67132797
  -OEChem-05052419223D

 75 79  0     1  0  0  0  0  0999 V2000
   -2.4932   -3.5097    0.2577 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5836    0.9649   -1.4189 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4055    1.4926   -0.6523 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8864   -1.2402    0.3504 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1037    0.6460    0.8317 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0696    1.1959   -2.0629 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9521    2.8574   -0.4776 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1702    2.2652   -2.7079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0447    3.9520   -1.0649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7138    3.6782   -2.5278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2757    1.1890    0.2300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3444    0.9578   -2.8852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3100    3.1864    0.9773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8697   -0.2751    0.1596 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3868   -0.6419   -0.1905 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7075   -2.0595   -0.4346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6621   -2.6152    0.0981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3039   -3.0174   -0.3298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1925   -0.9012    0.8662 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4155    0.4086   -0.3404 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9976   -2.4999   -0.7782 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1595    1.6276    0.9384 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0415   -4.3738   -0.5848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3115   -0.2760    2.1073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3345   -1.1991    0.1229 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2610   -3.8492   -1.0300 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2399   -4.7857   -0.9384 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1947    2.2598    2.3404 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4960    1.0194    0.5642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5726    0.0513    2.6052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5958   -0.8716    0.6206 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8583    2.8743    2.7380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7148   -0.2464    1.8618 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4548    1.7916   -0.0914 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7671   -0.3130    0.8754 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6851    1.2314   -0.4359 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9972   -0.8732    0.5308 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9562   -0.1010   -0.1248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5346    0.2438   -2.1474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9064    2.8962   -1.0184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1717    2.2358   -2.2709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0432    2.0574   -3.7771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5399    4.9278   -0.9891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1149    4.0301   -0.4878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9797    4.4085   -2.8863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6142    3.8118   -3.1389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4476    1.8671    0.0072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5038    1.4010    1.2774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0848    0.6361   -3.9002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9583    0.1680   -2.4431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9650    1.8536   -2.9785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8366    4.1473    1.0204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9873    2.4419    1.3962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4311    3.2818    1.6218 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8198   -1.7964   -0.8781 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8952    0.0802    1.6504 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9302    2.4173    0.2101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8219   -5.1262   -0.5066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4372   -0.0643    2.7172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2602   -1.6815   -0.8481 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -4.1629   -1.3022 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9695    3.0356    2.3772 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4687    1.5065    3.0903 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4413   -5.8344   -1.1346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6658    0.5323    3.5745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4849   -1.1022    0.0412 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0750    2.1155    2.8298 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9499    3.3746    3.7074 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5346    3.6179    2.0027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6968    0.0079    2.2498 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2564    2.8312   -0.3378 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0488   -0.9343    1.4026 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4321    1.8328   -0.9458 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2100   -1.9096    0.7765 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9143   -0.5370   -0.3921 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  2  0  0  0  0
  2 20  2  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3 11  1  0  0  0  0
  4 14  1  0  0  0  0
  4 17  1  0  0  0  0
  4 19  1  0  0  0  0
  5 20  1  0  0  0  0
  5 22  1  0  0  0  0
  5 56  1  0  0  0  0
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  6 39  1  0  0  0  0
  7  9  1  0  0  0  0
  7 13  1  0  0  0  0
  7 40  1  0  0  0  0
  8 10  1  0  0  0  0
  8 41  1  0  0  0  0
  8 42  1  0  0  0  0
  9 10  1  0  0  0  0
  9 43  1  0  0  0  0
  9 44  1  0  0  0  0
 10 45  1  0  0  0  0
 10 46  1  0  0  0  0
 11 14  1  0  0  0  0
 11 47  1  0  0  0  0
 11 48  1  0  0  0  0
 12 49  1  0  0  0  0
 12 50  1  0  0  0  0
 12 51  1  0  0  0  0
 13 52  1  0  0  0  0
 13 53  1  0  0  0  0
 13 54  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 20  1  0  0  0  0
 16 18  1  0  0  0  0
 16 21  2  0  0  0  0
 17 18  1  0  0  0  0
 18 23  2  0  0  0  0
 19 24  2  0  0  0  0
 19 25  1  0  0  0  0
 21 26  1  0  0  0  0
 21 55  1  0  0  0  0
 22 28  1  0  0  0  0
 22 29  1  0  0  0  0
 22 57  1  0  0  0  0
 23 27  1  0  0  0  0
 23 58  1  0  0  0  0
 24 30  1  0  0  0  0
 24 59  1  0  0  0  0
 25 31  2  0  0  0  0
 25 60  1  0  0  0  0
 26 27  2  0  0  0  0
 26 61  1  0  0  0  0
 27 64  1  0  0  0  0
 28 32  1  0  0  0  0
 28 62  1  0  0  0  0
 28 63  1  0  0  0  0
 29 34  2  0  0  0  0
 29 35  1  0  0  0  0
 30 33  2  0  0  0  0
 30 65  1  0  0  0  0
 31 33  1  0  0  0  0
 31 66  1  0  0  0  0
 32 67  1  0  0  0  0
 32 68  1  0  0  0  0
 32 69  1  0  0  0  0
 33 70  1  0  0  0  0
 34 36  1  0  0  0  0
 34 71  1  0  0  0  0
 35 37  2  0  0  0  0
 35 72  1  0  0  0  0
 36 38  2  0  0  0  0
 36 73  1  0  0  0  0
 37 38  1  0  0  0  0
 37 74  1  0  0  0  0
 38 75  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
67132797

