70413978
  -OEChem-04182421353D

 43 44  0     0  0  0  0  0  0999 V2000
   -5.2257    0.5009   -0.3499 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6299   -2.1428   -1.3331 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9420   -3.0679    0.3940 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1305   -1.2620    0.7393 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1151   -2.0022    1.3026 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3287    0.3504   -0.0720 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2869    1.3553    0.1546 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5606    1.2673   -0.4073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0822    0.3728   -0.1378 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9488    0.1064   -1.2641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8343   -0.7412    0.2353 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9507    2.4487    0.9528 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4981    2.2728   -0.1709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7224    1.5296   -0.5822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2267   -0.6982    0.1638 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8881    3.4543    1.1890 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1619    3.3662    0.6274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8670    0.4585   -0.2808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1149    1.5724   -0.6539 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2367   -1.1546   -0.4748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1955   -1.9650    0.7026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8144    1.7155   -0.8124 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9367   -3.4014   -0.7248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4174   -4.3357    0.8027 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7217   -0.5763   -0.1984 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1576   -0.1032   -1.9938 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8513    0.3502   -1.8387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0238    2.5333    1.4258 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4960    2.2186   -0.5981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1631    2.4039   -0.9039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8384   -1.5464    0.4620 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6287    4.3027    1.8154 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8924    4.1481    0.8133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5471    2.5001   -1.0133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9000    1.5728   -0.8021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5304    1.9315   -1.8480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5956    2.5510   -0.1388 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2335   -4.0972   -1.5140 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0536   -3.8016   -0.2174 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7690   -3.2900   -0.0233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4481   -4.5139    0.3274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3260   -4.3719    1.8923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1158   -5.1129    0.4814 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 22  1  0  0  0  0
  2 20  1  0  0  0  0
  2 23  1  0  0  0  0
  3 21  1  0  0  0  0
  3 24  1  0  0  0  0
  4 20  2  0  0  0  0
  5 21  2  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 25  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  2  0  0  0  0
  8 10  1  0  0  0  0
  8 13  2  0  0  0  0
  9 11  2  0  0  0  0
  9 14  1  0  0  0  0
 10 20  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 15  1  0  0  0  0
 11 21  1  0  0  0  0
 12 16  1  0  0  0  0
 12 28  1  0  0  0  0
 13 17  1  0  0  0  0
 13 29  1  0  0  0  0
 14 19  2  0  0  0  0
 14 30  1  0  0  0  0
 15 18  2  0  0  0  0
 15 31  1  0  0  0  0
 16 17  2  0  0  0  0
 16 32  1  0  0  0  0
 17 33  1  0  0  0  0
 18 19  1  0  0  0  0
 19 34  1  0  0  0  0
 22 35  1  0  0  0  0
 22 36  1  0  0  0  0
 22 37  1  0  0  0  0
 23 38  1  0  0  0  0
 23 39  1  0  0  0  0
 23 40  1  0  0  0  0
 24 41  1  0  0  0  0
 24 42  1  0  0  0  0
 24 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70413978

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 -0.36
10 0.2
11 0.09
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 0.08
19 -0.15
2 -0.43
20 0.66
21 0.63
22 0.28
23 0.28
24 0.28
25 0.4
28 0.15
29 0.15
3 -0.43
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
4 -0.57
5 -0.57
6 -0.6
7 0.1
8 -0.14
9 0.1

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 4 acceptor
1 5 acceptor
1 6 cation
1 6 donor
6 7 8 12 13 16 17 rings
6 9 11 14 15 18 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
4

> <PUBCHEM_CONFORMER_ID>
04326E9A00000001

> <PUBCHEM_MMFF94_ENERGY>
91.5247

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.522

> <PUBCHEM_SHAPE_FINGERPRINT>
10616163 171 18048315849312998448
10693767 8 18200573823558544135
1100329 8 18336537240145642755
12500047 106 18264204884386303517
12553582 1 18054817021487907734
12633257 1 18189875660897558128
12788726 201 17979929211548078670
12930653 34 17979352285248583308
13140716 1 18260819436586933275
13533116 47 18343865515768612253
13544592 145 18409453582908522093
13583140 156 18057329602714376077
14178342 30 17900815256134386576
14223421 5 18195815299782500154
14931854 50 18119259367674153998
19049666 15 18339366365263104296
19591789 44 18335140873869683371
20600515 1 18124009266632769640
20645477 70 17775015638407512388
20775438 99 18126538315023125591
20832881 197 18267870480070036717
21033648 29 18336255834632707129
21279426 13 18266173925445126285
21521239 73 18342442748202110847
21859007 373 17533470397006431237
22182313 1 18188495808370126563
23419403 2 14725539492220706604
23558518 356 17899129696324573051
23559900 14 18339079397392682060
3004659 81 18043539317948008798
350125 39 18189047608340774405
495365 180 17988634254920203960
5104073 3 18408040728248138273
5309563 4 17255405345277334627
6138700 20 18048600313450589814
633830 44 18340756084185022029
7364860 26 18342175596508905812
7399639 24 17621035799394449331
81228 2 17753331173463928547
9709674 26 18339363088229294846
9981440 41 17768789211291233216

> <PUBCHEM_SHAPE_MULTIPOLES>
459.58
9.02
4.92
1.09
7.33
3.3
0.01
-2.19
-2.85
-3.23
1.36
-0.43
0.08
2.49

> <PUBCHEM_SHAPE_SELFOVERLAP>
973.639

> <PUBCHEM_SHAPE_VOLUME>
257

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$