28693
  -OEChem-04262409513D

 59 63  0     1  0  0  0  0  0999 V2000
    4.0241    0.7490   -0.2138 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2836    2.7281    0.6861 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3743    2.9890    0.4312 N   0  0  1  0  0  0  0  0  0  0  0  0
   -5.8362   -1.9330    0.2022 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1428    1.6807   -1.0440 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8828    0.5340    0.1783 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9709    1.6873    0.0416 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6470    0.8714   -0.6667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1096    2.2584   -0.3073 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2861    1.3647    0.8505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2153    3.3137   -0.4193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4803   -0.8245   -0.1492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8522   -0.9827    0.0840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7641   -0.0144    0.5484 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0768    2.6223   -1.1996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5206   -2.1734   -0.1298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3330    4.0963    0.3704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7964   -1.9654   -0.5894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9936   -0.6265    0.6179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8534   -3.3077   -0.5897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4734   -3.1757   -0.8110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9093   -2.9012    0.1328 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1636    1.8058   -0.1138 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1300    0.7559    0.6960 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9699   -0.4640    0.4552 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6958   -1.6367    1.1501 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0145   -0.4108   -0.4611 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4764   -2.7707    0.9261 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7951   -1.5450   -0.6850 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5259   -2.7250    0.0086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5734    0.4866    1.2332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2629    1.7380   -1.0200 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1323    0.1207   -0.4930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9003    0.8273   -1.7345 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2355    2.2304    0.7365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0801    2.0733    0.5898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0922    1.4492    1.9269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7939    4.2776   -0.1051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5264    3.4259   -1.4670 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4479    3.6227   -0.9495 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7899    2.6239   -2.2570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8397    5.0502    0.5917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1119    3.9903    1.1317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8064    4.1780   -0.6145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7247   -1.9366   -0.7646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9612   -0.2500    0.9217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3631   -4.2487   -0.7616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9107   -4.0394   -1.1591 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1578    0.8679   -1.6528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8454   -2.4357    0.4514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9981   -3.2430   -0.9015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6644   -3.7343    0.7965 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7593    0.7633    1.7287 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7276    1.6636    0.5451 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8793   -1.6841    1.8654 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2315    0.5024   -1.0084 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2665   -3.6897    1.4656 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6120   -1.5097   -1.3998 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1334   -3.6081   -0.1660 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  1 24  1  0  0  0  0
  2 23  2  0  0  0  0
  3  7  1  0  0  0  0
  3 11  1  0  0  0  0
  3 17  1  0  0  0  0
  4 16  1  0  0  0  0
  4 19  1  0  0  0  0
  4 22  1  0  0  0  0
  5 15  1  0  0  0  0
  5 23  1  0  0  0  0
  5 49  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  6 31  1  0  0  0  0
  7 10  1  0  0  0  0
  7 32  1  0  0  0  0
  8  9  1  0  0  0  0
  8 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 11  1  0  0  0  0
  9 15  1  0  0  0  0
  9 35  1  0  0  0  0
 10 14  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 11 38  1  0  0  0  0
 11 39  1  0  0  0  0
 12 13  2  0  0  0  0
 12 18  1  0  0  0  0
 13 14  1  0  0  0  0
 13 16  1  0  0  0  0
 14 19  2  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 20  2  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 18 21  2  0  0  0  0
 18 45  1  0  0  0  0
 19 46  1  0  0  0  0
 20 21  1  0  0  0  0
 20 47  1  0  0  0  0
 21 48  1  0  0  0  0
 22 50  1  0  0  0  0
 22 51  1  0  0  0  0
 22 52  1  0  0  0  0
 24 25  1  0  0  0  0
 24 53  1  0  0  0  0
 24 54  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 55  1  0  0  0  0
 27 29  2  0  0  0  0
 27 56  1  0  0  0  0
 28 30  2  0  0  0  0
 28 57  1  0  0  0  0
 29 30  1  0  0  0  0
 29 58  1  0  0  0  0
 30 59  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
28693

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
37
1 -0.43
10 0.18
11 0.27
12 -0.14
14 -0.18
15 0.3
16 -0.15
17 0.27
18 -0.15
19 -0.3
2 -0.57
20 -0.15
21 -0.15
22 0.26
23 0.78
24 0.42
25 -0.14
26 -0.15
27 -0.15
28 -0.15
29 -0.15
3 -0.81
30 -0.15
4 0.05
45 0.15
46 0.15
47 0.15
48 0.15
49 0.37
5 -0.73
55 0.15
56 0.15
57 0.15
58 0.15
59 0.15
6 0.14
7 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 2 acceptor
1 3 cation
1 4 cation
1 5 donor
5 4 13 14 16 19 rings
6 12 13 16 18 20 21 rings
6 25 26 27 28 29 30 rings
6 3 6 7 8 9 11 rings
6 6 7 10 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0000701500000001

> <PUBCHEM_MMFF94_ENERGY>
68.0843

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.909

> <PUBCHEM_SHAPE_FINGERPRINT>
10050765 1 18410575093934651868
10319926 262 18272644619967191344
10622 236 18334573572876904196
10939801 23 18341050839495634092
11524674 6 17274816931023060558
117089 54 17972048186456147979
11756154 67 18409731729855258084
11991303 11 16373794528029459396
12107183 9 18411990139328641545
12422481 6 17775566455574071566
13008946 267 17044578938633518561
13008946 335 17697051240821181281
13165053 103 18272921710209717295
13533116 47 18336546148319264456
1361 87 17313678155794074058
13690498 29 18041277665431730956
13692115 46 17608093066078297612
13782708 43 18130782361270518920
13911987 19 14851605470802547512
14347332 77 18334855017773162156
14420673 8 18411421700158725474
14866123 147 18411420579509754561
14950920 106 17989488524205769664
15001296 14 18042957860658457002
15042514 8 18411136935353552501
15230672 131 18050003290941382842
15361156 5 17822868476725261100
15728490 51 18410572925407865716
15728490 83 18119254115040388195
16120349 21 18341057332573763857
16728300 4 18339922727301384863
19053607 189 9294990359947166734
208703 8 18334852852751040107
20982279 24 17822308919917655259
21033648 29 15482410697963746657
229767 44 18343581854374233294
23522609 53 17972914426348167324
3504750 166 18343582971666512559
397830 11 18201143418032178400
44880168 125 17560514020222739326
474113 269 18341885351588921991
484985 159 18335130952279010709
5104073 3 18131349709408297048
513202 73 18334580131329076761
559249 180 18408041810479545877
563151 74 15195292997261047876
56633871 153 18411417336339765622
6201320 77 17026584769957565211
6712543 237 16559037111788073671
7970288 3 18264486363578918674
8863177 126 18413385433043833664
9896288 288 18198910210446102009

> <PUBCHEM_SHAPE_MULTIPOLES>
590.7
20.9
5.04
0.95
35.24
1.3
-0.01
-20.07
3.23
-3.73
-0.36
0.49
0
-1.35

> <PUBCHEM_SHAPE_SELFOVERLAP>
1287.155

> <PUBCHEM_SHAPE_VOLUME>
320.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$