67193673
  -OEChem-05132401363D

 67 70  0     1  0  0  0  0  0999 V2000
   -6.3136   -0.1462   -1.7963 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6743   -1.1367    2.5352 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7668   -4.5541   -0.1781 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.0232   -1.3005    1.4093 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1848    2.7897    0.6593 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5426    2.6267    1.1065 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6563   -0.1403   -0.2383 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0028    1.5029   -0.5575 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7083    1.2455   -0.7489 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7855    0.7684   -0.4713 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9614   -0.1855   -0.7430 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6231   -1.4384    0.0520 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1003   -1.5233   -0.0272 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0347    1.6597    0.7444 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3226    0.2036   -0.3651 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3926   -0.8205   -0.2853 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0479   -0.4897   -0.4110 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6795    0.8363   -0.6100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7167    2.6228    0.0648 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6861    1.7861   -0.6752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2292    2.1650    0.1839 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0559   -1.5442   -0.3309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7085    1.4570    0.1736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0328    3.5512    1.2724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8589    3.5155   -1.1915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4930    0.6787   -1.8538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5092   -1.9093    0.8911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3326   -2.1960   -1.5014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7413    0.6746    1.3279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5777    1.1799   -0.8817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4625   -2.9263    0.9425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1178   -1.2335    2.1661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2857   -3.2132   -1.4500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4795    0.1203   -0.7827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6429   -0.3853    1.4268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8507   -3.5784   -0.2279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5121   -0.6623    0.3715 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6116    1.3824   -1.3641 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9293    0.2481   -0.4737 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9779   -0.4324   -1.8121 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1131   -2.3290   -0.3528 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8213   -2.1355   -0.8932 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6787   -1.9492    0.8900 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0651    2.0292    0.7527 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8352    1.1428    1.6886 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7589   -2.1116    1.8761 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6601   -1.8605   -0.1319 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3642    3.3435    1.4381 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4675    2.8371   -0.8392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4328    4.4690    1.2282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0879    3.8522    1.2816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8139    3.0878    2.2411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0308    4.2338   -1.2434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8966    3.0212   -2.1575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7845    4.1040   -1.1363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0317    1.4301   -2.4103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8197    0.2260   -2.5880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1820   -0.0749   -1.4715 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1076   -1.9389   -2.4620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0627    0.8557    2.1562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5973    1.7625   -1.7954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9148   -3.2231    1.8849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6534   -1.6514    3.0259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3567   -0.1663    2.1313 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9513   -1.3633    2.3628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5861   -3.7230   -2.3606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2135   -1.4876    0.4483 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 34  1  0  0  0  0
  2 35  1  0  0  0  0
  3 36  1  0  0  0  0
  4 12  1  0  0  0  0
  4 46  1  0  0  0  0
  5 14  1  0  0  0  0
  5 48  1  0  0  0  0
  6 21  2  0  0  0  0
  7 10  1  0  0  0  0
  7 13  1  0  0  0  0
  7 15  1  0  0  0  0
  8 15  2  0  0  0  0
  8 20  1  0  0  0  0
  9 18  1  0  0  0  0
  9 21  1  0  0  0  0
  9 26  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  1  0  0  0  0
 10 38  1  0  0  0  0
 11 12  1  0  0  0  0
 11 39  1  0  0  0  0
 11 40  1  0  0  0  0
 12 13  1  0  0  0  0
 12 41  1  0  0  0  0
 13 42  1  0  0  0  0
 13 43  1  0  0  0  0
 14 44  1  0  0  0  0
 14 45  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 47  1  0  0  0  0
 17 18  1  0  0  0  0
 17 22  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  1  0  0  0  0
 19 23  1  0  0  0  0
 19 24  1  0  0  0  0
 19 25  1  0  0  0  0
 20 49  1  0  0  0  0
 22 27  2  0  0  0  0
 22 28  1  0  0  0  0
 23 29  2  0  0  0  0
 23 30  1  0  0  0  0
 24 50  1  0  0  0  0
 24 51  1  0  0  0  0
 24 52  1  0  0  0  0
 25 53  1  0  0  0  0
 25 54  1  0  0  0  0
 25 55  1  0  0  0  0
 26 56  1  0  0  0  0
 26 57  1  0  0  0  0
 26 58  1  0  0  0  0
 27 31  1  0  0  0  0
 27 32  1  0  0  0  0
 28 33  2  0  0  0  0
 28 59  1  0  0  0  0
 29 35  1  0  0  0  0
 29 60  1  0  0  0  0
 30 34  2  0  0  0  0
 30 61  1  0  0  0  0
 31 36  2  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  1  0  0  0  0
 33 66  1  0  0  0  0
 34 37  1  0  0  0  0
 35 37  2  0  0  0  0
 37 67  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
67193673

