68303782
  -OEChem-04182407133D

 30 31  0     0  0  0  0  0  0999 V2000
    2.1624    0.0563    2.5063 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.3889    1.6354   -0.4286 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -6.4673    1.8606   -0.1407 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.3596   -2.4560    0.0370 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2051   -1.3956   -0.0463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0085   -0.4655   -0.1119 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4998   -0.6271   -0.1102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3547   -1.2103   -0.0406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6012   -0.4615   -0.0639 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0017    0.0557    0.9978 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2006   -0.6098   -1.3162 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2043    0.7554    0.9000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4031    0.0900   -1.4142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5772    0.9305   -0.1512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8207   -1.1355   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9050    0.7726   -0.3061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7728    1.6484   -0.1748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0163   -0.4177   -0.0243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9924    0.9743   -0.1114 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1768   -2.0145    0.8593 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1562   -2.1149   -0.8749 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0205    0.0874   -1.0591 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0177    0.2536    0.7121 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8224   -1.1341   -2.1899 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5973    1.2885    1.7632 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9380    0.0952   -2.3604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6537    1.4977   -0.2056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8661   -2.2192    0.0672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7397    2.7328   -0.2435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9594   -0.9559    0.0257 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2 16  1  0  0  0  0
  3 19  1  0  0  0  0
  4  8  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6  8  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7 10  2  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  9 14  2  0  0  0  0
  9 15  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  2  0  0  0  0
 11 24  1  0  0  0  0
 12 16  2  0  0  0  0
 12 25  1  0  0  0  0
 13 16  1  0  0  0  0
 13 26  1  0  0  0  0
 14 17  1  0  0  0  0
 14 27  1  0  0  0  0
 15 18  2  0  0  0  0
 15 28  1  0  0  0  0
 17 19  2  0  0  0  0
 17 29  1  0  0  0  0
 18 19  1  0  0  0  0
 18 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68303782

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.18
10 0.18
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 0.18
17 -0.15
18 -0.15
19 0.18
2 -0.18
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.18
30 0.15
4 -0.57
5 0.14
6 0.06
7 -0.14
8 0.42
9 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 4 acceptor
6 7 10 11 12 13 16 rings
6 9 14 15 17 18 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
2

> <PUBCHEM_CONFORMER_ID>
04123BA600000001

> <PUBCHEM_MMFF94_ENERGY>
46.9177

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10354089 29 16805325496375482724
10378564 45 17775007826061941102
10411042 1 17833272305014181779
10498660 4 18412544279997858633
10670039 82 18265341616258910284
11128504 68 14045738248734767178
11595378 159 17531518794015886045
12236239 1 17748823025028452010
12390115 104 18200324225802398697
12403259 415 17917706950488119571
12596602 18 17385444319443137881
12633257 1 14273743979418826104
12730499 353 17988932166626168598
12892183 10 15647608956961328303
13288520 33 9799695896008588751
13631057 29 16879359028762664123
13668630 136 13398629454810038245
13685833 64 9583508829102662517
14251751 18 9223235143626017996
14252887 29 13840258161582834114
14341114 176 12396300374653346246
14341114 328 17095524006371633424
14528608 73 17988916761173927157
15142526 21 17024318637463017260
15183329 4 15267348383944403769
15188451 53 10809347762972767353
15210252 30 18341895199469279952
15238133 3 18339911659069825784
15475509 35 9222686436665775236
18186145 218 17489864938627698147
19784866 240 12031789171189140601
1979834 28 14345798210333753378
200 152 14692577619351209226
20645477 56 18341613745565887487
20645477 70 16916800560921282726
21033648 29 18059847402510582491
212847 35 18340764858338749978
21637258 2 12175634941016009268
21792961 116 17917164874772062902
221357 26 16845573084654944369
2215653 11 17346594162797506241
22224240 67 14996281470475947328
22289505 5 17489587848933727648
23402655 69 17704354359590686430
23522609 53 9798569029429104339
23557571 272 18130509738205899575
23559900 14 18271526412104117526
2916195 48 18412261769965476620
29717793 49 13326861036909635952
300161 21 17676483939292737207
3009799 131 16988843896068265888
3060560 45 16056880243530869276
341906 21 18335128783098771897
3472631 163 18335423499575843916
34797466 226 18059585727338549997
38570 142 16444502103015634286
4028521 119 18202846543387391299
4340502 62 15936698094538628385
465052 167 8286192864291940800
474 4 16878230865354723580
5104073 3 18188778232661145835
542803 24 17894911827901990391
59682541 35 18261126171358218145
59682541 52 16486976141842326173
59755656 520 17313103081697069498
7808743 9 18336543910403478146
960060 61 14979955878402101120

> <PUBCHEM_SHAPE_MULTIPOLES>
390.75
15.3
1.82
1.29
3.75
0.07
0.71
-9.68
-2.39
1.38
-0.15
-1.94
-0.02
0.13

> <PUBCHEM_SHAPE_SELFOVERLAP>
805.079

> <PUBCHEM_SHAPE_VOLUME>
226.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$