69689027
  -OEChem-04252411393D

 74 78  0     0  0  0  0  0  0999 V2000
   -9.7623   -2.0435   -1.3073 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  -11.3284    0.6061   -0.3081 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.0059    2.4140    0.6512 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0849    0.9432   -1.4449 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3394    0.4025   -0.2207 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9454   -1.7645    1.7534 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0136    1.0910   -1.5808 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4932    0.0506    0.5400 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7486   -0.9785    1.3982 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6983   -2.9632    0.0324 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2597   -3.2684   -1.7006 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6183   -0.6348    0.2151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6780   -0.4964    1.3495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4326   -0.8624   -1.0938 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2208   -1.9007    0.5013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7074    0.6056    1.0804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4359    0.2615   -1.3596 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3727    0.5429    0.1069 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7037    1.2820    1.2425 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9374    0.8685   -1.1262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6798    0.4967   -0.3830 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0736   -2.6862    1.8092 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5996    2.3466    1.1451 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8334    1.9332   -1.2238 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1645    2.6722   -0.0881 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2536   -2.1762    1.0253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8778    0.1681    0.3316 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8029   -0.5173    0.7028 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7541   -2.4718   -0.6430 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3580   -1.2502   -0.3590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5771   -0.8569   -0.3057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5530    1.3102    0.7622 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3804    0.7105    1.0169 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4603   -0.7581   -1.0790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9515   -0.7398   -0.5123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9276    1.4273    0.5556 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4768    1.2068    0.3056 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0176    0.4720   -0.7436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6268    0.4021   -0.0817 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4686    3.5657    0.0040 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3822    0.5896   -0.9677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2371   -0.3288    2.3369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2264   -1.4461    1.4369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0012   -1.7990   -0.9917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7972   -1.0203   -1.9705 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9064   -2.0586   -0.3422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4200   -2.7912    0.5457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4428    0.6030    1.8932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2330    1.5933    1.0969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9319    1.2145   -1.5533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9669   -0.0173   -2.2777 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3129   -1.9622    2.5284 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3001    1.0617    2.2240 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7347    0.3103   -2.0323 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7865   -3.6953    1.4889 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3972   -2.7751    2.8533 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8609    2.9201    2.0296 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2793    2.1828   -2.1821 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8632    3.4999   -0.1637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9820    1.2098   -1.8582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3328    1.5863   -2.1457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0432   -1.7446   -0.6382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0166    2.1138    1.2599 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9702    1.2996    1.8359 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9078   -1.3141   -1.8983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4378    2.3243    0.8977 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7955   -4.1585   -1.8402 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6019   -2.8046   -2.5327 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0338    4.4405    0.3369 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4188    3.7020    0.2805 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5636    3.4805   -1.0831 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5359    0.9690    0.0474 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5146   -0.4968   -0.9874 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1256    1.0448   -1.6277 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 35  1  0  0  0  0
  2 39  1  0  0  0  0
  3 37  1  0  0  0  0
  3 40  1  0  0  0  0
  4 38  1  0  0  0  0
  4 41  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  5 21  1  0  0  0  0
  6 15  1  0  0  0  0
  6 22  1  0  0  0  0
  6 52  1  0  0  0  0
  7 21  1  0  0  0  0
  7 60  1  0  0  0  0
  7 61  1  0  0  0  0
  8 21  2  0  0  0  0
  8 27  1  0  0  0  0
  9 26  2  0  0  0  0
  9 28  1  0  0  0  0
 10 26  1  0  0  0  0
 10 29  2  0  0  0  0
 11 29  1  0  0  0  0
 11 67  1  0  0  0  0
 11 68  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 18  1  0  0  0  0
 13 16  1  0  0  0  0
 13 42  1  0  0  0  0
 13 43  1  0  0  0  0
 14 17  1  0  0  0  0
 14 44  1  0  0  0  0
 14 45  1  0  0  0  0
 15 46  1  0  0  0  0
 15 47  1  0  0  0  0
 16 48  1  0  0  0  0
 16 49  1  0  0  0  0
 17 50  1  0  0  0  0
 17 51  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 23  1  0  0  0  0
 19 53  1  0  0  0  0
 20 24  2  0  0  0  0
 20 54  1  0  0  0  0
 22 26  1  0  0  0  0
 22 55  1  0  0  0  0
 22 56  1  0  0  0  0
 23 25  2  0  0  0  0
 23 57  1  0  0  0  0
 24 25  1  0  0  0  0
 24 58  1  0  0  0  0
 25 59  1  0  0  0  0
 27 31  2  0  0  0  0
 27 32  1  0  0  0  0
 28 30  1  0  0  0  0
 28 33  2  0  0  0  0
 29 30  1  0  0  0  0
 30 34  2  0  0  0  0
 31 35  1  0  0  0  0
 31 62  1  0  0  0  0
 32 36  2  0  0  0  0
 32 63  1  0  0  0  0
 33 37  1  0  0  0  0
 33 64  1  0  0  0  0
 34 38  1  0  0  0  0
 34 65  1  0  0  0  0
 35 39  2  0  0  0  0
 36 39  1  0  0  0  0
 36 66  1  0  0  0  0
 37 38  2  0  0  0  0
 40 69  1  0  0  0  0
 40 70  1  0  0  0  0
 40 71  1  0  0  0  0
 41 72  1  0  0  0  0
 41 73  1  0  0  0  0
 41 74  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69689027

