216345
  -OEChem-09272321033D

 70 74  0     1  0  0  0  0  0999 V2000
   -4.8442    5.2528    2.1525 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.7339   -5.7700   -2.0915 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7385    2.4068   -1.7832 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9700   -2.1582    0.7981 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0545    3.2566   -4.1269 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4389    0.8228    2.1324 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5564    0.6430   -0.2955 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7106   -0.8550    1.4440 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2907    1.2902   -1.6659 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6177    1.0111   -4.0677 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9857    0.4573   -0.1296 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0583   -0.7611    0.8138 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0552   -0.0467    0.7728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7065    1.6664    0.4458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4801   -2.0221    0.0824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0477    1.5050   -1.2972 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4662    0.1642    1.1261 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8649   -0.0214   -1.9627 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1156    2.4105   -2.0945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0143    2.5753    1.2461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0596    1.8666    0.1731 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9797   -0.1467   -3.4704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5160   -2.8526   -0.4888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8320   -2.3505   -0.0186 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3709   -0.8976    1.1259 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5908    2.2818   -3.5320 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8965    1.4472    1.4643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6752    3.6844    1.7738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7206    2.9757    0.7009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9036   -4.0117   -1.1609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2196   -3.5096   -0.6907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0285    3.8846    1.5012 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7059   -0.6762    1.4639 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2316    1.6684    1.8023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2555   -4.3401   -1.2620 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1362    0.6067    1.8021 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1371   -3.1692    1.7898 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0780   -4.2403    1.2593 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7761   -3.7412    2.1560 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3099   -0.3070    2.1118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4068    0.2559   -1.1239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7758   -0.5940    1.6284 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8561   -0.0783   -1.5030 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2286   -0.8281   -1.5924 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9998    2.4387   -1.4486 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5693    3.3520   -1.9815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9705    2.4475    1.4983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6091    1.1641   -0.4477 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5544   -1.0347   -3.7500 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9864   -0.2241   -3.9269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4595   -2.6106   -0.4506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5923   -1.7102    0.4205 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2148    2.2908    1.4705 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9830    0.9089   -5.0095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1245    4.3823    2.3994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7753    3.1187    0.4805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1417   -4.6465   -1.6058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2765   -3.7527   -0.7621 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3745   -1.5284    1.4342 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5614    2.6701    2.0637 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5724   -2.7570    2.7104 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6812   -4.6843    0.3394 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2277   -5.0371    1.9942 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0542   -3.8162    1.0047 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2785   -4.1655    1.2803 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8766   -4.5343    2.9042 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1226   -2.9723    2.5733 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0105   -1.0605    2.8484 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4038   -0.7246    1.1036 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3042    0.0467    2.4040 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 32  1  0  0  0  0
  2 35  1  0  0  0  0
  3 16  2  0  0  0  0
  4 25  1  0  0  0  0
  4 37  1  0  0  0  0
  5 26  2  0  0  0  0
  6 36  1  0  0  0  0
  6 40  1  0  0  0  0
  7 11  1  0  0  0  0
  7 13  1  0  0  0  0
  7 16  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  2  0  0  0  0
  9 16  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
 10 22  1  0  0  0  0
 10 26  1  0  0  0  0
 10 54  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 11 41  1  0  0  0  0
 12 15  1  0  0  0  0
 12 42  1  0  0  0  0
 13 17  1  0  0  0  0
 14 20  2  0  0  0  0
 14 21  1  0  0  0  0
 15 23  2  0  0  0  0
 15 24  1  0  0  0  0
 17 25  2  0  0  0  0
 17 27  1  0  0  0  0
 18 22  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 26  1  0  0  0  0
 19 45  1  0  0  0  0
 19 46  1  0  0  0  0
 20 28  1  0  0  0  0
 20 47  1  0  0  0  0
 21 29  2  0  0  0  0
 21 48  1  0  0  0  0
 22 49  1  0  0  0  0
 22 50  1  0  0  0  0
 23 30  1  0  0  0  0
 23 51  1  0  0  0  0
 24 31  2  0  0  0  0
 24 52  1  0  0  0  0
 25 33  1  0  0  0  0
 27 34  2  0  0  0  0
 27 53  1  0  0  0  0
 28 32  2  0  0  0  0
 28 55  1  0  0  0  0
 29 32  1  0  0  0  0
 29 56  1  0  0  0  0
 30 35  2  0  0  0  0
 30 57  1  0  0  0  0
 31 35  1  0  0  0  0
 31 58  1  0  0  0  0
 33 36  2  0  0  0  0
 33 59  1  0  0  0  0
 34 36  1  0  0  0  0
 34 60  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 37 61  1  0  0  0  0
 38 62  1  0  0  0  0
 38 63  1  0  0  0  0
 38 64  1  0  0  0  0
 39 65  1  0  0  0  0
 39 66  1  0  0  0  0
 39 67  1  0  0  0  0
 40 68  1  0  0  0  0
 40 69  1  0  0  0  0
 40 70  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
216345

