70304213
  -OEChem-05042402063D

 64 68  0     0  0  0  0  0  0999 V2000
    3.7866    2.5042   -1.3663 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.8897   -0.6129   -2.9208 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6202   -0.7905    0.2059 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6935    0.9240    1.0250 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8851   -7.3093    1.0086 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8138   -3.7414   -0.2394 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7458    2.0581    0.9621 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8975    5.2396   -0.5797 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8803    4.3327    0.3770 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7626   -7.4331   -0.9944 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7328    1.5023   -0.3759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8020    2.9151    0.0028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3768    0.2135   -0.3097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3921   -1.9088    0.1851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7716   -3.1372    0.7013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4240    1.6563    0.0700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4828    4.0311   -0.5107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4964    3.1368    0.4316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4173    2.5997   -0.8864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6233   -0.2514   -0.6595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6333   -1.6297   -0.3379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7917    3.8483   -0.9500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2317   -4.9409    0.3332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2626   -5.5831   -0.6537 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6292    1.7746    0.9703 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4406    2.2222   -0.0724 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1841    1.0458    2.0224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6283    5.3248   -0.1320 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3617    1.2120    0.9890 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8068    1.9409   -0.0629 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5503    0.7643    2.0317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6390   -6.8512   -0.1034 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0571   -0.4547    1.0451 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4018   -0.6161    0.3993 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5234   -0.5373   -0.9880 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5305   -0.8460    1.1864 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7734   -0.6880   -1.5884 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7805   -0.9970    0.5860 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9020   -0.9178   -0.8015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5604   -3.8620    0.9395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2598   -2.8998    1.6426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8813    0.7999    0.4609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4404    2.5197   -1.2445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4338    0.3176   -1.0925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4451   -2.3301   -0.4725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2972   -3.9769   -1.1063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3490    4.6915   -1.3538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6940   -4.6971    1.2580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0164   -5.6633    0.5915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2735    1.5013    1.6288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7824   -5.8387   -1.5856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4538   -4.8839   -0.9004 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0147    2.7786   -0.9042 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5639    0.6936    2.8428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1624    6.3009   -0.1904 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9682    0.2040    2.8636 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3242   -1.0705    0.5061 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0818   -0.8021    2.0849 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6511   -0.3603   -1.6112 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4510   -0.9082    2.2684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5749   -7.0354   -1.9092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2713   -8.2891   -0.7594 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6593   -1.1756    1.1986 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8750   -1.0351   -1.2692 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 30  1  0  0  0  0
  2 37  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4 29  1  0  0  0  0
  4 33  1  0  0  0  0
  5 32  2  0  0  0  0
  6 15  1  0  0  0  0
  6 23  1  0  0  0  0
  6 46  1  0  0  0  0
  7 18  1  0  0  0  0
  7 25  1  0  0  0  0
  7 50  1  0  0  0  0
  8 17  1  0  0  0  0
  8 28  2  0  0  0  0
  9 18  2  0  0  0  0
  9 28  1  0  0  0  0
 10 32  1  0  0  0  0
 10 61  1  0  0  0  0
 10 62  1  0  0  0  0
 11 13  1  0  0  0  0
 11 16  2  0  0  0  0
 11 19  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  2  0  0  0  0
 12 18  1  0  0  0  0
 13 20  2  0  0  0  0
 14 15  1  0  0  0  0
 14 21  2  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 42  1  0  0  0  0
 17 22  1  0  0  0  0
 19 22  2  0  0  0  0
 19 43  1  0  0  0  0
 20 21  1  0  0  0  0
 20 44  1  0  0  0  0
 21 45  1  0  0  0  0
 22 47  1  0  0  0  0
 23 24  1  0  0  0  0
 23 48  1  0  0  0  0
 23 49  1  0  0  0  0
 24 32  1  0  0  0  0
 24 51  1  0  0  0  0
 24 52  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 26 30  1  0  0  0  0
 26 53  1  0  0  0  0
 27 31  2  0  0  0  0
 27 54  1  0  0  0  0
 28 55  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 56  1  0  0  0  0
 33 34  1  0  0  0  0
 33 57  1  0  0  0  0
 33 58  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 35 37  1  0  0  0  0
 35 59  1  0  0  0  0
 36 38  2  0  0  0  0
 36 60  1  0  0  0  0
 37 39  2  0  0  0  0
 38 39  1  0  0  0  0
 38 63  1  0  0  0  0
 39 64  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70304213

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
55
1 -0.18
10 -0.8
11 0.05
13 0.09
14 -0.04
15 0.45
16 -0.15
17 0.31
18 0.41
19 -0.15
2 -0.19
20 -0.15
21 -0.15
22 -0.15
23 0.27
24 0.06
25 0.1
26 -0.15
27 -0.15
28 0.47
29 0.08
3 -0.28
30 0.18
31 -0.15
32 0.57
33 0.42
34 -0.14
35 -0.15
36 -0.15
37 0.19
38 -0.15
39 -0.15
4 -0.36
42 0.15
43 0.15
44 0.15
45 0.15
46 0.36
47 0.15
5 -0.57
50 0.4
53 0.15
54 0.15
55 0.15
56 0.15
59 0.15
6 -0.9
60 0.15
61 0.37
62 0.37
63 0.15
64 0.15
7 -0.6
8 -0.62
9 -0.62

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11

> <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 18 cation
3 8 9 28 cation
5 3 13 14 20 21 rings
6 11 12 16 17 19 22 rings
6 25 26 27 29 30 31 rings
6 34 35 36 37 38 39 rings
6 8 9 12 17 18 28 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
39

> <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>
9

> <PUBCHEM_CONFORMER_ID>
0430C1D500000001

> <PUBCHEM_MMFF94_ENERGY>
109.475

> <PUBCHEM_FEATURE_SELFOVERLAP>
71.22

> <PUBCHEM_SHAPE_FINGERPRINT>
10049733 162 18408041788699098810
10462674 296 17979911940947057227
11315621 246 18334570205375397109
117089 54 18339081600784485003
13008946 282 10199647086092173617
13347071 3 18410011057090136878
13782708 43 17988918955897759104
14117953 113 18339349834899008437
14268113 111 18343028766357158222
14400156 147 17837223927400618480
14615647 1 18195531626284097006
19301676 85 18049991497167540215
19311894 1 18121491616939521971
20982279 24 16557919910365918036
21779490 112 18338809913890906734
44575985 97 18198903613904791550
44880168 125 17988356091911820223
4756088 132 17763744690618918358
58902169 19 17458632168870017732

> <PUBCHEM_SHAPE_MULTIPOLES>
754.68
22.92
10.52
1.47
48.72
21.81
0.18
7.75
7.05
-19.48
1.36
2.95
-0.02
1.61

> <PUBCHEM_SHAPE_SELFOVERLAP>
1645.054

> <PUBCHEM_SHAPE_VOLUME>
411.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$