68739742
  -OEChem-04252404193D

 72 74  0     1  0  0  0  0  0999 V2000
   -4.7533   -1.5896    0.9621 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8044   -1.2026   -0.1382 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5745    2.7424    0.9554 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9509   -0.4325    0.0608 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1555    0.3190    0.0697 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6918    1.2020    1.2466 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0717    1.2571   -0.7545 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9766   -1.1056    0.9159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4205    0.5674   -0.8688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8081   -0.1917    1.2786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9350    0.3675   -1.1697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2435   -0.0181   -0.7490 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3037   -0.7552    0.1731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3139   -0.7591   -2.0915 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1805    0.7118    0.0951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5830    0.1746   -0.0750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1273   -0.0046   -3.1352 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9051    0.5720   -1.0776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8206    1.3165    0.6900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5813   -0.7891   -0.2181 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2403    0.9600   -1.0681 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8022    1.4689    0.0976 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9929    1.5687    1.2177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0562    1.4947    1.3119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8171   -0.6110    0.4039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0546    0.5309    1.1689 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1937    1.8828    0.1395 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4872    1.5427   -0.8183 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3048    0.6485    0.1044 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1728   -0.8308   -0.2370 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1334   -2.9078   -0.3218 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6139   -2.5768   -0.4461 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6100   -2.6310    1.0847 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1219   -2.9221    1.1927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6197   -1.9820    0.3610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4634   -1.4717    1.8260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5756    1.5446   -0.3945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9662    0.5722   -1.8127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0971   -0.7636    1.8873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1619    0.6547    1.8794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6149    1.2000   -1.8083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7923   -0.5670   -1.7263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8639    0.9921   -0.9405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3073   -0.9097   -2.4982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7080   -1.7758   -1.9798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1818    0.0827   -2.8608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7267    1.0027   -3.2890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0811   -0.5314   -4.0941 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4920    0.1623   -1.9928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0509    2.0740    0.8123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4327   -1.7025   -0.7835 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8024    0.8703   -1.9927 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3686    1.9528    2.1612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2410    2.3833    1.9085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5929   -1.3636    0.2973 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0162    0.6691    1.6544 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6497    2.5929   -0.5532 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7987    1.4061   -1.8593 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3599    0.9391    0.0517 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9699    0.8056    1.1374 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7349    0.5167   -1.3607 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7693   -1.4237    0.4656 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5362   -1.0164   -1.2545 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5689   -2.2953   -1.0358 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9701   -3.9590   -0.5852 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1989   -3.1973    0.2428 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9482   -2.7752   -1.4707 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7792   -1.5835    1.3589 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1523   -3.2468    1.8116 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5482   -2.3044    0.4948 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7660   -2.7088    2.2055 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9113   -3.9736    0.9729 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2 30  1  0  0  0  0
  2 32  1  0  0  0  0
  3 27  2  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 13  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 15  1  0  0  0  0
  6 15  2  0  0  0  0
  6 23  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  7 61  1  0  0  0  0
  8 10  1  0  0  0  0
  8 35  1  0  0  0  0
  8 36  1  0  0  0  0
  9 11  1  0  0  0  0
  9 37  1  0  0  0  0
  9 38  1  0  0  0  0
 10 39  1  0  0  0  0
 10 40  1  0  0  0  0
 11 41  1  0  0  0  0
 11 42  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 16  1  0  0  0  0
 12 43  1  0  0  0  0
 14 17  1  0  0  0  0
 14 44  1  0  0  0  0
 14 45  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  2  0  0  0  0
 16 20  1  0  0  0  0
 17 46  1  0  0  0  0
 17 47  1  0  0  0  0
 17 48  1  0  0  0  0
 18 21  2  0  0  0  0
 18 49  1  0  0  0  0
 19 24  1  0  0  0  0
 19 50  1  0  0  0  0
 20 25  2  0  0  0  0
 20 51  1  0  0  0  0
 21 22  1  0  0  0  0
 21 52  1  0  0  0  0
 22 23  2  0  0  0  0
 22 27  1  0  0  0  0
 23 53  1  0  0  0  0
 24 26  2  0  0  0  0
 24 54  1  0  0  0  0
 25 26  1  0  0  0  0
 25 55  1  0  0  0  0
 26 56  1  0  0  0  0
 28 29  1  0  0  0  0
 28 57  1  0  0  0  0
 28 58  1  0  0  0  0
 29 30  1  0  0  0  0
 29 59  1  0  0  0  0
 29 60  1  0  0  0  0
 30 62  1  0  0  0  0
 30 63  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 64  1  0  0  0  0
 31 65  1  0  0  0  0
 32 66  1  0  0  0  0
 32 67  1  0  0  0  0
 33 34  1  0  0  0  0
 33 68  1  0  0  0  0
 33 69  1  0  0  0  0
 34 70  1  0  0  0  0
 34 71  1  0  0  0  0
 34 72  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68739742

