67195396
  -OEChem-04192420443D

 66 69  0     1  0  0  0  0  0999 V2000
   -6.0173    0.1049   -2.0269 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6596   -1.2325    2.3088 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6661   -4.4949   -0.5304 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6952    2.3575   -1.2457 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3724    2.5181    1.3983 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8370   -0.2757    0.1590 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2414    1.4268   -0.1351 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4563    1.2771   -0.5589 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9605    0.6398    0.3978 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0091   -0.2633    1.0639 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7643   -1.6220    0.4289 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2450   -1.6762    0.2949 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4755    1.2219   -0.9178 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5219    0.1094   -0.0193 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5676   -0.8940   -0.0679 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2400   -0.5214   -0.2469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4802    2.6431    0.2351 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9119    0.8243   -0.3700 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9402    1.7507   -0.3078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0124    2.1407    0.4065 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2231   -1.5537   -0.3009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5009    1.4977    0.2014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8483    3.4907    1.4865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5287    3.6262   -0.9592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1856    0.8104   -1.7455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4212   -1.9905    0.8566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1086   -2.1105   -1.5362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6188    0.6362    1.2921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3114    1.3185   -0.9197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3969   -2.9844    0.7789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0922   -1.4173    2.1978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0842   -3.1044   -1.6139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2395    0.2775   -0.9501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5466   -0.4050    1.2615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7284   -3.5414   -0.4563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3571   -0.5842    0.1404 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6761    1.4402    1.0921 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8086   -0.3258    2.1410 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0376    0.0859    0.9344 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1605   -2.4481    1.0261 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2321   -1.6643   -0.5619 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9690   -2.2820   -0.5751 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8136   -2.1142    1.2031 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4176    0.5037   -1.7425 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5116    1.5598   -0.8148 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8047   -1.9481    0.0289 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0432    2.7138   -2.0808 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7539    2.8158   -0.4078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2276    4.3940    1.5439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8955    3.8167    1.4565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6970    2.9542    2.4301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6842    4.3254   -0.9108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5193    3.2031   -1.9590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4435    4.2323   -0.9151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9117    0.0490   -1.4594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4795    0.3943   -2.4705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6744    1.6127   -2.2763 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3932   -1.7968   -2.4485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9870    0.7408    2.1692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2644    1.9649   -1.7883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9106   -3.3360    1.6696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6870   -1.8814    2.9926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3057   -0.3445    2.2267 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9602   -1.5881    2.4463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3405   -3.5404   -2.5749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0790   -1.3950    0.1165 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 33  1  0  0  0  0
  2 34  1  0  0  0  0
  3 35  1  0  0  0  0
  4 13  1  0  0  0  0
  4 47  1  0  0  0  0
  5 20  2  0  0  0  0
  6  9  1  0  0  0  0
  6 12  1  0  0  0  0
  6 14  1  0  0  0  0
  7 14  2  0  0  0  0
  7 19  1  0  0  0  0
  8 18  1  0  0  0  0
  8 20  1  0  0  0  0
  8 25  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
  9 37  1  0  0  0  0
 10 11  1  0  0  0  0
 10 38  1  0  0  0  0
 10 39  1  0  0  0  0
 11 12  1  0  0  0  0
 11 40  1  0  0  0  0
 11 41  1  0  0  0  0
 12 42  1  0  0  0  0
 12 43  1  0  0  0  0
 13 44  1  0  0  0  0
 13 45  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 46  1  0  0  0  0
 16 18  1  0  0  0  0
 16 21  1  0  0  0  0
 17 20  1  0  0  0  0
 17 22  1  0  0  0  0
 17 23  1  0  0  0  0
 17 24  1  0  0  0  0
 18 19  2  0  0  0  0
 19 48  1  0  0  0  0
 21 26  2  0  0  0  0
 21 27  1  0  0  0  0
 22 28  2  0  0  0  0
 22 29  1  0  0  0  0
 23 49  1  0  0  0  0
 23 50  1  0  0  0  0
 23 51  1  0  0  0  0
 24 52  1  0  0  0  0
 24 53  1  0  0  0  0
 24 54  1  0  0  0  0
 25 55  1  0  0  0  0
 25 56  1  0  0  0  0
 25 57  1  0  0  0  0
 26 30  1  0  0  0  0
 26 31  1  0  0  0  0
 27 32  2  0  0  0  0
 27 58  1  0  0  0  0
 28 34  1  0  0  0  0
 28 59  1  0  0  0  0
 29 33  2  0  0  0  0
 29 60  1  0  0  0  0
 30 35  2  0  0  0  0
 30 61  1  0  0  0  0
 31 62  1  0  0  0  0
 31 63  1  0  0  0  0
 31 64  1  0  0  0  0
 32 35  1  0  0  0  0
 32 65  1  0  0  0  0
 33 36  1  0  0  0  0
 34 36  2  0  0  0  0
 36 66  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
67195396

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
39
1 -0.19
12 0.37
13 0.28
14 0.41
15 -0.15
17 0.2
18 0.12
19 0.16
2 -0.19
20 0.57
22 -0.14
25 0.3
26 -0.14
27 -0.15
28 -0.15
29 -0.15
3 -0.19
30 -0.15
31 0.14
32 -0.15
33 0.19
34 0.19
35 0.19
36 -0.15
4 -0.68
46 0.15
47 0.4
48 0.15
5 -0.57
58 0.15
59 0.15
6 -0.84
60 0.15
61 0.15
65 0.15
66 0.15
7 -0.62
8 -0.48
9 0.37

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 4 acceptor
1 4 donor
1 5 acceptor
3 17 23 24 hydrophobe
3 6 7 14 cation
5 6 9 10 11 12 rings
6 21 26 27 30 32 35 rings
6 22 28 29 33 34 36 rings
6 7 14 15 16 18 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
36

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
0401520400000001

> <PUBCHEM_MMFF94_ENERGY>
148.7467

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.671

> <PUBCHEM_SHAPE_FINGERPRINT>
10119406 146 18270126704291446190
1100329 8 18339640152237669125
11007060 377 18333739000913329904
11135926 11 18265326210685882205
11488393 25 17629208108536711943
11513181 2 18056760927665014791
11578080 2 17416108715252133970
12156800 1 15832775786519305979
12788726 201 18131354089873654520
131258 38 17031358934838149459
13140716 1 18197498634693687994
13911987 19 18338223913290489359
14787075 74 18343862199552758233
14790565 3 18265616485828620228
14856354 85 18202564003147918181
14866123 147 18409442600988993114
15361156 5 18261685861073031398
17492 54 18411409636212470815
17980427 23 17968674730284361221
18603816 31 15357689817049361128
19958102 18 18201443545381994302
20197701 30 18265891367824705616
20775438 99 15971824480712731431
23559900 14 18114461257823671305
3383291 50 18341326709145125018
392239 28 18341343231635893049
4258327 124 17822304521728303196
4403749 210 18337099082409113784
469060 322 14405196100546350843
484989 97 18121488314700463263
5104073 3 18335126602415805648
5171179 24 17697334918403730551
70251023 43 17474100385875321075
7226269 152 18408322211165806427
9896288 288 17986678056346925065

> <PUBCHEM_SHAPE_MULTIPOLES>
692.36
14.47
4.27
1.63
20.43
1.44
-0.21
-2.42
-0.47
-3.45
0.39
-1.5
0.22
-0.85

> <PUBCHEM_SHAPE_SELFOVERLAP>
1502.871

> <PUBCHEM_SHAPE_VOLUME>
382.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$