57715331
  -OEChem-04262410513D

 60 63  0     0  0  0  0  0  0999 V2000
   -8.7368    0.7484    0.6985 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -6.1446    2.0633    0.1644 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7631   -3.3514   -0.8605 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1091   -1.6209   -2.0029 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5918   -1.7894    0.0965 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7614    0.8570    0.5894 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9758    1.0553    1.1565 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7909    1.0871   -0.2844 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6335   -0.5338    1.4918 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6416    1.0993   -1.7379 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5727    1.6704    0.3346 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3534    2.1825    0.4902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9078    2.0452    1.6627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5964    0.9234   -0.5804 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3638    2.8656    1.4375 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6848    1.7280   -0.8103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6834    0.9251   -0.5339 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1877    0.5141    0.7696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9159    0.0930   -0.2987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8742   -1.2958   -0.4216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1092    0.7271    0.0472 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9663    0.5289   -0.6299 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8104   -1.0671    1.1198 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5362   -0.5548    0.0321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0259   -2.0505   -0.1982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6086   -1.9980   -0.7899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2608   -0.0278    0.2704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2192   -1.4166    0.1477 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3490   -2.1519    1.8075 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7657   -1.1205   -0.3477 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5710   -2.7200    1.4359 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2805   -2.2041    0.3571 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5805    2.1808   -1.5390 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3897    0.6080   -3.0742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8638    2.6134   -0.1493 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1237    2.9276    0.2512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6687    1.1411    2.2369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6004    2.6320    2.2794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0469    0.7157   -1.5572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3380   -0.0491   -0.1412 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0812    3.8378    1.0133 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8389    3.0703    2.4047 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3695    1.1393   -1.4311 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4285    2.6198   -1.3974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2371    1.2045    1.4226 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4983    0.6011    1.9260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2204    0.6111   -1.4743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9819    1.9682   -0.7032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0175   -3.1333   -0.2877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1086   -2.0176    0.3188 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8135   -2.5745    2.6556 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3442   -0.7379   -1.1840 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9658   -3.5657    1.9917 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2300   -2.6435    0.0674 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2287    2.3218   -2.4103 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2309    1.9896   -0.6785 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0434    3.1183   -1.3612 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8595    1.2389   -3.8363 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3143    0.5927   -3.2827 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7782   -0.4083   -3.1958 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 27  1  0  0  0  0
  2 21  1  0  0  0  0
  3 26  1  0  0  0  0
  4 26  1  0  0  0  0
  5 26  1  0  0  0  0
  6 11  1  0  0  0  0
  6 17  1  0  0  0  0
  6 45  1  0  0  0  0
  7 12  1  0  0  0  0
  7 18  1  0  0  0  0
  7 46  1  0  0  0  0
  8 18  1  0  0  0  0
  8 22  2  0  0  0  0
  9 18  2  0  0  0  0
  9 23  1  0  0  0  0
 10 22  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 35  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 36  1  0  0  0  0
 13 15  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 16  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 19  1  0  0  0  0
 17 47  1  0  0  0  0
 17 48  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 25  1  0  0  0  0
 20 26  1  0  0  0  0
 21 27  2  0  0  0  0
 22 24  1  0  0  0  0
 23 24  1  0  0  0  0
 23 29  2  0  0  0  0
 24 30  2  0  0  0  0
 25 28  2  0  0  0  0
 25 49  1  0  0  0  0
 27 28  1  0  0  0  0
 28 50  1  0  0  0  0
 29 31  1  0  0  0  0
 29 51  1  0  0  0  0
 30 32  1  0  0  0  0
 30 52  1  0  0  0  0
 31 32  2  0  0  0  0
 31 53  1  0  0  0  0
 32 54  1  0  0  0  0
 33 55  1  0  0  0  0
 33 56  1  0  0  0  0
 33 57  1  0  0  0  0
 34 58  1  0  0  0  0
 34 59  1  0  0  0  0
 34 60  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
57715331

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
144
68
132
134
149
113
86
141
18
110
58
131
124
75
91
152
140
100
59
16
150
12
73
142
138
115
28
128
106
120
76
94
56
87
109
127
62
72
108
126
98
34
49
54
145
112
135
114
35
151
78
33
96
85
159
29
55
84
74
153
92
3
41
47
129
121
123
160
66
57
14
155
118
11
119
77
26
107
51
148
101
17
38
137
32
5
60
50
52
43
88
61
40
13
80
116
15
42
146
136
67
45
103
37
24
99
22
90
105
8
9
25
147
117
4
19
133
89
79
157
6
65
21
63
125
71
44
104
95
130
2
81
70
69
46
139
36
154
53
30
97
111
20
158
161
10
122
83
48
64
39
102
143
82
27
31
156
23
93
162
7

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
37
1 -0.18
10 -0.84
11 0.27
12 0.37
17 0.41
18 0.72
19 -0.14
2 -0.19
20 -0.14
21 0.19
22 0.41
23 0.31
25 -0.15
26 1.16
27 0.18
28 -0.15
29 -0.15
3 -0.34
30 -0.15
31 -0.15
32 -0.15
33 0.37
34 0.37
4 -0.34
45 0.36
46 0.4
49 0.15
5 -0.34
50 0.15
51 0.15
52 0.15
53 0.15
54 0.15
6 -0.9
7 -0.87
8 -0.62
9 -0.62

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 6 cation
1 6 donor
1 7 donor
4 7 8 9 18 cation
6 11 12 13 14 15 16 rings
6 19 20 21 25 27 28 rings
6 23 24 29 30 31 32 rings
6 8 9 18 22 23 24 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <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>
4

> <PUBCHEM_CONFORMER_ID>
0370AA8300000001

> <PUBCHEM_MMFF94_ENERGY>
100.089

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.629

> <PUBCHEM_SHAPE_FINGERPRINT>
10299344 5 18334296457260259233
10622 236 17753311098945485066
10677351 27 18339099119655905394
11456790 92 17703802453316898259
11524674 6 17274818061158537703
117089 54 17824553104722695451
12144603 126 18409457989698338164
12166972 35 18114180830775971172
12592606 108 18341324570556963779
13690498 29 18114736049640891413
13782708 43 18340197596681203597
14068700 675 18342175552989924033
14347424 109 17704064131539465440
14420673 8 18412822500196422051
15183329 4 18342179981538315057
15230672 131 18337947901449083123
15276724 80 18040714783702206941
15320294 125 18341324518147165870
15352257 5 18410291410858603375
15392192 104 15482096301993971300
15510800 12 17489034764815428910
16628084 112 17969777476006453123
21779490 71 16443921607904466572
21781055 127 17488487238390780377
23522609 53 18191615019215299389
23559900 14 18200867508826791369
24204213 126 9795535327358334532
24893992 56 18131632314836248593
3004659 81 18187641384761066682
3383291 50 17489868246301129527
34797466 226 16081089298587528180
4073 2 18119527893044820416
4098825 35 17604145935061060869
4107672 100 17823409406291698365
4149490 64 17676489480096046352
439807 62 18334575728575842754
5265222 85 18339647862068040525
54039377 194 18262798463544873738
6371009 1 9295283963114864987
86090 222 16271667632351110620
999808 66 18114188549354467963

> <PUBCHEM_SHAPE_MULTIPOLES>
647.57
25.12
3.14
1.74
12.32
0.9
-0.67
10.44
-1.49
-1.43
0.42
-3.03
-0.27
-4.16

> <PUBCHEM_SHAPE_SELFOVERLAP>
1389.312

> <PUBCHEM_SHAPE_VOLUME>
359.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$