460612
  -OEChem-06282408393D

 37 37  0     1  0  0  0  0  0999 V2000
    4.2245    3.6223   -0.6556 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.1840   -3.6966   -0.2067 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.3776    0.3445   -2.1667 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0341   -1.5115   -1.0400 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5638   -0.0026   -0.0131 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2524    0.6054    0.5810 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1931    0.0254    0.3186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9676    0.1114    1.3230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4988    0.0812    0.9683 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3950    1.1649    0.2033 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1557   -1.1942   -0.5874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8519    0.5978    0.1643 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6325    1.1774    0.8702 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3979   -1.0984    0.0942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7231    1.2056    1.1975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9578   -1.0704    0.4214 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2150    2.1778   -0.9164 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4654   -2.2226    0.4890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7635   -0.3173   -1.0450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2721   -0.8941    1.6461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1107    0.7557    2.2013 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4503    0.8593    0.2259 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2309    1.6080    1.1932 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0957   -0.9271   -1.0899 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5383   -1.6111   -1.3926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5632    1.6127   -0.1328 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1944    2.0824    1.0719 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7702   -2.0227   -0.3333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1524    2.1071    1.6252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5645   -1.9544    0.2491 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1826    2.5223   -1.0150 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5085    1.7454   -1.8787 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1841   -1.8202    1.2107 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5798   -2.5320    1.0496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5211   -0.3206    0.9132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3660    1.2291    1.3795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3358   -0.2503   -2.9456 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2 18  1  0  0  0  0
  3 19  1  0  0  0  0
  3 37  1  0  0  0  0
  4 19  2  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 35  1  0  0  0  0
  6 36  1  0  0  0  0
  7 13  2  0  0  0  0
  7 14  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 15  2  0  0  0  0
  9 16  1  0  0  0  0
 10 17  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 18  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 19  1  0  0  0  0
 12 26  1  0  0  0  0
 13 15  1  0  0  0  0
 13 27  1  0  0  0  0
 14 16  2  0  0  0  0
 14 28  1  0  0  0  0
 15 29  1  0  0  0  0
 16 30  1  0  0  0  0
 17 31  1  0  0  0  0
 17 32  1  0  0  0  0
 18 33  1  0  0  0  0
 18 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
460612

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.29
10 0.37
11 0.37
12 0.33
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 0.29
18 0.29
19 0.66
2 -0.29
27 0.15
28 0.15
29 0.15
3 -0.65
30 0.15
35 0.36
36 0.36
37 0.5
4 -0.57
5 -0.84
6 -0.99
7 0.1
8 0.14
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 3 acceptor
1 4 acceptor
1 5 cation
1 6 cation
1 6 donor
3 3 4 19 anion
6 7 9 13 14 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0007074400000002

> <PUBCHEM_MMFF94_ENERGY>
50.1141

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.579

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 17845929646158541367
10759866 29 18270678795944706718
11315621 136 18272656774719780318
12616971 3 18272089357915298987
12670546 177 18263637540749572717
13583140 156 17240758536055556328
13675066 3 14490458820448910881
13760787 5 18341899575934582281
15842332 3 17916045498261257840
17539 30 17471291756894715830
1813 80 18054239734838966974
18186145 218 17676490527424526851
19784866 34 18195250138190447016
200 152 18199464376774541514
20281475 54 18273491269515990763
20369508 70 18040997281265924178
20645477 56 17676211307421703985
20645477 70 18334581217887295946
20671657 53 18192998123596430170
21054139 6 18057317495517839470
2255824 54 18411708664689241858
23114952 82 18334288790569751236
23402539 116 18129093412230738602
23402655 69 18202852058378977425
23557571 272 16950860205175363865
23559900 14 18409451384502497130
25147074 1 18058748900522218832
268830 7 18335424551842987329
3004659 81 18060142002860026111
312423 11 18200329726959088304
312425 83 18189310460344013085
5281201 14 18186519869462068709
633830 44 18260266326556255921
67856867 119 18343015614760128096
7364860 26 18339092527555449314
7615 1 18059301971908233056
9981440 41 18121502625119309568

> <PUBCHEM_SHAPE_MULTIPOLES>
373.05
10.03
3.32
1.3
5.34
0.2
-0.36
0.08
-2.44
-8.05
-0.69
1.29
-0.21
-1.04

> <PUBCHEM_SHAPE_SELFOVERLAP>
734.609

> <PUBCHEM_SHAPE_VOLUME>
224.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