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
46
1 -0.57
11 0.41
14 -0.03
15 -0.01
16 0.03
17 0.54
18 0.09
19 0.12
2 -0.57
20 0.62
21 -0.15
22 0.44
23 -0.15
24 -0.15
25 -0.15
26 -0.15
27 -0.15
29 -0.14
3 -0.81
30 -0.15
31 -0.15
33 -0.15
34 -0.15
35 -0.15
36 -0.15
37 -0.15
38 -0.15
4 -0.29
5 -0.73
55 0.15
56 0.37
58 0.15
59 0.15
6 0.27
60 0.15
61 0.15
64 0.15
65 0.15
66 0.15
7 0.27
70 0.15
71 0.15
72 0.15
73 0.15
74 0.15
75 0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 2 acceptor
1 3 cation
1 32 hydrophobe
1 5 donor
6 16 18 21 23 26 27 rings
6 19 24 25 30 31 33 rings
6 29 34 35 36 37 38 rings
6 3 6 7 8 9 10 rings
6 4 14 15 16 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
38

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
2

> <PUBCHEM_CONFORMER_ID>
04005D7D00000001

> <PUBCHEM_MMFF94_ENERGY>
123.2544

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.77

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 18271255996493809200
11578080 2 18196098737807471137
12107698 1 17458627847805902476
12422481 6 18261116300283694019
12788726 201 16950550100084386529
13140716 1 18120382213690177067
14117953 113 18335703875415142039
14400156 96 18124064311445897113
14840074 17 18260833751654908010
15439362 3 17688865342123351748
15775530 1 18119805812015423983
18393751 57 18336558186901891299
19315958 150 18194975046110469865
21033648 144 18056746853410184208
21033648 29 18270100401579364144
22182313 1 18188492363489831295
25019877 29 17916599755248760775
3298306 158 18270952450281680806
3380486 145 18261395585539227335
350125 39 18411984671713311184
392239 28 18202012040254103073
469060 322 18337381755955338037
5080951 261 17844786252918545958
513202 73 17967808315258381938
5171179 24 18050295773581890359
5265222 85 18337964484502422980
552612 73 18121232990671302397
56638632 10 18060693992383761144
581034 39 18338252534187879404
59755656 215 18412546496295948342
59755656 520 17775570861524681806
6691757 9 17986926662899015522
7399639 24 18336274444266603711
9981440 41 17979592889401103001

> <PUBCHEM_SHAPE_MULTIPOLES>
755.34
12.3
5.47
2.4
14.21
3.58
0.19
-3.35
-4.55
-0.66
2.11
-2.36
-2.27
2.85

> <PUBCHEM_SHAPE_SELFOVERLAP>
1633.711

> <PUBCHEM_SHAPE_VOLUME>
412.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$