67193954
  -OEChem-04182407153D

 64 67  0     1  0  0  0  0  0999 V2000
   -0.2004    1.7565   -2.1542 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -6.5087    0.0166    2.2799 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.8014    2.0851   -2.4032 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.3769    0.6073   -2.3692 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9989   -2.3437    1.8207 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6747   -2.2038   -1.6482 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6163    0.1842    0.0167 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9481   -1.4719    0.0665 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7483   -1.2193    0.4500 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7601   -0.7109    0.2447 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9830    0.1730   -0.0715 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4487    1.1851   -1.0705 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0360    1.4638   -0.5637 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8399   -1.2106    1.6836 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2841   -0.1637    0.1243 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3704    0.8654    0.2863 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0255    0.5301    0.3961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8092   -2.3854   -0.5425 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6407   -0.8050    0.3413 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6317   -1.7592    0.1768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3190   -1.9287   -0.6261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7832   -1.2110   -0.3782 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0503    1.5896    0.5663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9219   -3.5094    0.5155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1856   -3.0507   -1.8975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4823   -0.8762    1.6754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8434   -0.2140   -1.3517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6080   -1.1399    0.7446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5611    2.2082   -0.5241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2721    1.9863    1.8642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4925   -0.0718    0.8938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7280    0.8541   -1.2026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4949    3.2233   -0.3167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2059    3.0015    2.0716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5526    0.9252   -0.0797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8174    3.6201    0.9812 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7110   -1.5457   -0.4660 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8084   -0.4264   -0.4685 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3290    0.6956    0.8290 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0654    2.0866   -1.1278 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0539    2.2307    0.2189 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3830    1.7811   -1.3847 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5264   -0.4457    2.4021 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8583   -1.5312    1.9269 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9955    1.2746   -2.9648 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6715    1.9070    0.3472 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0695   -2.6432    2.7431 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4004   -2.8194    0.1371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8621   -4.0615    0.3840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9086   -3.2201    1.5618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1091   -4.2354    0.3860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9925   -2.4067   -2.7629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2458   -3.3320   -1.9254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6017   -3.9658   -2.0597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1673   -0.0509    1.4787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7745   -0.5919    2.4599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0193   -1.7153    2.0896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1913   -0.2470   -2.2208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5936   -1.9015    1.5167 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2052    1.5306    2.7287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9807    3.7162   -1.1550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4545    3.3126    3.0819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2418    1.7587    0.0370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5445    4.4104    1.1427 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 29  1  0  0  0  0
  2 31  1  0  0  0  0
  3 32  1  0  0  0  0
  4 12  1  0  0  0  0
  4 45  1  0  0  0  0
  5 14  1  0  0  0  0
  5 47  1  0  0  0  0
  6 21  2  0  0  0  0
  7 10  1  0  0  0  0
  7 13  1  0  0  0  0
  7 15  1  0  0  0  0
  8 15  2  0  0  0  0
  8 20  1  0  0  0  0
  9 19  1  0  0  0  0
  9 21  1  0  0  0  0
  9 26  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  1  0  0  0  0
 10 37  1  0  0  0  0
 11 12  1  0  0  0  0
 11 38  1  0  0  0  0
 11 39  1  0  0  0  0
 12 13  1  0  0  0  0
 12 40  1  0  0  0  0
 13 41  1  0  0  0  0
 13 42  1  0  0  0  0
 14 43  1  0  0  0  0
 14 44  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 46  1  0  0  0  0
 17 19  1  0  0  0  0
 17 23  1  0  0  0  0
 18 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 24  1  0  0  0  0
 18 25  1  0  0  0  0
 19 20  2  0  0  0  0
 20 48  1  0  0  0  0
 22 27  2  0  0  0  0
 22 28  1  0  0  0  0
 23 29  1  0  0  0  0
 23 30  2  0  0  0  0
 24 49  1  0  0  0  0
 24 50  1  0  0  0  0
 24 51  1  0  0  0  0
 25 52  1  0  0  0  0
 25 53  1  0  0  0  0
 25 54  1  0  0  0  0
 26 55  1  0  0  0  0
 26 56  1  0  0  0  0
 26 57  1  0  0  0  0
 27 32  1  0  0  0  0
 27 58  1  0  0  0  0
 28 31  2  0  0  0  0
 28 59  1  0  0  0  0
 29 33  2  0  0  0  0
 30 34  1  0  0  0  0
 30 60  1  0  0  0  0
 31 35  1  0  0  0  0
 32 35  2  0  0  0  0
 33 36  1  0  0  0  0
 33 61  1  0  0  0  0
 34 36  2  0  0  0  0
 34 62  1  0  0  0  0
 35 63  1  0  0  0  0
 36 64  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
67193954

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
42
1 -0.18
10 0.37
12 0.28
13 0.37
14 0.28
15 0.41
16 -0.15
18 0.2
19 0.12
2 -0.18
20 0.16
21 0.57
22 -0.14
26 0.3
27 -0.15
28 -0.15
29 0.18
3 -0.18
30 -0.15
31 0.18
32 0.18
33 -0.15
34 -0.15
35 -0.15
36 -0.15
4 -0.68
45 0.4
46 0.15
47 0.4
48 0.15
5 -0.68
58 0.15
59 0.15
6 -0.57
60 0.15
61 0.15
62 0.15
63 0.15
64 0.15
7 -0.84
8 -0.62
9 -0.48

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 4 acceptor
1 4 donor
1 5 acceptor
1 5 donor
1 6 acceptor
3 18 24 25 hydrophobe
3 7 8 15 cation
5 7 10 11 12 13 rings
6 22 27 28 31 32 35 rings
6 23 29 30 33 34 36 rings
6 8 15 16 17 19 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
36

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
04014C6200000001

> <PUBCHEM_MMFF94_ENERGY>
152.7038

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.821

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 18408604748075287149
10290309 65 18335984160576057263
10906281 52 18272381844914148787
11135926 11 18272369746081122326
11505856 67 17559421109569833552
12156800 1 16331942671192688837
12788726 201 18342453703814207306
13726171 33 17896597298251759989
13782708 43 13768189576982097984
13911987 19 18341603782011615197
14068700 675 18341330089115393476
14294032 229 18269854029312419344
14840074 17 18340497719672560627
14856354 85 18343303707996716151
15183329 4 18343580754614256686
15274700 242 18263364685867171385
15276724 80 18411139151588156836
15328829 1 18115040662059859700
18603816 31 15626221286805704460
19958102 18 18270683056873777462
21304303 64 17241052122982453612
21792964 463 17313683581024201356
21796203 349 18123223262006755401
21814621 53 16878500133585966738
23559900 14 17703505614271582432
25147074 1 18261957350271364770
2818148 4 17754187689133245655
350125 39 18411980269899684832
469060 322 17168438055954838493
504579 68 18114194021406397478
6009941 240 17095519557465990163
7226269 152 18412541003032445491
7237137 82 18409166623643696364
77296 10 17532086103534796280

> <PUBCHEM_SHAPE_MULTIPOLES>
713.92
15.48
3.74
2.1
18.16
0.36
-0.23
-1.26
-0.38
-3.07
0.06
-1.34
0.57
-1.27

> <PUBCHEM_SHAPE_SELFOVERLAP>
1516.548

> <PUBCHEM_SHAPE_VOLUME>
401.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$