68741197
  -OEChem-04242404393D

 66 69  0     1  0  0  0  0  0999 V2000
   -5.2387   -0.2496    1.9030 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2824    2.7971   -1.0027 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4263    0.5323    0.6768 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5946    1.0583    0.3855 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1931    2.5050   -0.1517 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7548    1.1183    0.5256 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8597    1.0152   -0.5845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5051    0.4307    1.8058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5771    1.8233   -0.3863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0884    0.0786    1.3572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6488    0.3053   -0.3691 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7622    0.1658    0.8440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1810    1.7440   -0.4250 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7719    1.2781    0.2292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7241   -0.7573   -0.3517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9696    2.0278   -1.6969 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6187    0.2100    0.4779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9453   -0.5031    0.2721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4949   -1.9918   -0.9595 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9857    0.4141    0.3262 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4575    1.6625   -0.0643 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5285    2.6656   -0.2888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9377   -1.4833    0.2883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4873   -2.9720   -0.9434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7086   -2.7177   -0.3195 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8793    1.9070   -0.2315 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1929    1.2569    0.4876 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8387    0.3746   -0.5780 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5455   -1.0929   -0.3837 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3979   -1.8778    0.3928 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4220   -1.6644   -0.9808 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1267   -3.2344    0.5721 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1507   -3.0207   -0.8016 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0031   -3.8058   -0.0251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5701    1.6270   -1.1408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6481    0.1251   -1.1902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8684   -0.3139    2.5222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5161    1.4037    2.3122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7972    2.7590    0.1419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1768    2.0833   -1.3738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0848   -0.9198    0.9026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4523    0.0545    2.2506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0690    0.1221   -1.2809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7916    1.9910    0.4511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3532    2.4611   -0.3797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2591    3.0835   -1.7266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8862    1.4357   -1.7617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3638    1.8234   -2.5856 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2701   -0.7778    0.7584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1586    0.4327    0.7769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5470   -2.2043   -1.4466 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6469   -0.4314    0.4908 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8284    3.6642   -0.5919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8869   -1.2878    0.7786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3087   -3.9335   -1.4158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4807   -3.4814   -0.3057 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5650    0.9932    1.4839 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4458    2.3062    0.3011 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3857    0.4388    1.1821 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4951    0.6800   -1.5750 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9242    0.5343   -0.5751 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2752   -1.4435    0.8647 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7508   -1.0656   -1.5907 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7900   -3.8455    1.1771 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2759   -3.4656   -1.2667 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7918   -4.8619    0.1146 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2 26  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 12  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 14  1  0  0  0  0
  5 14  2  0  0  0  0
  5 22  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  6 59  1  0  0  0  0
  7  9  1  0  0  0  0
  7 35  1  0  0  0  0
  7 36  1  0  0  0  0
  8 10  1  0  0  0  0
  8 37  1  0  0  0  0
  8 38  1  0  0  0  0
  9 39  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 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 15  1  0  0  0  0
 11 43  1  0  0  0  0
 13 16  1  0  0  0  0
 13 44  1  0  0  0  0
 13 45  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  2  0  0  0  0
 15 19  1  0  0  0  0
 16 46  1  0  0  0  0
 16 47  1  0  0  0  0
 16 48  1  0  0  0  0
 17 20  2  0  0  0  0
 17 49  1  0  0  0  0
 18 23  1  0  0  0  0
 18 50  1  0  0  0  0
 19 24  2  0  0  0  0
 19 51  1  0  0  0  0
 20 21  1  0  0  0  0
 20 52  1  0  0  0  0
 21 22  2  0  0  0  0
 21 26  1  0  0  0  0
 22 53  1  0  0  0  0
 23 25  2  0  0  0  0
 23 54  1  0  0  0  0
 24 25  1  0  0  0  0
 24 55  1  0  0  0  0
 25 56  1  0  0  0  0
 27 28  1  0  0  0  0
 27 57  1  0  0  0  0
 27 58  1  0  0  0  0
 28 29  1  0  0  0  0
 28 60  1  0  0  0  0
 28 61  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 62  1  0  0  0  0
 31 33  2  0  0  0  0
 31 63  1  0  0  0  0
 32 34  2  0  0  0  0
 32 64  1  0  0  0  0
 33 34  1  0  0  0  0
 33 65  1  0  0  0  0
 34 66  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68741197

