70679351
  -OEChem-04162404413D

 77 79  0     1  0  0  0  0  0999 V2000
    3.9883    2.5468    0.8005 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.2498   -0.1094    2.2890 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9219    0.5239    1.3080 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5991   -0.7910   -0.6388 N   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3614   -3.0794   -0.8965 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2176   -0.4351    0.1633 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4247    0.1087   -0.4203 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2356   -1.1925   -0.9828 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6211   -1.0122   -1.6873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7849   -0.2777   -0.2963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2069   -0.7764   -0.5624 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0064   -2.6562   -0.5872 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0367   -1.2096   -1.0659 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9917   -1.3132    0.6646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3486   -2.2565   -0.1964 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3520   -2.2240   -2.6058 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6397    0.2655   -2.5540 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2039   -0.5289    1.1332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2015    0.0285    0.2194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5627    0.8109    0.1361 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4451    0.2742    0.3956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6937   -0.2031    0.3993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9993    1.9552   -0.7963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3657   -1.3496    1.3764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8954    2.9791   -1.1409 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4529    1.6368    0.6932 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6470   -0.4290    0.3152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5225   -2.3372    1.5311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9946   -0.7696    2.7448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3389    3.6761    0.1015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4482    4.0247   -2.1140 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6625    2.2964    0.9107 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8568    0.2305    0.5326 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8646    1.5932    0.8303 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0506   -1.0607   -2.0558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6765    0.7519   -0.6623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6064   -0.2354    0.7849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4116   -0.6517   -1.6351 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6682   -3.3508   -1.1008 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1347   -2.8390    0.4855 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1916   -2.2606   -0.7871 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8152   -0.9435   -1.7916 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2649   -2.3758    0.6561 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2242   -1.1539    1.4302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3497   -2.6098   -0.4704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2586   -2.4003    0.8884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4832   -4.0541   -0.6224 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1233   -2.2677   -3.3866 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4314   -3.1725   -2.0668 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4002   -2.1823   -3.1415 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8612    1.1554   -1.9539 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4027    0.2011   -3.3384 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6767    0.4309   -3.0508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2755    1.2594    1.0917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5502   -0.3510   -1.3175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9969   -0.6483   -0.5584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5721    0.3408    0.7719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8500    2.4780   -0.3395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3710    1.5215   -1.7347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5055   -1.9138    0.9969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0691    2.4644   -1.6463 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6599   -1.4925    0.0909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7856   -2.7769    0.5635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2522   -3.1543    2.2082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4141   -1.8434    1.9321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0617   -0.2026    2.7134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8481   -1.5735    3.4749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7838   -0.1130    3.1269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8184    2.9782    0.7611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6163    4.4498   -0.1806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1378    4.1565    0.6765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6689    4.7381   -2.4028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8181    3.5482   -3.0280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2741    4.5879   -1.6662 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6861    3.3580    1.1435 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7927   -0.3172    0.4715 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8066    2.1065    0.9998 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 26  1  0  0  0  0
  2 18  2  0  0  0  0
  3 19  2  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 14  1  0  0  0  0
  5 12  1  0  0  0  0
  5 15  1  0  0  0  0
  5 47  1  0  0  0  0
  6 13  1  0  0  0  0
  6 18  1  0  0  0  0
  6 21  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 55  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
  8 35  1  0  0  0  0
  9 13  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
 10 11  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 11 15  1  0  0  0  0
 11 19  1  0  0  0  0
 11 38  1  0  0  0  0
 12 39  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 18  1  0  0  0  0
 14 43  1  0  0  0  0
 14 44  1  0  0  0  0
 15 45  1  0  0  0  0
 15 46  1  0  0  0  0
 16 48  1  0  0  0  0
 16 49  1  0  0  0  0
 16 50  1  0  0  0  0
 17 51  1  0  0  0  0
 17 52  1  0  0  0  0
 17 53  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 20 54  1  0  0  0  0
 21 26  1  0  0  0  0
 21 27  2  0  0  0  0
 22 24  1  0  0  0  0
 22 56  1  0  0  0  0
 22 57  1  0  0  0  0
 23 25  1  0  0  0  0
 23 58  1  0  0  0  0
 23 59  1  0  0  0  0
 24 28  1  0  0  0  0
 24 29  1  0  0  0  0
 24 60  1  0  0  0  0
 25 30  1  0  0  0  0
 25 31  1  0  0  0  0
 25 61  1  0  0  0  0
 26 32  2  0  0  0  0
 27 33  1  0  0  0  0
 27 62  1  0  0  0  0
 28 63  1  0  0  0  0
 28 64  1  0  0  0  0
 28 65  1  0  0  0  0
 29 66  1  0  0  0  0
 29 67  1  0  0  0  0
 29 68  1  0  0  0  0
 30 69  1  0  0  0  0
 30 70  1  0  0  0  0
 30 71  1  0  0  0  0
 31 72  1  0  0  0  0
 31 73  1  0  0  0  0
 31 74  1  0  0  0  0
 32 34  1  0  0  0  0
 32 75  1  0  0  0  0
 33 34  2  0  0  0  0
 33 76  1  0  0  0  0
 34 77  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70679351

