59729291
  -OEChem-05092403433D

 53 57  0     0  0  0  0  0  0999 V2000
    0.1841    4.1083    0.6683 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2274   -0.3278    2.1305 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0809    3.5015   -2.2434 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6573    2.3755    0.0784 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2895    0.2431    0.9539 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2176    0.6909   -1.6294 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3043    1.1515    1.2922 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0206   -0.4799    1.8544 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6405   -3.4643    0.1639 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5809    2.5837    1.1946 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0568    1.3336   -0.8769 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8724    1.2688    1.9117 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3451    0.0221   -0.1511 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5395    3.1857   -0.0532 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4673   -0.4725    1.1745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3403    2.9026   -1.2105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4533    1.9383   -1.0871 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8550   -1.4838    0.1840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8409    1.1849    0.0476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9422    0.4149   -0.3147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3208    1.6132   -2.1073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5367   -0.4285    0.6073 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6615   -1.1285   -0.8971 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4177   -2.8007    0.3249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6747   -1.2529    0.3106 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0309   -2.0903   -1.8375 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7871   -3.7626   -0.6154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9505    0.3029    2.1173 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5936   -3.4073   -1.6966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8780   -0.6920   -0.1028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6082   -2.6319    0.4272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9627   -1.5157   -0.3829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7938   -2.8829   -0.2354 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1763    3.3165    1.9000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5031    3.0002    0.7720 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9634    1.6963   -1.3762 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3025    1.1696   -1.6487 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9688    0.8957    2.4086 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6366    1.4215    2.6801 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7140   -0.7179   -0.8638 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4254   -0.3779    0.2926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3844    1.9520   -3.1322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9648    0.2780   -2.1705 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0070   -0.1049   -1.0166 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7887   -3.0882    1.1634 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6587   -1.8137   -2.6795 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4465   -4.7881   -0.5059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5591    0.2389    3.1267 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8811   -4.1562   -2.4288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9933    0.3842   -0.2060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6980   -3.1342    0.7425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9107   -1.1006   -0.7051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6093   -3.5685   -0.4411 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2 15  2  0  0  0  0
  3 16  2  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 14  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 15  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  6 43  1  0  0  0  0
  7 19  1  0  0  0  0
  7 28  2  0  0  0  0
  8 22  2  0  0  0  0
  8 28  1  0  0  0  0
  9 31  1  0  0  0  0
  9 33  2  0  0  0  0
 10 12  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 38  1  0  0  0  0
 12 39  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 14 16  1  0  0  0  0
 15 18  1  0  0  0  0
 16 17  1  0  0  0  0
 17 19  1  0  0  0  0
 17 21  2  0  0  0  0
 18 23  2  0  0  0  0
 18 24  1  0  0  0  0
 19 20  2  0  0  0  0
 20 22  1  0  0  0  0
 21 42  1  0  0  0  0
 22 25  1  0  0  0  0
 23 26  1  0  0  0  0
 23 44  1  0  0  0  0
 24 27  2  0  0  0  0
 24 45  1  0  0  0  0
 25 30  1  0  0  0  0
 25 31  2  0  0  0  0
 26 29  2  0  0  0  0
 26 46  1  0  0  0  0
 27 29  1  0  0  0  0
 27 47  1  0  0  0  0
 28 48  1  0  0  0  0
 29 49  1  0  0  0  0
 30 32  2  0  0  0  0
 30 50  1  0  0  0  0
 31 51  1  0  0  0  0
 32 33  1  0  0  0  0
 32 52  1  0  0  0  0
 33 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
59729291

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
44
1 -0.57
10 0.3
11 0.3
12 0.3
13 0.3
14 0.63
15 0.54
16 0.66
17 -0.09
18 0.09
19 0.26
2 -0.57
20 -0.15
21 -0.3
22 0.31
23 -0.15
24 -0.15
26 -0.15
27 -0.15
28 0.47
29 -0.15
3 -0.57
30 -0.15
31 0.16
32 -0.15
33 0.16
4 -0.66
42 0.15
43 0.27
44 0.15
45 0.15
46 0.15
47 0.15
48 0.15
49 0.15
5 -0.66
50 0.15
51 0.15
52 0.15
53 0.15
6 0.03
7 -0.57
8 -0.62
9 -0.62

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
13
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 6 cation
1 6 donor
1 8 acceptor
1 9 acceptor
3 7 8 28 cation
5 6 17 19 20 21 rings
6 18 23 24 26 27 29 rings
6 4 5 10 11 12 13 rings
6 7 8 19 20 22 28 rings
6 9 25 30 31 32 33 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <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>
5

> <PUBCHEM_CONFORMER_ID>
038F658B00000002

> <PUBCHEM_MMFF94_ENERGY>
81.1721

> <PUBCHEM_FEATURE_SELFOVERLAP>
66.091

> <PUBCHEM_SHAPE_FINGERPRINT>
10904742 38 8069444986400575726
10928967 22 18261960631004510810
10981352 41 18272643571499558750
117089 54 18340779173354601598
11828422 8 12180700524313277196
12107183 9 18270132227750946009
12342043 65 17987799597473638350
12422481 6 14620802561141327722
12623949 98 18272374187414448822
131258 38 17344893338299363350
13383661 66 18412548691098492714
13533116 47 18131069389191583355
1361 87 17982454789767656286
13631057 29 18262524685286194278
13782708 43 18341609313397196903
14068700 675 18040994025358817236
14251740 57 18341049713254178002
14251764 30 18342183220001899502
14556957 393 15285347384732600487
14739800 52 10087102733988613799
14950920 106 17131833127748946994
15320291 9 17688314898883016834
15475509 35 17771904111222694835
15475509 8 17967245395997511173
15510800 12 18340191995928142754
15530120 55 17534370872056342038
20775438 99 17611456824261382075
20775530 9 18342165674691425174
22849339 104 17899969444056925892
23559900 14 16951126317328538509
3886686 26 16983243897952583739
4017518 198 17469901338157913436
404807 14 18268153067791813891
437795 70 18113901542011493211
437815 12 18409449180883522013
4394409 98 16026753259605210550
474113 269 17632569484230857063
484985 159 18123475972980503849
5309563 4 18412545379556920102
56633871 153 18202558501643504255
57816373 69 18060419144536690263
613672 6 18268122332741800348
6201320 221 17700394057165588567
7288768 16 10952044542119747829
7970288 3 18413112753279437030
86090 222 18411131450954609810
9555976 147 17346333609176246339
9831232 110 18408317804972875215
9849439 229 10663814195832307874
9980921 177 17987816150604203769

> <PUBCHEM_SHAPE_MULTIPOLES>
631.63
16.52
4.95
1.93
5.13
0.04
0
-23.39
1.64
-1.52
1.49
-1.23
0.77
2.79

> <PUBCHEM_SHAPE_SELFOVERLAP>
1402.246

> <PUBCHEM_SHAPE_VOLUME>
331

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$