
  5 16  1  0  0  0  0
  5 19  2  0  0  0  0
  6  7  1  0  0  0  0
  6 16  2  0  0  0  0
  7 19  1  0  0  0  0
  7 37  1  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 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 12  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 14  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 18  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 30  1  0  0  0  0
 15 17  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 17 34  1  0  0  0  0
 17 35  1  0  0  0  0
 17 36  1  0  0  0  0
 18 21  3  0  0  0  0
 19 20  1  0  0  0  0
 20 38  1  0  0  0  0
 20 39  1  0  0  0  0
 20 40  1  0  0  0  0
 21 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146152907

> <PUBCHEM_CONFORMER_RMSD>
1.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.57
10 0.09
11 0.06
12 0.2
13 0.48
14 0.57
16 0.34
18 -0.2
19 0.01
2 -0.21
20 0.18
21 -0.18
3 -0.21
31 0.37
37 0.27
4 -0.73
41 0.18
5 -0.57
6 -0.71
7 0.3
8 0.23
9 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 17 hydrophobe
1 21 hydrophobe
1 4 donor
1 7 donor
3 5 6 16 cation
3 5 7 19 cation
5 5 6 7 16 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
08B61DCB00000001

> <PUBCHEM_MMFF94_ENERGY>
15.1406

> <PUBCHEM_FEATURE_SELFOVERLAP>
43.344

> <PUBCHEM_SHAPE_FINGERPRINT>
10595046 47 18335990851960738884
10912923 1 18340779199266472496
11405975 8 18337397036943133368
11796584 16 18200879457404111724
11809386 21 18342454851029618531
12107183 9 18119534228290471472
12616971 3 18261121724927641896
12839892 36 18060417976358495526
13073987 5 18410858780497013248
13167823 11 18335143085461128304
13533116 47 18408602595827400874
13675066 3 14117536336543426825
14251751 18 18272927202950181082
14347332 77 18341891913855376741
14848178 5 18409160000798909506
15163728 17 11458701664577550912
15188451 53 18272357655885073930
15250474 111 18410292527624271694
15348495 7 12823304510870860926
17844677 252 18130795602191196649
17857418 61 18342173384046802022
18186145 218 16008757922002176520
20028762 73 18341044126294029958
20626108 58 18410848846517076576
20645477 70 17749395875625100890
21033648 29 15123514666191420033
21344244 181 17458354073484080203
21728266 224 18342736304056654656
23559900 14 18341035415909936761
23590187 198 18335139735497407320
29717793 49 17968088742051796140
3004659 81 18411709764142451436
314194 84 18339365270099022578
34797466 226 16443630224010869767
4015057 19 17895484712442289600
4259306 186 18336263539243944519
44062 13 18339927013151030085
5085150 59 17916855838505294375
5104073 3 18201722842651855312
559249 180 18338795594506254105
573450 72 18413110532738952040
57583515 39 18408035225983522750
633830 44 16950574259080299352
67856867 119 18410014338898903216
76465 3 18343015614174578393
7808743 9 8142093073900785391
7970288 3 18193558002764909699
9841814 1 17560802173688601816

> <PUBCHEM_SHAPE_MULTIPOLES>
396.41
16.06
3.2
1.4
8.57
1.32
0.39
11.76
0.58
-0.24
-0.15
-0.09
0.11
-4.02

> <PUBCHEM_SHAPE_SELFOVERLAP>
798.214

> <PUBCHEM_SHAPE_VOLUME>
232.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