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
76
58
59
13
96
89
99
70
102
101
83
43
47
19
97
115
98
77
103
63
106
25
52
110
26
22
4
50
31
79
100
57
21
109
54
91
72
105
15
117
68
41
51
32
69
48
85
86
80
2
118
73
53
88
93
49
7
111
36
87
45
75
90
119
92
17
24
74
37
94
107
108
29
6
61
116
33
64
114
28
18
16
66
30
82
78
71
40
23
56
39
9
104
65
62
55
27
67
14
8
35
81
46
10
84
12
95
44
38
112
42
34
60
3
11
20
5
113

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
42
1 -0.19
10 0.37
12 0.28
13 0.37
14 0.28
15 0.41
16 -0.15
18 0.12
19 0.2
2 -0.19
20 0.16
21 0.57
23 -0.14
26 0.3
27 -0.14
28 -0.15
29 -0.15
3 -0.19
30 -0.15
31 -0.15
32 0.14
33 -0.15
34 0.19
35 0.19
36 0.19
37 -0.15
4 -0.68
46 0.4
47 0.15
48 0.4
49 0.15
5 -0.68
59 0.15
6 -0.57
60 0.15
61 0.15
62 0.15
66 0.15
67 0.15
7 -0.84
8 -0.62
9 -0.48

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 4 acceptor
1 4 donor
1 5 acceptor
1 5 donor
1 6 acceptor
3 19 24 25 hydrophobe
3 7 8 15 cation
5 7 10 11 12 13 rings
6 22 27 28 31 33 36 rings
6 23 29 30 34 35 37 rings
6 8 15 16 17 18 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
37

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
04014B4900000001

> <PUBCHEM_MMFF94_ENERGY>
153.5251

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.821

> <PUBCHEM_SHAPE_FINGERPRINT>
10119406 146 18268721519767419406
11007060 377 18260276239552336584
11135926 11 18265045835273540429
11488393 25 17699860522556550903
11513181 2 18127414445459813295
11578080 2 17487326282343072434
12128747 34 18041289777023390378
12422481 6 18408890659078462334
131258 38 16958743884104671083
13140716 1 18196378236650494693
13782708 43 18336831879929883572
13811026 1 18334575776448405827
14787075 74 18201718448826522625
14866123 147 18408039628336128850
15183329 4 18343301462045525878
15361156 5 18189065351346059334
15781502 13 14403186283922661021
18603816 31 14924217279099572544
19958102 18 18342184332140317406
20197701 30 18335417924460308508
20775438 99 16115382220788563863
21033648 29 18270385110640256736
23559900 14 18113337552703100357
3383291 50 18341047437418032770
3504750 166 18270395126498936998
392239 28 18342188747398242265
4258327 124 17749966560773100516
4403749 210 18335976480963269196
469060 322 15936410061041660030
504579 68 11023822921272558418
5104073 3 18340475773471145434
5171179 24 17696493791987337471
6086070 43 17416968507733460544
70251023 43 17402887225399677199
9896288 288 17985554355521418537

> <PUBCHEM_SHAPE_MULTIPOLES>
707.07
15.13
4.29
1.61
20.78
1.27
-0.37
-1.73
-1.33
-3.37
-0.01
-1.57
0.28
0.22

> <PUBCHEM_SHAPE_SELFOVERLAP>
1535.253

> <PUBCHEM_SHAPE_VOLUME>
389.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$