67132497
  -OEChem-04232418253D

 71 75  0     1  0  0  0  0  0999 V2000
   -2.3407   -3.4745    0.1919 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5547    1.2094   -1.3379 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3974    1.5563   -0.3449 N   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9555    3.2683   -2.0718 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7756   -1.2046    0.4273 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1952    0.7346    0.8533 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0257    1.7585   -1.7523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2649    2.0874   -2.6017 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0865    2.7418    0.1797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2206    1.2406    0.4625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3155    3.0747   -0.6683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7895   -0.2040    0.2608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8681    2.3508   -4.0531 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4546   -0.5133   -0.1781 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7907   -1.9004   -0.5452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1945   -2.8874   -0.4640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5369   -2.5511    0.0600 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4530    0.5697   -0.2979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0601   -0.9367    1.0315 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2353    1.7303    0.9824 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0701   -2.2830   -0.9848 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0815   -4.2141   -0.8344 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3295    2.2559    2.4249 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5629    1.1840    0.4972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2325   -1.2049    0.3249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1281   -0.4096    2.3210 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3473   -3.6028   -1.3515 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3512   -4.5676   -1.2814 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0031    2.8067    2.9341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4729   -0.9460    0.9080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3684   -0.1508    2.9042 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4713    2.0259   -0.1442 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8762   -0.1611    0.6918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5409   -0.4189    2.1976 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6933    1.5228   -0.5909 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0980   -0.6644    0.2453 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0066    0.1776   -0.3962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5693    0.8475   -2.1580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2828    2.5630   -1.8468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9524    1.2307   -2.5873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4201    2.5601    1.2081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4092    3.6063    0.2048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4302    1.9700    0.2533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4204    1.3868    1.5303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0667    2.2799   -0.5788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7753    3.9943   -0.2901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7967    3.4507   -2.6181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1884    3.2064   -4.1360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7494    2.5579   -4.6702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3628    1.4774   -4.4793 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9534    2.5669    0.3286 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0403    0.1040    1.6357 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8719   -1.5546   -1.0712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6787   -4.9887   -0.7754 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0895    3.0449    2.4826 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6564    1.4550    3.1007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1977   -1.6022   -0.6863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2280   -0.2235    2.9010 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3417   -3.8711   -1.6962 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5633   -5.5935   -1.5667 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6279    3.5962    2.2751 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1341    3.2340    3.9334 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2407    2.0248    3.0058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3857   -1.1512    0.3564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4216    0.2534    3.9108 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2398    3.0762   -0.3003 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1983   -0.8373    1.2050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5067   -0.2176    2.6518 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4010    2.1784   -1.0897 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3438   -1.7109    0.4004 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9583   -0.2141   -0.7430 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  2  0  0  0  0
  2 18  2  0  0  0  0
  3  7  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4  8  1  0  0  0  0
  4 11  1  0  0  0  0
  4 47  1  0  0  0  0
  5 12  1  0  0  0  0
  5 17  1  0  0  0  0
  5 19  1  0  0  0  0
  6 18  1  0  0  0  0
  6 20  1  0  0  0  0
  6 52  1  0  0  0  0
  7  8  1  0  0  0  0
  7 38  1  0  0  0  0
  7 39  1  0  0  0  0
  8 13  1  0  0  0  0
  8 40  1  0  0  0  0
  9 11  1  0  0  0  0
  9 41  1  0  0  0  0
  9 42  1  0  0  0  0
 10 12  1  0  0  0  0
 10 43  1  0  0  0  0
 10 44  1  0  0  0  0
 11 45  1  0  0  0  0
 11 46  1  0  0  0  0
 12 14  2  0  0  0  0
 13 48  1  0  0  0  0
 13 49  1  0  0  0  0
 13 50  1  0  0  0  0
 14 15  1  0  0  0  0
 14 18  1  0  0  0  0
 15 16  1  0  0  0  0
 15 21  2  0  0  0  0
 16 17  1  0  0  0  0
 16 22  2  0  0  0  0
 19 25  2  0  0  0  0
 19 26  1  0  0  0  0
 20 23  1  0  0  0  0
 20 24  1  0  0  0  0
 20 51  1  0  0  0  0
 21 27  1  0  0  0  0
 21 53  1  0  0  0  0
 22 28  1  0  0  0  0
 22 54  1  0  0  0  0
 23 29  1  0  0  0  0
 23 55  1  0  0  0  0
 23 56  1  0  0  0  0
 24 32  2  0  0  0  0
 24 33  1  0  0  0  0
 25 30  1  0  0  0  0
 25 57  1  0  0  0  0
 26 31  2  0  0  0  0
 26 58  1  0  0  0  0
 27 28  2  0  0  0  0
 27 59  1  0  0  0  0
 28 60  1  0  0  0  0
 29 61  1  0  0  0  0
 29 62  1  0  0  0  0
 29 63  1  0  0  0  0
 30 34  2  0  0  0  0
 30 64  1  0  0  0  0
 31 34  1  0  0  0  0
 31 65  1  0  0  0  0
 32 35  1  0  0  0  0
 32 66  1  0  0  0  0
 33 36  2  0  0  0  0
 33 67  1  0  0  0  0
 34 68  1  0  0  0  0
 35 37  2  0  0  0  0
 35 69  1  0  0  0  0
 36 37  1  0  0  0  0
 36 70  1  0  0  0  0
 37 71  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
67132497