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
53
1 -0.18
10 -0.62
11 -0.9
12 0.14
15 0.27
16 0.37
17 0.37
18 -0.14
19 -0.15
2 -0.18
20 -0.15
21 0.55
22 0.41
23 -0.15
24 -0.15
25 -0.15
26 0.48
27 0.18
28 0.31
29 0.41
3 -0.36
31 -0.15
32 -0.15
33 -0.15
34 -0.15
35 0.18
36 -0.15
37 0.08
38 0.08
39 0.18
4 -0.36
40 0.28
41 0.28
5 -0.79
52 0.36
53 0.15
54 0.15
57 0.15
58 0.15
59 0.15
6 -0.9
60 0.4
61 0.4
62 0.15
63 0.15
64 0.15
65 0.15
66 0.15
67 0.4
68 0.4
7 -0.85
8 -0.63
9 -0.62

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
14
1 11 donor
1 3 acceptor
1 4 acceptor
1 6 cation
1 6 donor
1 7 donor
3 10 11 29 cation
3 9 10 26 cation
4 5 7 8 21 cation
6 18 19 20 23 24 25 rings
6 27 31 32 35 36 39 rings
6 28 30 33 34 37 38 rings
6 5 12 13 14 16 17 rings
6 9 10 26 28 29 30 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
41

> <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>
26

> <PUBCHEM_CONFORMER_ID>
04275EC300000001

> <PUBCHEM_MMFF94_ENERGY>
162.1519

> <PUBCHEM_FEATURE_SELFOVERLAP>
71.228

> <PUBCHEM_SHAPE_FINGERPRINT>
10391435 84 17095246921943789315
10580692 12 18409168793077031661
11181472 205 17988089876811741169
12013929 94 18201438130108826223
12522641 24 18412257368104468657
13165053 68 18199183087304636951
13617811 41 17748830717716319692
14117953 113 18113629993421570324
14170010 4 18261111859450877977
14747281 78 15430617146692316932
14849402 71 18410855482247291393
15840311 113 18411983581055894924
16992787 43 18407762533935402964
18365409 1 18270678796050884023
20105231 36 15410892986047619967
21781055 127 16128389155834609611
24771293 8 17821449045498664757
3633792 109 18410862070315491656
4093350 32 18201719526942207902
437795 51 18334579040322863954
6081469 158 15123514696562489904

> <PUBCHEM_SHAPE_MULTIPOLES>
800.89
33.12
3.02
1.49
64.82
0.41
0.03
-4.96
-8.85
-5.7
0.12
-0.84
0.4
-0.77

> <PUBCHEM_SHAPE_SELFOVERLAP>
1719.482

> <PUBCHEM_SHAPE_VOLUME>
445

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$