70735705
  -OEChem-04262415153D

 45 47  0     1  0  0  0  0  0999 V2000
    2.7928   -2.3255   -1.2019 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.0348    1.3291    1.6638 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0685   -1.3662    1.2791 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9167   -0.2290    0.2036 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8545    1.1922   -0.1893 N   0  0  2  0  0  0  0  0  0  0  0  0
    1.8356    0.3674   -0.1036 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2509    1.3794   -0.5847 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7907   -0.8712    1.1746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0417   -0.8559   -1.1085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7190   -1.7369    0.3367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8433   -2.1236   -0.8484 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0405    1.7086   -1.2201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0987    0.8351    0.5368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5751   -0.2261    0.0193 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4604    1.6640   -0.6801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5652    2.8452   -0.8075 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8539   -0.4502    0.4803 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2436    0.0689    0.0289 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7799   -1.1309   -0.4382 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0700    1.0104    0.6422 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1428   -1.3892   -0.2923 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4330    0.7521    0.7884 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9695   -0.4477    0.3211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4394    0.8780   -1.5359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1627   -1.4776    1.8366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3213   -0.1264    1.7750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5808   -0.1650   -1.7654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0670   -1.0932   -1.5412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5731   -1.1441   -0.0121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1014   -2.6007    0.8871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1713   -2.9410   -0.5600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4194   -2.4443   -1.7205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1525    2.7549   -1.4746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0346    1.1249   -2.1472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7258   -0.8193   -0.8915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2005   -0.6528    0.8112 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1639    1.9113   -1.4842 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5676    2.4149    0.1130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1640    3.4797   -0.0081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1877    3.2142   -1.7665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6503    3.0058   -0.8201 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6742    1.9467    1.0258 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5767   -2.3194   -0.6505 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0762    1.4837    1.2686 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0306   -0.6491    0.4357 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2 13  2  0  0  0  0
  3 17  2  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 13  1  0  0  0  0
  5  7  1  0  0  0  0
  5 12  1  0  0  0  0
  5 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 13  1  0  0  0  0
  7 16  1  0  0  0  0
  7 24  1  0  0  0  0
  8 10  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 11  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 11  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 15  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 14 17  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  2  0  0  0  0
 20 22  1  0  0  0  0
 20 42  1  0  0  0  0
 21 23  1  0  0  0  0
 21 43  1  0  0  0  0
 22 23  2  0  0  0  0
 22 44  1  0  0  0  0
 23 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70735705

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.18
12 0.27
13 0.57
14 0.33
15 0.3
17 0.57
18 0.12
19 0.18
2 -0.57
20 -0.15
21 -0.15
22 -0.15
23 -0.15
3 -0.57
4 -0.66
42 0.15
43 0.15
44 0.15
45 0.15
5 -0.81
6 -0.48
7 0.33
8 0.3
9 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 2 acceptor
1 3 acceptor
1 5 cation
5 4 8 9 10 11 rings
6 18 19 20 21 22 23 rings
6 5 6 12 14 15 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
0437575900000002

> <PUBCHEM_MMFF94_ENERGY>
79.172

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.447

> <PUBCHEM_SHAPE_FINGERPRINT>
11552529 35 17846774096826529847
11806522 49 18334011709202087893
12107183 9 17268084449443301474
12166972 35 16660365912859383295
12236239 1 18341615945010869905
12596602 18 16917353649133984818
12623949 98 17988375796684081646
12633257 1 15482389863272604983
12892183 10 17846781771754019112
13583140 156 16988273188454686465
13782708 43 18338517435661605370
13862211 1 18040429997521423146
13911882 115 18201447981961911150
14251732 16 18272367620367040706
14341114 176 17846787303502838121
14787075 74 18337391638359087960
14849402 71 17702096075184175920
15183329 4 11602810298760003554
15415430 10 18408041823105868061
15880784 105 18342741814425771344
17349148 13 17095246903803524728
17844677 252 18131357392772090136
17857418 61 18412262852318412319
1813 80 18113627776084276437
18222031 100 17458343052829800772
18785283 64 18057028315491970552
193927 3 18187656824888868527
19489759 90 15864062170174238245
200 152 18113613513046511869
20028762 73 18410292553341555254
21267235 1 18334019405746532994
21673915 165 18343300379175781526
22393880 68 18040703749999242453
23402539 116 18040714749072877149
23522609 53 18121814701923321412
23559900 14 18339348743487295817
2838139 119 11242239767294572543
4325135 7 18343301496199171942
4340502 62 17417811764548902582
5104073 3 18271519789554282234
5924683 9 18413388722598418049
6913067 236 17095512998850534222
7495541 125 17417806288032668176
7970288 3 18337109089915301407

> <PUBCHEM_SHAPE_MULTIPOLES>
448.52
13.6
2.45
1.2
1.74
0.31
0.07
-6.41
2
-1.53
-0.8
-0.57
0
0.56

> <PUBCHEM_SHAPE_SELFOVERLAP>
938.333

> <PUBCHEM_SHAPE_VOLUME>
254.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$