140908022
  -OEChem-04242409053D

 63 68  0     0  0  0  0  0  0999 V2000
    6.4022   -1.5979    1.4564 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3298    0.9798   -0.8093 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8008   -2.0984    0.0426 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6149   -4.5698    0.4607 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7576    2.5770    0.3406 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8695    3.9503    0.9782 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0902   -0.5981   -0.4126 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4180   -2.0233    0.0720 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3579   -0.2075    1.0533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7779   -4.1287    0.4130 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6410   -0.4111   -0.8479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1004   -3.5639   -0.9721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0457   -3.0631    1.4794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5393   -3.0503   -1.0426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4856   -2.5558    1.4033 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0779   -0.0227   -1.4168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8289   -1.1586   -0.0991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5753    0.2219   -0.0596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1258   -1.6395   -0.2824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6523    1.1281   -0.2086 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0334    1.3166   -0.5547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2765    0.7232    0.1242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0426    2.0982    0.1607 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4081    1.9705   -0.0518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1850   -0.7487   -0.4288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9512    0.6263   -0.3924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3987    2.5088   -0.1692 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7518    2.5198    0.1042 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4090    2.8472    0.3576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1017    2.9893    0.0141 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0069    0.4572   -0.9534 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6649    0.7671   -0.7094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4299    3.7559    0.9506 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6603   -2.7880   -0.1235 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4026   -2.4149   -0.2039 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3134    0.2875    1.2559 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5585    0.3321    1.5697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4203   -4.9972    0.6052 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9936   -0.9784   -0.1651 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4950   -0.7896   -1.8668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9533   -4.3304   -1.7428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4148   -2.7383   -1.2076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3586   -2.2170    1.3429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8576   -3.4690    2.4808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6904   -2.5694   -2.0169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2389   -3.8927   -0.9766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6061   -1.7399    2.1268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1826   -3.3526    1.6916 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9330    1.0555   -1.5427 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9605   -0.4972   -2.3970 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1141   -0.1790   -1.0969 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7649   -5.3081   -0.2256 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8138   -4.9787    1.3727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3316   -2.7067   -0.3067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4853    0.0200    0.3556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1946   -1.1233   -0.5698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7942    1.3042   -0.5086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2110    3.2232   -0.2860 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5526    3.1847    0.4129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9563    4.0663    0.0165 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2065   -0.4573   -1.5063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0963    0.1090   -1.1065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1560    4.4356    1.3774 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  2 11  1  0  0  0  0
  2 21  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  3 17  1  0  0  0  0
  4 10  1  0  0  0  0
  4 52  1  0  0  0  0
  4 53  1  0  0  0  0
  5 23  1  0  0  0  0
  5 24  1  0  0  0  0
  5 33  1  0  0  0  0
  6 29  1  0  0  0  0
  6 33  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  7 16  1  0  0  0  0
  8 34  1  0  0  0  0
  8 35  1  0  0  0  0
  9 36  1  0  0  0  0
  9 37  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 38  1  0  0  0  0
 11 39  1  0  0  0  0
 11 40  1  0  0  0  0
 12 14  1  0  0  0  0
 12 41  1  0  0  0  0
 12 42  1  0  0  0  0
 13 15  1  0  0  0  0
 13 43  1  0  0  0  0
 13 44  1  0  0  0  0
 14 45  1  0  0  0  0
 14 46  1  0  0  0  0
 15 47  1  0  0  0  0
 15 48  1  0  0  0  0
 16 49  1  0  0  0  0
 16 50  1  0  0  0  0
 16 51  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  2  0  0  0  0
 18 22  1  0  0  0  0
 19 25  1  0  0  0  0
 19 54  1  0  0  0  0
 20 26  1  0  0  0  0
 20 27  1  0  0  0  0
 21 28  2  0  0  0  0
 21 31  1  0  0  0  0
 22 23  2  0  0  0  0
 22 55  1  0  0  0  0
 23 30  1  0  0  0  0
 24 29  2  0  0  0  0
 24 32  1  0  0  0  0
 25 26  2  0  0  0  0
 25 56  1  0  0  0  0
 26 57  1  0  0  0  0
 27 30  2  0  0  0  0
 27 58  1  0  0  0  0
 28 29  1  0  0  0  0
 28 59  1  0  0  0  0
 30 60  1  0  0  0  0
 31 32  2  0  0  0  0
 31 61  1  0  0  0  0
 32 62  1  0  0  0  0
 33 63  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
140908022