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
50
1 -0.57
10 0.41
11 0.27
12 -0.03
14 -0.01
15 0.03
16 0.09
17 0.54
18 0.62
19 0.12
2 -0.57
20 0.44
21 -0.15
22 -0.15
24 -0.14
25 -0.15
26 -0.15
27 -0.15
28 -0.15
3 -0.81
30 -0.15
31 -0.15
32 -0.15
33 -0.15
34 -0.15
35 -0.15
36 -0.15
37 -0.15
4 -0.9
47 0.36
5 -0.29
52 0.37
53 0.15
54 0.15
57 0.15
58 0.15
59 0.15
6 -0.73
60 0.15
64 0.15
65 0.15
66 0.15
67 0.15
68 0.15
69 0.15
7 0.27
70 0.15
71 0.15
8 0.27
9 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 1 acceptor
1 2 acceptor
1 29 hydrophobe
1 3 cation
1 4 cation
1 4 donor
1 6 donor
6 15 16 21 22 27 28 rings
6 19 25 26 30 31 34 rings
6 24 32 33 35 36 37 rings
6 3 4 7 8 9 11 rings
6 5 12 14 15 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
37

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
2

> <PUBCHEM_CONFORMER_ID>
04005C5100000001

> <PUBCHEM_MMFF94_ENERGY>
118.0284

> <PUBCHEM_FEATURE_SELFOVERLAP>
60.921

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 18200047238259417000
11578080 2 18267029362686872025
11828422 8 15943695171852785797
12107698 1 17676773170738207024
12422481 6 18334021622028779083
12522641 33 18189886527866729541
13149001 5 17686059401581361479
13383668 1 18260544537659470155
13540713 4 18118416055319541631
14202776 33 17969231203975349988
14415360 78 18058724844257731496
14840074 17 18261680384266795458
15276724 80 18042125534930954628
15324884 4 16811250554543755957
15439362 3 17833267523829202332
15775530 1 18192712237630420555
19315958 150 18267314136736932521
21033648 144 17986661787427382984
21033648 29 18270102609097647736
22182313 1 18262807254857255255
25223398 141 18334856143091679500
3298306 158 18272082769635978934
350125 39 18341619251966947842
469060 322 18266167504610820085
5080951 261 17845073233805881814
513202 73 17895187796894444130
5265222 85 18338245976622131556
550186 7 17894622652070186093
56638632 10 17917710201746675496
59755656 215 18413675703311739110
59755656 520 17704079520338461167
6691757 9 17988058068916826282

> <PUBCHEM_SHAPE_MULTIPOLES>
729.78
13.18
5.01
2.73
13.97
4.28
0.76
-6.74
-2.71
-0.53
2.32
-3.71
-2.57
4.37

> <PUBCHEM_SHAPE_SELFOVERLAP>
1581.542

> <PUBCHEM_SHAPE_VOLUME>
396.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$