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
50
1 -0.18
10 -0.73
11 0.44
12 0.39
13 0.42
14 -0.14
15 -0.14
16 0.69
17 0.09
18 0.3
19 0.36
2 -0.18
20 -0.15
21 -0.15
22 0.3
23 -0.15
24 -0.15
25 0.08
26 0.57
27 -0.15
28 -0.15
29 -0.15
3 -0.57
30 -0.15
31 -0.15
32 0.18
33 -0.15
34 -0.15
35 0.18
36 0.08
37 0.28
4 -0.36
40 0.28
47 0.15
48 0.15
5 -0.57
51 0.15
52 0.15
53 0.15
54 0.37
55 0.15
56 0.15
57 0.15
58 0.15
59 0.15
6 -0.36
60 0.15
7 -0.42
8 -0.7
9 -0.66

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 10 donor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
3 37 38 39 hydrophobe
5 7 8 11 12 13 rings
6 14 20 21 28 29 32 rings
6 15 23 24 30 31 35 rings
6 17 25 27 33 34 36 rings
6 9 10 18 19 22 26 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
40

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
00034D1900000003

> <PUBCHEM_MMFF94_ENERGY>
145.9571

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.824

> <PUBCHEM_SHAPE_FINGERPRINT>
10258939 38 16269919374672604277
10985338 15 17986140477044870369
11049842 53 18124618400095140085
11115154 58 17980449538552477847
11377469 6 17968360359904944322
11513181 2 17916288472998860823
11578080 2 16843634718838606057
11763715 3 18122905597017753865
12160290 23 18336278924455245281
12166972 35 17461975946369609910
12608794 3 17167855370578900835
12788726 201 18121801666248373141
12977781 61 17632304458245582470
133893 2 16588589841343648740
13636023 51 16198488617909704671
140371 6 17968089888745534290
14068700 675 18121478409666601746
14955137 171 17169570518798737904
15219462 58 17914864686854390976
15324884 4 17101421572142709532
15664445 248 17408533196063911367
15684973 49 18337400443142076398
15775530 1 17488762141323612133
17980427 23 17822007636234308256
17980427 26 17482820174566278405
20739085 24 17685505247341388185
21583282 1 17826253804075552902
244849 19 17202781331444232645
3380486 145 17387670748948120524
376196 1 16771514328010166273
463206 1 17832973220064798963
469060 322 17460004397898706250
57527358 35 13675794264299232202
6700243 42 17628381537785181109

> <PUBCHEM_SHAPE_MULTIPOLES>
783.52
9.56
7.52
3.7
2.28
6.61
4.92
-4.33
-5.17
-12.15
0.07
5.32
-2.43
-6.41

> <PUBCHEM_SHAPE_SELFOVERLAP>
1680.504

> <PUBCHEM_SHAPE_VOLUME>
434.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$