135258343
  -OEChem-06142410133D

 58 61  0     0  0  0  0  0  0999 V2000
   -2.5443    2.4636   -0.6016 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8020    0.0395   -0.2177 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9508    0.7758   -0.5144 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5099   -0.0517    2.4816 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3724    0.7970    2.1941 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7467   -0.7448    0.4404 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4135    1.4548   -0.3028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5767   -0.6279   -0.3180 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1069    1.6118   -1.0800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6432    0.2430    1.0614 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0694   -0.1030    0.4975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5897    1.0946    0.4180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2581    0.3786    0.2702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2262    1.3049   -0.3223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3414   -0.7568    0.2016 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6672   -1.4940    0.3460 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0676    0.9854    0.1315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4428   -0.1156   -0.6446 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4542   -2.0301    1.3652 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9518    0.7929   -0.9300 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4280   -2.2330   -0.8125 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0982    2.1759    0.8575 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0022   -3.3053    1.2260 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8669    1.7909   -1.2654 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9760   -3.5082   -0.9518 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0132    3.1740    0.5222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1460   -1.1165   -1.4577 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7631   -4.0443    0.0675 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8976    2.9814   -0.5392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7231   -1.9326   -2.1228 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5963   -0.3972    1.4718 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0015   -1.8086    0.4932 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1322    2.0537   -0.8705 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2824    1.8918    0.6957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3473   -1.1843    0.2188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4875   -1.0777   -1.3146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1956    2.6642   -1.0875 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2390    1.3023   -2.1244 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8679    0.0225    1.5736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9420    1.4377   -0.5625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4503    2.0058    1.0161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9074    0.0380    1.2509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3749   -0.4917   -0.3841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6190   -1.2638   -0.4499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7803   -1.5476    0.8256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0176    0.6513   -1.3019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1632    0.3956    0.0051 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6495   -1.4645    2.2725 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9486   -0.1067   -1.5357 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8343   -1.8400   -1.6331 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4273    2.3387    1.6966 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6155   -3.7225    2.0193 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5523    1.6435   -2.0949 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7933   -4.0824   -1.8554 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0392    4.0998    1.0893 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1905   -5.0368   -0.0415 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6097    3.7586   -0.8005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2349   -2.6566   -2.7127 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 11  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 14  1  0  0  0  0
  4  5  2  0  0  0  0
  4 10  1  0  0  0  0
  5 10  1  0  0  0  0
  6  8  1  0  0  0  0
  6 31  1  0  0  0  0
  6 32  1  0  0  0  0
  7  9  1  0  0  0  0
  7 33  1  0  0  0  0
  7 34  1  0  0  0  0
  8 35  1  0  0  0  0
  8 36  1  0  0  0  0
  9 37  1  0  0  0  0
  9 38  1  0  0  0  0
 10 12  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 11 39  1  0  0  0  0
 12 13  1  0  0  0  0
 12 40  1  0  0  0  0
 12 41  1  0  0  0  0
 13 14  1  0  0  0  0
 13 42  1  0  0  0  0
 13 43  1  0  0  0  0
 15 18  1  0  0  0  0
 15 44  1  0  0  0  0
 15 45  1  0  0  0  0
 16 19  2  0  0  0  0
 16 21  1  0  0  0  0
 17 20  2  0  0  0  0
 17 22  1  0  0  0  0
 18 27  1  0  0  0  0
 18 46  1  0  0  0  0
 18 47  1  0  0  0  0
 19 23  1  0  0  0  0
 19 48  1  0  0  0  0
 20 24  1  0  0  0  0
 20 49  1  0  0  0  0
 21 25  2  0  0  0  0
 21 50  1  0  0  0  0
 22 26  2  0  0  0  0
 22 51  1  0  0  0  0
 23 28  2  0  0  0  0
 23 52  1  0  0  0  0
 24 29  2  0  0  0  0
 24 53  1  0  0  0  0
 25 28  1  0  0  0  0
 25 54  1  0  0  0  0
 26 29  1  0  0  0  0
 26 55  1  0  0  0  0
 27 30  3  0  0  0  0
 28 56  1  0  0  0  0
 29 57  1  0  0  0  0
 30 58  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
135258343

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
41
1 -0.57
10 0.23
11 0.56
12 0.09
13 0.06
14 0.57
15 0.09
16 -0.14
17 -0.14
18 0.2
19 -0.15
2 -0.81
20 -0.15
21 -0.15
22 -0.15
23 -0.15
24 -0.15
25 -0.15
26 -0.15
27 -0.2
28 -0.15
29 -0.15
3 -0.66
30 -0.18
4 -0.21
48 0.15
49 0.15
5 -0.21
50 0.15
51 0.15
52 0.15
53 0.15
54 0.15
55 0.15
56 0.15
57 0.15
58 0.18
6 0.27
7 0.27
8 0.3
9 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 cation
1 30 hydrophobe
6 16 19 21 23 25 28 rings
6 17 20 22 24 26 29 rings
6 2 3 6 7 8 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <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>
080FE0E700000001

> <PUBCHEM_MMFF94_ENERGY>
74.9722

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.447

> <PUBCHEM_SHAPE_FINGERPRINT>
10162869 55 18339068367779255934
10165383 225 18334864970035690428
11115154 58 11314298426731816638
11475781 23 16153701021190603559
12120059 9 17313373570263416899
12144603 126 18202570605805309953
12623949 98 18338526227089954014
12730499 353 18336557075106176248
13533116 47 18410297982179425304
13540713 4 17969488330487365476
13692114 37 18339353176183643882
13782708 43 18188494549549056883
13835254 42 18335139747987814053
13955234 65 18410855443903146616
14114211 68 18117302383664925052
14118638 360 18334299751326634733
14347424 109 18339086982051518345
14565420 104 18270394027387697040
15183329 4 18273497884061350471
15328829 1 17987794263092797317
1577012 14 18202569471569700337
19841028 212 18409443696785824203
20028762 73 18271521997121006127
21049683 271 18188783735009734164
21130935 74 18335994099446261915
21344244 78 18200300019419408144
21781051 124 15338845308419200797
23081809 10 18131072615387138665
23522609 53 17986981629189070713
255183 451 18198351650476810590
3663271 9 18201727245478357385
4197921 191 18201997755440835071
44880568 143 17385995153911074381
45377200 153 16414635024914382263
50009960 94 17751062631873693978
5104073 3 18263367996960629649
54076057 127 18340783589055150826
5912855 24 18270675497288971727
9658208 31 14333120901400729284
9831232 110 18057045705392448527
9962374 69 18338224990974625162

> <PUBCHEM_SHAPE_MULTIPOLES>
591.59
22.9
4.05
1.57
50.71
2.61
0.39
5.07
-3.64
-10.32
-0.32
2.56
0.32
-2.85

> <PUBCHEM_SHAPE_SELFOVERLAP>
1248.786

> <PUBCHEM_SHAPE_VOLUME>
329.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
