57400247
  -OEChem-04192410303D

 55 57  0     0  0  0  0  0  0999 V2000
   -2.0850    2.4405   -0.6166 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8042    2.2380   -0.7968 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8117    0.6570    0.6906 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6986    1.2915   -0.4213 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0814    0.4338    0.0298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6996    1.6743    1.1723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1392    0.0018    1.0502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8747   -0.4908   -1.1742 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0386    0.3327    1.1317 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2063    2.8428    0.7718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1814   -1.4963    1.3475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1478   -1.1163   -1.7378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0758   -2.2656    0.3763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5231   -2.4207   -1.0364 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8450    0.1289   -0.1522 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9862    2.5644   -0.5115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9245    1.6450    0.3054 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0870    1.2646   -0.5710 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7696   -0.0296   -0.4559 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2261   -0.4696    0.7866 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9624   -0.8195   -1.5895 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8753   -1.6993    0.8957 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6119   -2.0491   -1.4804 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0682   -2.4892   -0.2378 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3646   -2.1695    2.2237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4070    1.4086   -0.3581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0503    1.8513    2.1982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9662    0.5398    1.9920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1280    0.3288    0.7036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3970    0.0976   -1.9695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1518   -1.2810   -0.9307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6222   -0.5275    1.2759 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7426    0.3161    1.9752 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9276    3.0077    1.5834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3615    3.7750    0.6679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6065   -1.6252    2.3511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1745   -1.9276    1.3799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9626   -1.3565   -2.7926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9817   -0.4056   -1.7237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0630   -1.7890    0.3291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2443   -3.2701    0.7846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6542   -3.0902   -1.0144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2833   -2.9310   -1.6412 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4238   -0.7937   -0.0745 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1726    0.0155   -1.0107 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3264    2.5088   -1.3837 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6872    3.3853   -0.6946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5854    0.0563    1.4769 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0760    0.1481    1.6692 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6105   -0.4863   -2.5624 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7624   -2.6638   -2.3630 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5743   -3.4483   -0.1664 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3749   -3.2634    2.2777 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7144   -1.8154    3.0310 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3795   -1.8006    2.4022 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  2  0  0  0  0
  2 18  2  0  0  0  0
  3  5  1  0  0  0  0
  3 17  1  0  0  0  0
  3 48  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  4 18  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 26  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 17  1  0  0  0  0
  6 27  1  0  0  0  0
  7 11  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8 12  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 15  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 16  1  0  0  0  0
 10 34  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 14  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
 15 44  1  0  0  0  0
 15 45  1  0  0  0  0
 16 46  1  0  0  0  0
 16 47  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  2  0  0  0  0
 20 49  1  0  0  0  0
 21 23  1  0  0  0  0
 21 50  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 23 24  2  0  0  0  0
 23 51  1  0  0  0  0
 24 52  1  0  0  0  0
 25 53  1  0  0  0  0
 25 54  1  0  0  0  0
 25 55  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
57400247

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.57
15 0.3
16 0.3
17 0.57
18 0.54
19 0.09
2 -0.57
20 -0.15
21 -0.15
22 -0.14
23 -0.15
24 -0.15
25 0.14
3 -0.73
4 -0.66
48 0.37
49 0.15
5 0.3
50 0.15
51 0.15
52 0.15
6 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 acceptor
1 3 donor
6 19 20 21 22 23 24 rings
6 4 6 9 10 15 16 rings
7 5 7 8 11 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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>
2

> <PUBCHEM_CONFORMER_ID>
036BDBB700000001

> <PUBCHEM_MMFF94_ENERGY>
56.9722

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.447

> <PUBCHEM_SHAPE_FINGERPRINT>
10074138 170 16914833422707559665
10378564 45 12324239430714974818
10622 236 17824534176395302018
10670039 82 12179839472779342574
11069576 57 17241609404239050786
11089746 13 12035733145531721910
11796584 16 18339920390163675760
12107183 9 18059032622400062049
12390115 104 9150877417046897641
12422481 6 17274829008492176399
12596602 18 12751241424055324487
13583140 156 15983123753699312848
13782708 43 17968097577433124731
13955234 65 17840587325381431849
1420 369 18272092681834779678
14251740 57 18130794451651072990
14251751 18 18272927202549260690
14251764 30 18408608093333039071
14347332 77 18260828164044659873
14528608 73 11314308369016857191
14848178 5 18271801306963798103
14848178 96 8142087545908376582
14950920 106 15984823671247349258
14951699 99 12463288154334204035
15728490 51 18410288126189901538
17349148 13 18262246521112194338
17492 89 18341336583205561238
17857418 61 18410008823305924107
19377110 9 17775566476637373016
193927 3 18412268306895073796
1979834 28 16773529814538534303
19958102 18 17313103081491503691
20028762 73 18343022172854312622
20567600 234 11383834866287263259
20567600 9 10953727877241912362
20626108 58 18410289173597445080
20645477 70 18261121793937106288
21033648 29 13470423132351078835
21315763 87 17703785933564960722
21315764 119 16950833714133944367
21585480 29 17058905905849906566
21968339 14 16081665464898975742
22061861 79 17748825232990022527
22393880 68 17822279172498693829
22950370 63 18272097127643097041
2838139 119 11602814726966374287
3004659 81 18411144636223879676
312425 54 17131556042018004523
314194 84 18270686479735787025
34797466 226 16588870225788803109
439807 62 18260266382818604995
44062 13 18263363599198785957
46194498 28 14997722929602601292
463206 1 18411140251083941003
5104073 3 18273218599243784793
513202 73 18336271211031422809
59682541 52 16081633518373525883
6034566 193 10303802220504756011
76465 3 18411415103015190208
7970288 3 18412826858765762375
960060 61 16660657219691402226

> <PUBCHEM_SHAPE_MULTIPOLES>
492.79
15.77
3.32
1.65
7.65
0.59
-0.17
-15.63
-0.3
-0.77
0.04
-0.58
-0.81
-1.32

> <PUBCHEM_SHAPE_SELFOVERLAP>
1024.096

> <PUBCHEM_SHAPE_VOLUME>
276.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$