67193721
  -OEChem-04252403263D

 73 76  0     1  0  0  0  0  0999 V2000
    6.3716    0.5697   -2.3886 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9939   -2.3280    1.8384 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6847   -2.2180   -1.6234 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6137    0.1788    0.0048 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9423   -1.4731    0.0769 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7530   -1.2082    0.4629 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7561   -0.7158    0.2417 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9803    0.1617   -0.0868 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4466    1.1629   -1.0971 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0352    1.4505   -0.5915 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8370   -1.1984    1.6865 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2810   -0.1649    0.1185 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3697    0.8679    0.2696 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0242    0.5367    0.3854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8179   -2.3819   -0.5124 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6367   -0.7981    0.3472 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6254   -1.7563    0.1926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3269   -1.9292   -0.6037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7892   -1.2036   -0.3608 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0515    1.6002    0.5443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1976   -3.0626   -1.8588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9312   -3.4928    0.5591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4844   -0.8490    1.6852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6119   -1.1193    0.7624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8498   -0.2173   -1.3453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5507    2.1967   -0.5634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2794    2.0250    1.8311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4951   -0.0488    0.9012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7332    0.8534   -1.2066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5558    0.9376   -0.0834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4838    3.2179   -0.3845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2210    1.7674   -1.9573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2125    3.0464    2.0100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3746    0.0416    2.1026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7978    1.9080   -2.2592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8148    3.6428    0.9023 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7042   -1.5590   -0.4588 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3288    0.6943    0.8069 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8038   -0.4441   -0.4778 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0651    2.0624   -1.1661 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0559    2.2267    0.1818 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3816    1.7594   -1.4153 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5262   -0.4243    2.3962 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8552   -1.5181    1.9320 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9904    1.2306   -2.9916 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6730    1.9096    0.3175 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0652   -2.6166    2.7642 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3919   -2.8164    0.1660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6156   -3.9805   -2.0111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2584   -3.3422   -1.8816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0049   -2.4290   -2.7320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1198   -4.2217    0.4376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9162   -3.1904    1.6017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8725   -4.0450    0.4355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1712   -0.0275    1.4789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7751   -0.5516    2.4635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0182   -1.6837    2.1126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6011   -1.8715    1.5435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2012   -0.2606   -2.2162 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1908    1.5857    2.7078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2461    1.7713    0.0219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9641    3.6932   -1.2357 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8426    1.9172   -2.1692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4811    0.7162   -2.1135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7793    2.3470   -2.7011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4679    3.3793    3.0117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6968    1.0722    2.2862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8439   -0.2927    3.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2642   -0.5809    1.9647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5901    1.6745   -2.9771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8488    1.9892   -2.8003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9987    2.8903   -1.8181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5417    4.4376    1.0417 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 45  1  0  0  0  0
  2 11  1  0  0  0  0
  2 47  1  0  0  0  0
  3 18  2  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  4 12  1  0  0  0  0
  5 12  2  0  0  0  0
  5 17  1  0  0  0  0
  6 16  1  0  0  0  0
  6 18  1  0  0  0  0
  6 23  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 37  1  0  0  0  0
  8  9  1  0  0  0  0
  8 38  1  0  0  0  0
  8 39  1  0  0  0  0
  9 10  1  0  0  0  0
  9 40  1  0  0  0  0
 10 41  1  0  0  0  0
 10 42  1  0  0  0  0
 11 43  1  0  0  0  0
 11 44  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 46  1  0  0  0  0
 14 16  1  0  0  0  0
 14 20  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  1  0  0  0  0
 15 21  1  0  0  0  0
 15 22  1  0  0  0  0
 16 17  2  0  0  0  0
 17 48  1  0  0  0  0
 19 24  2  0  0  0  0
 19 25  1  0  0  0  0
 20 26  1  0  0  0  0
 20 27  2  0  0  0  0
 21 49  1  0  0  0  0
 21 50  1  0  0  0  0
 21 51  1  0  0  0  0
 22 52  1  0  0  0  0
 22 53  1  0  0  0  0
 22 54  1  0  0  0  0
 23 55  1  0  0  0  0
 23 56  1  0  0  0  0
 23 57  1  0  0  0  0
 24 28  1  0  0  0  0
 24 58  1  0  0  0  0
 25 29  2  0  0  0  0
 25 59  1  0  0  0  0
 26 31  2  0  0  0  0
 26 32  1  0  0  0  0
 27 33  1  0  0  0  0
 27 60  1  0  0  0  0
 28 30  2  0  0  0  0
 28 34  1  0  0  0  0
 29 30  1  0  0  0  0
 29 35  1  0  0  0  0
 30 61  1  0  0  0  0
 31 36  1  0  0  0  0
 31 62  1  0  0  0  0
 32 63  1  0  0  0  0
 32 64  1  0  0  0  0
 32 65  1  0  0  0  0
 33 36  2  0  0  0  0
 33 66  1  0  0  0  0
 34 67  1  0  0  0  0
 34 68  1  0  0  0  0
 34 69  1  0  0  0  0
 35 70  1  0  0  0  0
 35 71  1  0  0  0  0
 35 72  1  0  0  0  0
 36 73  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
67193721

