70304981
  -OEChem-05072401463D

 67 71  0     0  0  0  0  0  0999 V2000
   -3.6669    2.7517    1.4828 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  -10.0314   -0.7239    1.4788 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.6649   -0.6307   -0.2700 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6233    1.2465   -0.9371 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7546   -7.0851   -1.1009 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8158   -3.5779    0.1043 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8331    2.2944   -0.9062 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0546    5.3978    0.6949 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0121    4.5500   -0.2624 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6776   -7.1832    0.9523 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8250    1.6377    0.3708 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4437    0.3466    0.2634 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9138    3.0916    0.0520 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4181   -1.7616   -0.2878 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7559   -2.9948   -0.8426 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5139    1.8251   -0.0559 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6188    4.1821    0.5872 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1809   -4.7642   -0.4565 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6861   -0.1479    0.5865 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5331    2.7097    0.9024 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6075    3.3461   -0.3558 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6695   -1.5170    0.2282 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9293    3.9662    1.0063 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2224   -5.3819    0.5562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5462    2.0338   -0.9062 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5461   -6.6321    0.0214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3391    2.4651    0.1573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1240    1.3427   -1.9713 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7821    5.5157    0.2643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2872    1.5147   -0.9095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7096    2.2058    0.1557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4944    1.0831   -1.9730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0068   -0.1260   -0.9886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3462   -0.2854   -0.3310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5128   -0.1678   -1.0866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4245   -0.5512    1.0361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0839   -8.3778    0.6762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7577   -0.3162   -0.4752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6692   -0.6996    1.6476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8359   -0.5821    0.8919 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2394   -2.7156   -1.7693 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5356   -3.7205   -1.1053 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9521    0.9888   -0.4632 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6260   -4.5000   -1.3652 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9395   -5.5054   -0.7380 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5109    0.3957    1.0252 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3069   -3.8311    0.9618 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5587    2.6040    1.2466 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4707   -2.2342    0.3347 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5050    4.7891    1.4260 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4417   -4.6602    0.8270 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7616   -5.6546    1.4720 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3441    1.7475   -1.5937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8954    2.9922    0.9989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5184    1.0031   -2.8078 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3332    6.4975    0.3540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9303    0.5519   -2.8147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0584   -0.4480   -2.0358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2697   -0.7658   -0.4841 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5406   -6.7219    1.8469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4649    0.0412   -2.1520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5226   -0.6422    1.6356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9919   -8.0926    0.1389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3485   -8.8492    1.6254 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5013   -9.0693    0.0644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6662   -0.2242   -1.0629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7306   -0.9057    2.7121 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 31  1  0  0  0  0
  2 40  1  0  0  0  0
  3 12  1  0  0  0  0
  3 14  1  0  0  0  0
  4 30  1  0  0  0  0
  4 33  1  0  0  0  0
  5 26  2  0  0  0  0
  6 15  1  0  0  0  0
  6 18  1  0  0  0  0
  6 47  1  0  0  0  0
  7 21  1  0  0  0  0
  7 25  1  0  0  0  0
  7 53  1  0  0  0  0
  8 17  1  0  0  0  0
  8 29  2  0  0  0  0
  9 21  2  0  0  0  0
  9 29  1  0  0  0  0
 10 26  1  0  0  0  0
 10 37  1  0  0  0  0
 10 60  1  0  0  0  0
 11 12  1  0  0  0  0
 11 16  2  0  0  0  0
 11 20  1  0  0  0  0
 12 19  2  0  0  0  0
 13 16  1  0  0  0  0
 13 17  2  0  0  0  0
 13 21  1  0  0  0  0
 14 15  1  0  0  0  0
 14 22  2  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 16 43  1  0  0  0  0
 17 23  1  0  0  0  0
 18 24  1  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 19 22  1  0  0  0  0
 19 46  1  0  0  0  0
 20 23  2  0  0  0  0
 20 48  1  0  0  0  0
 22 49  1  0  0  0  0
 23 50  1  0  0  0  0
 24 26  1  0  0  0  0
 24 51  1  0  0  0  0
 24 52  1  0  0  0  0
 25 27  2  0  0  0  0
 25 28  1  0  0  0  0
 27 31  1  0  0  0  0
 27 54  1  0  0  0  0
 28 32  2  0  0  0  0
 28 55  1  0  0  0  0
 29 56  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 57  1  0  0  0  0
 33 34  1  0  0  0  0
 33 58  1  0  0  0  0
 33 59  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 35 38  1  0  0  0  0
 35 61  1  0  0  0  0
 36 39  2  0  0  0  0
 36 62  1  0  0  0  0
 37 63  1  0  0  0  0
 37 64  1  0  0  0  0
 37 65  1  0  0  0  0
 38 40  2  0  0  0  0
 38 66  1  0  0  0  0
 39 40  1  0  0  0  0
 39 67  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70304981

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
55
1 -0.18
10 -0.73
11 0.05
12 0.09
14 -0.04
15 0.45
16 -0.15
17 0.31
18 0.27
19 -0.15
2 -0.19
20 -0.15
21 0.41
22 -0.15
23 -0.15
24 0.06
25 0.1
26 0.57
27 -0.15
28 -0.15
29 0.47
3 -0.28
30 0.08
31 0.18
32 -0.15
33 0.42
34 -0.14
35 -0.15
36 -0.15
37 0.3
38 -0.15
39 -0.15
4 -0.36
40 0.19
43 0.15
46 0.15
47 0.36
48 0.15
49 0.15
5 -0.57
50 0.15
53 0.4
54 0.15
55 0.15
56 0.15
57 0.15
6 -0.9
60 0.37
61 0.15
62 0.15
66 0.15
67 0.15
7 -0.6
8 -0.62
9 -0.62

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
12

> <PUBCHEM_PHARMACOPHORE_FEATURES>
14
1 10 donor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 cation
1 6 donor
1 7 donor
3 7 9 21 cation
3 8 9 29 cation
5 3 12 14 19 22 rings
6 11 13 16 17 20 23 rings
6 25 27 28 30 31 32 rings
6 34 35 36 38 39 40 rings
6 8 9 13 17 21 29 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
40

> <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>
6

> <PUBCHEM_CONFORMER_ID>
0430C4D500000001

> <PUBCHEM_MMFF94_ENERGY>
107.4308

> <PUBCHEM_FEATURE_SELFOVERLAP>
71.22

> <PUBCHEM_SHAPE_FINGERPRINT>
10075450 59 17915471493210430991
10533779 47 18261683657971060953
10653451 467 18260270750172701803
10838868 229 18266461997712837441
11478447 30 17686050604846027970
11621639 208 18196943377898055086
117089 54 18268151951126209782
11828042 200 17980208479397773542
11973864 118 17612025976654611122
13165054 54 18200610094668336873
13553639 21 17829895334504379618
13782708 43 18040430014723151149
14910700 183 18412263951814573607
15145343 12 18269855150077493103
15483637 11 17833542780436248286
15538507 19 17039502493073686283
15911013 46 18336272279913906923
19301679 30 18341331111086040388
21057603 40 18412824690282096851
23576562 1 8574428704655254033
3991529 202 18270413676873216417
4461854 278 18339628054111063616
4756088 132 17689154504627090995
86090 222 17894914027120659264
9831232 110 18261110742749312741

> <PUBCHEM_SHAPE_MULTIPOLES>
775.26
22.98
12.18
1.35
53.68
30.77
-0.15
2.16
6.44
-18.63
2.37
1.95
-0.16
2.39

> <PUBCHEM_SHAPE_SELFOVERLAP>
1681.455

> <PUBCHEM_SHAPE_VOLUME>
425.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$