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
130
44
113
133
74
90
93
80
109
144
67
121
79
129
87
50
119
112
42
97
14
99
70
77
38
11
98
146
45
51
12
8
89
73
114
55
94
41
120
37
118
107
86
116
9
65
56
27
102
66
137
140
138
53
88
124
123
71
16
103
110
76
24
143
52
95
35
81
104
72
105
84
47
29
131
145
91
117
128
40
136
25
96
46
63
22
54
69
6
100
58
61
82
108
23
142
126
92
125
48
122
7
30
127
83
139
134
4
101
135
68
111
20
10
78
26
115
5
33
64
75
15
34
36
18
43
132
19
49
21
62
17
59
85
31
106
28
57
141
32
2
13
39
60
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
46
1 -0.57
10 0.37
11 0.2
12 0.57
14 0.41
15 -0.14
17 -0.15
18 -0.15
19 -0.15
2 -0.57
20 -0.15
21 0.09
22 0.16
23 -0.15
24 -0.15
25 -0.15
26 0.54
27 0.3
28 0.14
29 -0.14
3 -0.66
30 -0.15
31 -0.15
32 -0.15
33 -0.15
34 -0.15
4 -0.84
49 0.15
5 -0.62
50 0.15
51 0.15
52 0.15
53 0.15
54 0.15
55 0.15
56 0.15
59 0.37
6 -0.73
62 0.15
63 0.15
64 0.15
65 0.15
66 0.15
7 0.3
8 0.3
9 0.37

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 16 hydrophobe
1 2 acceptor
1 6 donor
3 4 5 14 cation
6 15 18 19 23 24 25 rings
6 29 30 31 32 33 34 rings
6 3 4 7 8 9 10 rings
6 5 14 17 20 21 22 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
0418E84D00000001

> <PUBCHEM_MMFF94_ENERGY>
101.6581

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.671

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 12175611868209036860
10049733 168 17417541203137411550
10066227 49 18410573976583011834
10119406 146 18186522120742876483
10319688 67 15051724283812922676
10554248 39 18040724700950309708
10693767 8 18336544933244329562
11386260 185 17168146797074653796
11497681 19 18409728465273866085
12082328 90 18342737417107656493
12522641 24 17703505580560794776
12664476 115 11023830574846238080
13008946 170 18267584796775540572
13111901 25 17989766704784412670
13782708 43 18409452475086703212
13811026 1 18409445877641974375
13947934 56 18341612582600662161
14202775 3 18261960764987591643
14251757 52 8574715693609810564
14537116 161 13118002202381925718
14617042 71 9871742512527340026
15152005 1 17978513036820842334
15198563 99 16877929535061222605
1754908 1 13902187092812320254
1768 124 18273498949534889454
18603816 31 17131264792729547799
19301679 30 18270962346171524560
19841028 212 18342176657160307682
20165401 70 18341613690517750990
2026 5 18336546015128156386
20771845 140 16773800282083537078
21130935 74 18271806800686133128
21315759 40 18202008749823785856
21521721 280 10087641490291322300
23569943 247 18194966240857469850
23576562 1 14852459894975577151
33532 11 18412544314689600902
3711267 37 11170182126075477343
4625314 4 18408601474951972941
504579 68 16443066118584606015
5718773 13 18411982442651827062
5758199 1 10519993664220396293
636775 72 9295300443643013655
9831232 110 18411136892809444782
9953998 17 12247674972858823581
9962374 69 18410570704693287914

> <PUBCHEM_SHAPE_MULTIPOLES>
668.04
34.05
3.86
1.19
3.63
2.53
0.19
27.77
-4.8
-4.6
-1.01
1.22
-0.07
-0.24

> <PUBCHEM_SHAPE_SELFOVERLAP>
1424.326

> <PUBCHEM_SHAPE_VOLUME>
367.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$