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
42
1 -0.68
10 0.37
11 0.28
12 0.41
13 -0.15
15 0.2
16 0.12
17 0.16
18 0.57
19 -0.14
2 -0.68
23 0.3
24 -0.15
25 -0.15
26 -0.14
27 -0.15
28 -0.14
29 -0.14
3 -0.57
30 -0.15
31 -0.15
32 0.14
33 -0.15
34 0.14
35 0.14
36 -0.15
4 -0.84
45 0.4
46 0.15
47 0.4
48 0.15
5 -0.62
58 0.15
59 0.15
6 -0.48
60 0.15
61 0.15
62 0.15
66 0.15
7 0.37
73 0.15
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 acceptor
1 1 donor
1 2 acceptor
1 2 donor
1 3 acceptor
3 15 21 22 hydrophobe
3 4 5 12 cation
5 4 7 8 9 10 rings
6 19 24 25 28 29 30 rings
6 20 26 27 31 33 36 rings
6 5 12 13 14 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
36

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
04014B7900000001

> <PUBCHEM_MMFF94_ENERGY>
158.6379

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.821

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 18408605851887189451
10290309 65 18335703785110980855
10906281 52 18271818890665747171
11135926 11 18343863294975342238
11505856 67 17559422204786507008
12156800 1 16403718785958932317
12788726 201 18342172228821639906
13726171 33 17896034343992828445
13782708 43 13768189576987353240
13911987 19 18341040832042363175
14068700 675 18341048614133414572
14294032 229 18198640855893831888
14840074 17 18412273838739052643
14856354 85 18342740758059119103
15183329 4 18343016705165025366
15274700 242 18262800636402167753
15276724 80 18410294718046958820
15328829 1 18114477716401425260
18603816 31 15626220187320450468
19958102 18 18270965631372691390
21304303 64 17240770643700219652
21792964 463 17241064136533917404
21796203 349 18122661411549144073
21814621 53 16805879589589342722
23559900 14 17274539940245394834
25147074 1 18261675875284104602
2818148 4 17754187689133226167
350125 39 18411980269899691320
469060 322 17168438051654596453
504579 68 18113913645941321102
6009941 240 17095520661277853531
7226269 152 18412259528061003091
7237137 82 18409166623643696372
77296 10 17532085004060065752

> <PUBCHEM_SHAPE_MULTIPOLES>
708.31
15.38
3.73
1.99
18.29
0.46
-0.18
-1.45
-0.85
-3.1
0.16
-0.88
0.41
-1.36

> <PUBCHEM_SHAPE_SELFOVERLAP>
1526.26

> <PUBCHEM_SHAPE_VOLUME>
391.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$