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
88
13
86
48
66
16
27
12
83
15
76
63
49
41
90
59
40
4
87
69
93
74
51
19
78
72
43
70
20
30
89
11
35
18
80
73
22
46
38
79
95
8
60
31
68
98
42
58
82
10
53
6
44
47
85
96
67
34
39
54
84
61
65
9
92
94
75
71
97
26
55
56
33
14
77
45
29
81
36
3
91
28
57
25
24
50
32
5
37
7
62
17
52
21
64
1
23

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
39
1 -0.52
10 0.27
11 0.28
14 0.37
15 0.37
17 0.1
19 -0.15
2 -0.36
21 0.08
22 -0.15
23 -0.02
24 -0.15
25 -0.15
26 -0.15
27 -0.15
28 -0.15
29 0.23
3 -0.84
30 -0.15
31 -0.15
32 -0.15
33 0.04
4 -0.99
5 0.33
52 0.36
53 0.36
54 0.15
55 0.15
56 0.15
57 0.15
58 0.15
59 0.15
6 -0.57
60 0.15
61 0.15
62 0.15
63 0.15
8 0.26
9 0.26

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 1 acceptor
1 2 acceptor
1 3 cation
1 4 cation
1 4 donor
3 5 6 33 cation
4 1 7 8 9 rings
5 5 6 24 29 33 rings
6 17 18 19 20 25 26 rings
6 18 20 22 23 27 30 rings
6 21 24 28 29 31 32 rings
6 3 10 12 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <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>
086615F600000002

> <PUBCHEM_MMFF94_ENERGY>
116.6084

> <PUBCHEM_FEATURE_SELFOVERLAP>
61.033

> <PUBCHEM_SHAPE_FINGERPRINT>
10254770 206 18338500989952332546
10693767 8 17482252109866217879
10939801 23 18339921628126710580
1100329 8 18411134770710497538
11135926 11 18337387116343983949
11211813 140 17750773495044371554
12202916 173 18273491269426567479
12645989 146 18128820922462943847
12712778 12 18408882954059854074
12788726 201 18410019823492674666
13402501 40 18342181076369931943
14394314 77 18339925896428086393
14725015 67 18340485660158780255
15001296 14 18187076304419574490
15183329 4 18334861610568885102
15320467 1 18411419492582822478
15322534 239 18335421283204251475
15351339 4 18335134237792023883
15406563 185 18272651256045130690
15439362 3 17541936495561019293
15475509 84 12504089287416630048
15927050 60 17908709436728009261
16112460 7 18199765772094551017
16628084 112 18115584833873125370
16719943 64 18408324371592722810
17627616 140 18118403947348188251
19611394 137 18273491287666811176
19958102 18 18260540160533244925
20028762 73 18342738486222041598
21133410 58 15097314859208051486
21703447 108 17623000614157881850
21792938 131 18337378406155511203
23559900 14 18268424806062112633
24893992 56 18410293641070074243
3004659 81 18334017203124896052
3298306 158 18409161104937528215
3383291 50 18411980286668493539
373842 8 18264205808047469698
3882209 13 17336428284403848190
4073 2 18191307298368091384
474144 1 17895739708555087866
49967989 163 18192175818280902526
5085150 59 18340478976451475343
5104073 3 18060705004364397465
5265222 85 18261119585870749165
6138700 20 18410856577653381631
6376802 137 17632863013956999336
9709674 26 17980480389027764077
9896288 288 17912643497942926840

> <PUBCHEM_SHAPE_MULTIPOLES>
647.46
15.43
5.67
1.13
20.59
2.29
-0.14
4.06
2.09
-2.53
-1.5
0.85
0.47
-0.38

> <PUBCHEM_SHAPE_SELFOVERLAP>
1435.269

> <PUBCHEM_SHAPE_VOLUME>
349.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
