4095699
  -OEChem-06191311433D

 59 61  0     1  0  0  0  0  0999 V2000
    8.4256    0.0948    0.3040 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.3249    0.9771   -0.4015 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3221    3.5325    0.1659 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8866    1.7963   -0.4972 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2948    0.3436    0.0030 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1728    2.2960   -0.9987 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0847    1.1034    0.7817 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1603    1.1476   -1.2182 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0369   -0.0845    0.6224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0658    2.8952   -0.3433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4517    2.4007    0.0777 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4433   -0.4422    0.1497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0175   -0.4386    1.4119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0580    1.3960   -0.8993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5563   -1.0136    0.1138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7315   -0.2863   -0.7386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9291   -1.4431    2.1817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8812   -0.0527    2.4152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8386    0.8688    1.1902 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7265    0.1406    0.1552 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3512   -1.8408    0.2955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9625   -2.2987   -0.2458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3088   -0.8313   -1.9472 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8709   -0.6434    0.3005 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957   -2.6248    0.4409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5419   -2.8501   -1.4561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7150   -2.1164   -2.3068 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7556   -2.0262    0.4434 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6059    3.0239   -0.2992 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0283    2.8097   -1.9570 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1516    0.6856    1.1706 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4795    1.7926    1.5405 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1197    1.5775   -1.5282 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8147    0.5036   -2.0373 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5619   -0.8581    0.0052 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2206   -0.5096    1.6171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1702    3.4335   -1.2953 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2908    3.6415    0.3800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4367    1.9844    1.0890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2127    1.8705   -1.8756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3722    0.5467   -0.9997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2712   -1.0016    3.1268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8389   -1.6903    1.6217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3980   -2.3641    2.4504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2286   -0.9134    2.6032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2922    0.2751    3.3772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2523    0.7592    2.0432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6508    0.6995    0.4733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2948    1.2071    2.1284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2362    1.7015    0.8173 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8253    1.2203    0.0574 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3878   -2.3444    0.2852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2011    3.2048    0.4230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6012   -2.9327    0.3570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6923   -0.2855   -2.6548 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4063   -3.7018    0.5491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8587   -3.8500   -1.7381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3939   -2.5435   -3.2524 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6386   -2.6498    0.5569 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
  2 14  1  0  0  0  0
  2 16  1  0  0  0  0
  3 11  1  0  0  0  0
  3 53  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 12  1  0  0  0  0
  6  8  1  0  0  0  0
  6 29  1  0  0  0  0
  6 30  1  0  0  0  0
  7  9  1  0  0  0  0
  7 31  1  0  0  0  0
  7 32  1  0  0  0  0
  8 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 35  1  0  0  0  0
  9 36  1  0  0  0  0
 10 11  1  0  0  0  0
 10 37  1  0  0  0  0
 10 38  1  0  0  0  0
 11 14  1  0  0  0  0
 11 39  1  0  0  0  0
 12 20  2  0  0  0  0
 12 21  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
 13 19  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 15 16  1  0  0  0  0
 15 22  2  0  0  0  0
 16 23  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 45  1  0  0  0  0
 18 46  1  0  0  0  0
 18 47  1  0  0  0  0
 19 48  1  0  0  0  0
 19 49  1  0  0  0  0
 19 50  1  0  0  0  0
 20 24  1  0  0  0  0
 20 51  1  0  0  0  0
 21 25  2  0  0  0  0
 21 52  1  0  0  0  0
 22 26  1  0  0  0  0
 22 54  1  0  0  0  0
 23 27  1  0  0  0  0
 23 55  1  0  0  0  0
 24 28  2  0  0  0  0
 25 28  1  0  0  0  0
 25 56  1  0  0  0  0
 26 27  2  0  0  0  0
 26 57  1  0  0  0  0
 27 58  1  0  0  0  0
 28 59  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4095699

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
34
1 -0.18
10 0.27
11 0.28
12 0.1
13 0.14
14 0.28
15 -0.14
16 0.08
2 -0.36
20 -0.15
21 -0.15
22 -0.15
23 -0.15
24 0.18
25 -0.15
26 -0.15
27 -0.15
28 -0.15
3 -0.68
4 -0.81
5 -0.84
51 0.15
52 0.15
53 0.4
54 0.15
55 0.15
56 0.15
57 0.15
58 0.15
59 0.15
6 0.27
7 0.27
8 0.37
9 0.37

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 2 acceptor
1 3 acceptor
1 3 donor
1 4 cation
1 5 cation
4 13 17 18 19 hydrophobe
6 12 20 21 24 25 28 rings
6 15 16 22 23 26 27 rings
6 4 5 6 7 8 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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>
1

> <PUBCHEM_CONFORMER_ID>
003E7ED300000001

> <PUBCHEM_MMFF94_ENERGY>
102.6629

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.676

> <PUBCHEM_SHAPE_FINGERPRINT>
10305334 12 18336278847372869939
10391435 84 18335968810378245864
10670039 82 13262392284689818355
10928967 22 18340488971083226543
11036077 4 17918276468005757367
117089 54 18189343535903957787
11756154 5 18040720311108624570
12107183 9 18343312453157110185
12422481 6 17774728575514696022
12633257 1 17275106149973660561
12760667 363 18335421266419566385
13103583 49 17775004613210125741
13782708 43 16805318920527488146
13941219 33 18341334401246104235
14279260 333 17968376728114740098
14347329 18 8358259237496145598
14480069 147 18040156201534962819
14844126 61 18341047407258160481
14950920 106 17131542942209028521
15183329 4 18408597081037346914
15320294 125 18130795568427083231
15326921 28 17699858323913305209
15537594 2 18339651125852568181
15728490 51 18412260650002171588
16110190 28 18201720660565530983
17780758 139 17704353277664928011
19246450 95 18270700671188754113
21403212 168 18201447935660873361
21795232 338 18273213084505704808
21796203 349 18195272076376720433
229767 44 18060418036250933919
23424784 1240 18198348356089383166
23522609 53 18126030318997083208
2748736 6 9583516504183126030
312425 54 17917987291419397394
312425 83 13119098354775232915
314194 84 18408323311146919612
3737641 26 18341051800788216534
4169191 19 10087645909960051104
445580 182 17489595549894277531
46194498 28 16009605709780308380
484985 159 18341884187515127999
4938544 92 17560805385896955881
5104073 3 17631732797776594793
513202 73 18187369831401753461
54039377 194 18261401052478791486
6431902 208 18334292059177117102
7970288 3 18337949116445208751
9953998 17 17775564230416826520
999808 66 18113623378032775931

> <PUBCHEM_SHAPE_MULTIPOLES>
556.4
20.32
3.33
1.76
26.39
0.88
0.11
-13.15
5.69
-1.33
-0.86
-3.82
-0.73
-1.97

> <PUBCHEM_SHAPE_SELFOVERLAP>
1155.583

> <PUBCHEM_SHAPE_VOLUME>
319.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$