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
64
78
131
34
173
141
33
153
119
14
126
94
138
144
137
71
49
129
38
63
74
171
73
167
110
41
22
58
113
93
81
115
29
124
97
152
87
164
46
114
31
85
59
147
125
28
112
116
47
133
159
157
121
70
68
35
111
118
132
103
96
148
128
20
7
160
134
82
100
165
80
145
109
154
92
48
18
89
168
53
156
17
51
86
172
77
65
40
127
170
163
98
32
135
136
26
158
162
36
150
166
95
67
75
76
50
56
90
143
120
104
101
146
23
139
83
79
52
169
39
57
61
106
16
27
25
37
8
66
130
117
9
13
105
84
99
69
6
149
10
140
155
151
21
88
122
19
42
123
43
161
54
12
55
24
108
15
102
4
62
72
142
11
91
107
2
60
45
5
3
30
44

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.18
11 0.06
12 0.27
13 0.3
14 0.33
15 0.27
18 0.57
19 0.57
2 -0.57
20 0.3
21 0.12
26 0.18
27 -0.15
3 -0.57
32 -0.15
33 -0.15
34 -0.15
4 -0.81
47 0.36
5 -0.9
55 0.37
6 -0.48
62 0.15
7 -0.73
75 0.15
76 0.15
77 0.15
8 0.27
9 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 2 acceptor
1 3 acceptor
1 4 cation
1 5 cation
1 5 donor
1 7 donor
3 24 28 29 hydrophobe
3 25 30 31 hydrophobe
3 9 16 17 hydrophobe
6 21 26 27 32 33 34 rings
6 4 6 9 13 14 18 rings
6 5 8 10 11 12 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <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>
4

> <PUBCHEM_CONFORMER_ID>
04367B3700000001

> <PUBCHEM_MMFF94_ENERGY>
96.313

> <PUBCHEM_FEATURE_SELFOVERLAP>
60.895

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18409732893211269939
10554248 39 16916788436164951838
11135926 11 17203610371764392118
11411753 3 18266190431104496359
12403259 118 17894641331373313847
13560911 23 16877951533609320541
13673619 4 12612750216386007462
13911987 19 17846206723499983205
15183329 4 14261353523088393763
17980427 23 18267861856081688438
18608769 82 18130227168144676459
19304152 47 18408599250169229479
19611394 137 18261681488263048545
20105231 36 15430302626743314712
21033648 144 17917994958384504743
21033648 29 18338806607055556871
21130935 74 17822006459092153130
21859007 373 18189895322999233700
23569914 2 17196801161217078304
249057 25 16805898337617488327
2838139 119 18271515477291202028
3918712 181 18268137665918238493
4112364 45 18269840990039504756
504579 68 13973672907140710113
58902169 19 14261632850291273768
7970288 3 9078824216723765765

> <PUBCHEM_SHAPE_MULTIPOLES>
669.91
22.8
3.69
2.09
2.68
2.91
-0.35
10.03
9.77
-5.44
-1.39
-0.85
-0.3
5.28

> <PUBCHEM_SHAPE_SELFOVERLAP>
1365.382

> <PUBCHEM_SHAPE_VOLUME>
388.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$