68885162
  -OEChem-04252410533D

 65 68  0     0  0  0  0  0  0999 V2000
    3.9436    2.0386   -0.3640 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9591   -2.6363   -0.1234 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2804    0.9659    0.7090 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2911    0.4238   -0.4340 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4783   -0.2454   -0.2743 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7948   -0.7290    0.2595 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4993    1.5709    0.4049 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3500   -2.4339   -0.2012 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1737    0.0326    0.7887 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1729    1.3344   -0.5292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0339    0.6453    1.6052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7217   -0.3762   -0.6154 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6975    1.7646    0.8602 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0337    0.7317   -1.3553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5818    0.5835    0.4468 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6188    0.8536   -0.3570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0748   -1.0589    0.0042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7678    1.2067    0.1478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1155   -0.1370   -0.0661 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8896   -0.2385   -0.1817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7825    2.1586    0.0854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4451   -0.5063   -0.3341 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6031   -1.4349   -0.1088 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5682    0.9801   -0.1650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1072    1.7994   -0.1808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4392    0.4656   -0.3907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2832   -2.9981   -1.5308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6915   -3.2824    0.9189 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9599    1.0022   -0.0757 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9950   -1.4128   -0.0193 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6733   -0.1942   -0.0027 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6867    2.3045   -0.0585 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5716   -3.1781    1.1374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -0.8646    1.3311 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5315    2.2286   -1.0544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4140    1.0351    2.5576 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6874   -0.1430    1.8560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0634   -1.2498   -0.5267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5683   -0.6993   -1.2319 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0285    2.6276    0.7564 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5456    2.1036    1.4676 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4193    0.3358   -2.3027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6760    1.5281   -1.6134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1083    1.9590    0.8117 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1035   -0.5700   -0.3458 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0468   -1.1660   -0.2872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5491    3.2094    0.2461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7358   -1.5399   -0.4998 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0813    1.9431   -0.2196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8771    2.5644   -0.2231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4674    0.1846   -0.5969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3673   -4.0899   -1.5156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3271   -2.7523   -2.0059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0901   -2.6094   -2.1603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1543   -4.2197    0.5926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4008   -2.7872    1.5911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7920   -3.5302    1.4919 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5574   -2.3409    0.0369 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7579   -0.1922    0.0656 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6952    2.7439   -1.0611 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2069    3.0050    0.6333 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7243    2.1848    0.2712 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0350   -4.1137    0.9575 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9067   -2.4909    1.6700 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4546   -3.3933    1.7475 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  2  0  0  0  0
  2 23  1  0  0  0  0
  2 33  1  0  0  0  0
  3  9  1  0  0  0  0
  3 15  1  0  0  0  0
  3 44  1  0  0  0  0
  4 10  1  0  0  0  0
  4 16  1  0  0  0  0
  4 45  1  0  0  0  0
  5 16  1  0  0  0  0
  5 20  1  0  0  0  0
  5 46  1  0  0  0  0
  6 15  1  0  0  0  0
  6 17  2  0  0  0  0
  7 15  2  0  0  0  0
  7 18  1  0  0  0  0
  8 17  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 34  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 35  1  0  0  0  0
 11 13  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 14  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 14 42  1  0  0  0  0
 14 43  1  0  0  0  0
 17 19  1  0  0  0  0
 18 19  1  0  0  0  0
 18 21  2  0  0  0  0
 19 22  2  0  0  0  0
 20 23  2  0  0  0  0
 20 24  1  0  0  0  0
 21 25  1  0  0  0  0
 21 47  1  0  0  0  0
 22 26  1  0  0  0  0
 22 48  1  0  0  0  0
 23 30  1  0  0  0  0
 24 29  2  0  0  0  0
 24 49  1  0  0  0  0
 25 26  2  0  0  0  0
 25 50  1  0  0  0  0
 26 51  1  0  0  0  0
 27 52  1  0  0  0  0
 27 53  1  0  0  0  0
 27 54  1  0  0  0  0
 28 55  1  0  0  0  0
 28 56  1  0  0  0  0
 28 57  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 30 31  2  0  0  0  0
 30 58  1  0  0  0  0
 31 59  1  0  0  0  0
 32 60  1  0  0  0  0
 32 61  1  0  0  0  0
 32 62  1  0  0  0  0
 33 63  1  0  0  0  0
 33 64  1  0  0  0  0
 33 65  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68885162

> <PUBCHEM_CONFORMER_RMSD>
1.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
38
1 -0.57
10 0.3
15 0.72
16 0.69
17 0.41
18 0.31
2 -0.36
20 0.12
21 -0.15
22 -0.15
23 0.08
24 -0.15
25 -0.15
26 -0.15
27 0.37
28 0.37
29 -0.14
3 -0.87
30 -0.15
31 -0.15
32 0.14
33 0.28
4 -0.73
44 0.4
45 0.37
46 0.37
47 0.15
48 0.15
49 0.15
5 -0.55
50 0.15
51 0.15
58 0.15
59 0.15
6 -0.62
7 -0.62
8 -0.84
9 0.37

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 2 acceptor
1 3 donor
1 4 donor
1 5 donor
4 3 6 7 15 cation
6 18 19 21 22 25 26 rings
6 20 23 24 29 30 31 rings
6 6 7 15 17 18 19 rings
6 9 10 11 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <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>
12

> <PUBCHEM_CONFORMER_ID>
041B1AAA00000001

> <PUBCHEM_MMFF94_ENERGY>
124.6664

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.831

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 17560799935630637372
10299344 5 18408886230866556926
10369192 42 11314309460128214833
10580692 12 18408885148313635421
11135926 11 18334007281845485295
11315181 36 17775289370317544569
11331351 85 17894915100810230005
11719270 70 17917712370631631670
12082328 90 18334013925974898903
12643181 29 18343021104018527895
12728208 25 17489873708892991530
13811026 1 18202568371504152247
13885169 127 18409730638627862853
14118638 360 15697730207382600860
14251764 18 18202003222501504012
14394314 77 18408887321545890832
14856354 85 11025811911594926577
15183329 4 18113616776715183537
15347591 1 18192998334250508549
15461852 350 16988838402357052565
18603816 31 17703496771545629253
19841028 212 18335137537065710402
21781055 127 17774161172877226507
23559900 14 18271518810745324345
249057 25 18340222833377213824
3633792 109 18333734594076313808
4073 2 18114187483437856170
4098825 35 18334574637971037444
4339292 15 16988268881847077583
437795 163 18340207500797127990
44389302 135 18337944595000272106
44802255 64 17604134958353923175
4625314 4 18341614789881010222
58083652 198 16343419596146944449
6009941 240 18408887343426792207
6126387 218 18410009935939960624
6691757 9 15410897400788580519
67123 10 18412545409526869060
99344 41 18410575076443007166

> <PUBCHEM_SHAPE_MULTIPOLES>
637.5
31.68
3.01
1
20.15
2.47
-0.04
0.68
2.08
-0.78
-0.22
-0.43
0.26
-1.15

> <PUBCHEM_SHAPE_SELFOVERLAP>
1362.503

> <PUBCHEM_SHAPE_VOLUME>
351.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$