> <PUBCHEM_CONFORMER_RMSD>
1.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
13
66
108
109
32
106
6
61
24
94
100
90
103
96
27
40
98
133
149
147
124
150
93
48
43
50
84
85
132
62
99
73
127
65
51
57
148
88
72
123
54
59
46
137
105
11
87
146
143
92
129
55
101
42
128
126
91
145
4
131
15
151
38
35
17
49
77
120
113
26
60
112
41
141
7
44
102
107
16
142
70
34
36
33
97
89
86
8
118
144
58
95
82
31
83
138
116
56
52
111
136
117
68
135
21
28
74
115
81
134
45
125
76
71
139
12
19
69
121
80
140
14
122
79
29
3
63
53
119
78
130
75
23
1
25
10
39
64
104
37
2
47
18
110
114
67
9
30
20
22
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
37
1 -0.57
10 0.37
11 0.37
12 0.2
13 0.57
15 0.41
16 -0.14
18 -0.15
19 -0.15
2 -0.56
20 -0.15
21 -0.15
22 0.09
23 0.16
24 -0.15
25 -0.15
26 -0.15
27 0.54
28 0.3
3 -0.57
30 0.28
32 0.28
4 -0.66
49 0.15
5 -0.84
50 0.15
51 0.15
52 0.15
53 0.15
54 0.15
55 0.15
56 0.15
6 -0.62
61 0.37
7 -0.73
8 0.3
9 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
15.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 17 hydrophobe
1 2 acceptor
1 3 acceptor
1 34 hydrophobe
1 7 donor
3 5 6 15 cation
6 16 19 20 24 25 26 rings
6 4 5 8 9 10 11 rings
6 6 15 18 21 22 23 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>
0418E29E0000000D

> <PUBCHEM_MMFF94_ENERGY>
87.3792

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.746

> <PUBCHEM_SHAPE_FINGERPRINT>
10580692 12 18410295804583747713
11135926 11 18408878547323409359
11181472 205 18130238072481163248
11719270 70 16559038185856483900
12082328 90 18272650195203681767
12144603 126 17989208144529471620
12522641 24 18342735230826592584
12717326 120 15122642878067012798
13533116 47 18412258424518191242
13617811 41 16226052171906314574
13914758 101 18131637772263062929
15119646 104 18202282481043020582
15131766 46 17342364526149754984
15145344 5 18339350864884694073
15183329 4 18187079542313082507
15510794 2 18187089481727690595
1577012 14 17846493751505313807
15781502 237 18263361387533754021
19841028 212 18342740664256302618
20105231 36 16588026813964512304
21792934 111 12535632674100249675
21792938 703 17968381273182461427
23559900 14 18186518825922094002
3633792 109 18410014312527219554
4073 2 18264772236485927283
4093350 32 18273215274997125718
4098825 35 18409730625405279433
4339292 15 16271635798839521951
6126387 218 17489585649693947536

> <PUBCHEM_SHAPE_MULTIPOLES>
662.17
30.49
2.55
1.64
16.84
1.36
-0.93
-0.57
0.65
-6.39
0.72
2.79
-0.03
-0.86

> <PUBCHEM_SHAPE_SELFOVERLAP>
1367.611

> <PUBCHEM_SHAPE_VOLUME>
376.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$