53384011
  -OEChem-04232408143D

 65 68  0     1  0  0  0  0  0999 V2000
    3.3533    6.3523    0.4172 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5940    0.0373    0.2795 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1791    0.0187    1.3215 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1141   -0.2858   -0.2646 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6103    0.6434    0.0032 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8409   -0.5151   -0.1860 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5523   -0.8035   -0.8161 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0800   -1.1239    0.3546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8101    1.1362   -0.0636 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3064   -0.7783   -0.1998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4232    1.4817   -0.6166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4355   -0.6143    0.2670 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9322    0.9724   -0.5264 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5206   -0.1705   -0.7094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2688    0.4561    0.8305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8314   -0.5792   -1.2696 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3136    2.4162   -0.2732 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9396    0.0235    0.1152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6531    0.0824    1.3529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2029   -0.9274   -0.6981 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8364    3.0753    0.8599 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1420    3.0868   -1.1729 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5572   -1.7777   -0.4577 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1877    4.4049    1.0931 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4932    4.4164   -0.9397 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0160    5.0755    0.1932 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9533   -3.1114   -0.1249 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5807   -3.4003    1.1879 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7652   -4.0615   -1.1284 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0199   -4.6395    1.4971 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2044   -5.3007   -0.8194 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8317   -5.5898    0.4934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0832   -1.0058    1.4468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2790   -2.1810    0.1389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5365    1.7686   -0.5845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8537    1.4015    1.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3533   -1.0439   -1.2649 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0097   -1.4271    0.3325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2787    2.5512   -0.4414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4276    1.3426   -1.7072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5278   -1.7033    0.3828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5650   -0.1869    1.2681 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9226    0.8174   -1.6150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3466   -0.7046   -1.6540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4678    0.8983   -0.9465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3068    1.4660    0.4013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5808    0.4771    1.6811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5505   -1.3463   -2.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8860    0.3853   -1.7912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6428   -0.8838    1.8722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9989    0.8377    2.0659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2120   -1.9281   -0.2490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9528   -0.9157   -1.4955 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2128    2.5766    1.5968 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5219    2.5840   -2.0583 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2826   -0.7488   -1.7936 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1446   -1.4028    0.3888 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2452   -1.8681   -1.3060 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8215    4.9167    1.9782 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1385    4.9387   -1.6398 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7237   -2.6711    1.9805 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0496   -3.8477   -2.1553 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7300   -4.8647    2.5193 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0574   -6.0404   -1.6009 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3950   -6.5546    0.7340 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 26  1  0  0  0  0
  2 19  1  0  0  0  0
  2 20  1  0  0  0  0
  3 18  2  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 12  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 18  1  0  0  0  0
  7 23  1  0  0  0  0
  7 56  1  0  0  0  0
  8 10  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 35  1  0  0  0  0
  9 36  1  0  0  0  0
 10 37  1  0  0  0  0
 10 38  1  0  0  0  0
 11 39  1  0  0  0  0
 11 40  1  0  0  0  0
 12 14  1  0  0  0  0
 12 41  1  0  0  0  0
 12 42  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
 13 43  1  0  0  0  0
 14 44  1  0  0  0  0
 14 45  1  0  0  0  0
 15 19  1  0  0  0  0
 15 46  1  0  0  0  0
 15 47  1  0  0  0  0
 16 20  1  0  0  0  0
 16 48  1  0  0  0  0
 16 49  1  0  0  0  0
 17 21  2  0  0  0  0
 17 22  1  0  0  0  0
 19 50  1  0  0  0  0
 19 51  1  0  0  0  0
 20 52  1  0  0  0  0
 20 53  1  0  0  0  0
 21 24  1  0  0  0  0
 21 54  1  0  0  0  0
 22 25  2  0  0  0  0
 22 55  1  0  0  0  0
 23 27  1  0  0  0  0
 23 57  1  0  0  0  0
 23 58  1  0  0  0  0
 24 26  2  0  0  0  0
 24 59  1  0  0  0  0
 25 26  1  0  0  0  0
 25 60  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 61  1  0  0  0  0
 29 31  2  0  0  0  0
 29 62  1  0  0  0  0
 30 32  2  0  0  0  0
 30 63  1  0  0  0  0
 31 32  1  0  0  0  0
 31 64  1  0  0  0  0
 32 65  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53384011

> <PUBCHEM_CONFORMER_RMSD>
1.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
42
1 -0.19
10 0.27
11 0.27
12 0.27
13 0.47
14 0.27
15 0.27
16 0.27
17 -0.14
18 0.57
19 0.28
2 -0.56
20 0.28
21 -0.15
22 -0.15
23 0.44
24 -0.15
25 -0.15
26 0.19
27 -0.14
28 -0.15
29 -0.15
3 -0.57
30 -0.15
31 -0.15
32 -0.15
4 -0.81
5 -0.81
54 0.15
55 0.15
56 0.37
59 0.15
6 -0.81
60 0.15
61 0.15
62 0.15
63 0.15
64 0.15
65 0.15
7 -0.73
8 0.27
9 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 2 acceptor
1 3 acceptor
1 4 cation
1 5 cation
1 6 cation
1 7 donor
6 17 21 22 24 25 26 rings
6 2 6 15 16 19 20 rings
6 27 28 29 30 31 32 rings
6 4 5 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <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>
032E934B00000001

> <PUBCHEM_MMFF94_ENERGY>
71.0813

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.749

> <PUBCHEM_SHAPE_FINGERPRINT>
10319688 140 18409168813860713348
10411042 1 18194684761506663502
10554248 39 18340472427696909981
10675989 125 18339363070933530465
10721379 63 18341622533232622468
11607047 191 17414694765175526000
12107183 9 18055364544024687073
12166972 35 18272370828707676161
12522641 24 18335707122611228123
13008946 170 18201143460269798569
13533116 47 18411139147619892729
1361 2 18338516335612505219
13692114 37 17907288103147509418
13757389 114 17252316800251599932
13782708 43 17968659316353448351
13785724 45 18126010368752180407
13835254 42 18051128099847320090
13955234 65 18410292544576982312
14150023 79 18338517555577480236
15400415 2 18050285074723306573
15467298 65 18128522942618732511
15484559 13 18340780342423547726
17899979 129 18266184001005677844
19311894 1 17761209917122150073
19427546 62 18121498222551119996
21344244 78 18270387309609972592
22033318 11 17841741542265639881
22223350 30 17982442699007872408
22311459 1 18410573994042170062
23523788 1 17905856247120318538
23559900 14 18410853295723386994
23845131 108 17978507869151206456
249057 25 17918001560176493625
255183 451 18200039417562223870
4073 2 18192433202643312675
44280117 145 17546734747520721830
57527306 92 15410600546124820474
6086070 43 18192142703813939933
6695519 79 17835264589411481595
6697151 62 18120349005382800951
70251023 43 18336547127392525105
86090 222 17604155835251257883
9831232 110 18409162187238099567
9896288 288 17113809151979717072
9962374 69 18338786897266499695

> <PUBCHEM_SHAPE_MULTIPOLES>
619.61
17.31
8.77
1.21
59.05
2.92
-0.13
-8.6
0.26
-23.15
-1.02
-0.05
-0.29
-0.67

> <PUBCHEM_SHAPE_SELFOVERLAP>
1303.764

> <PUBCHEM_SHAPE_VOLUME>
348.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$