145864962
  -OEChem-10012102083D

 60 63  0     1  0  0  0  0  0999 V2000
    3.2674   -0.5665    0.4725 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0260    1.7533    0.5404 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4928   -2.7757   -1.4195 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9198   -0.2622   -1.3804 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0306    1.9978   -1.4420 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9026   -3.1885    0.4275 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4999    0.5551   -0.2765 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2993    5.1467    0.7046 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4938   -1.8432    2.2544 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7611    4.3941    0.2475 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6611    2.4500   -0.3402 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6067   -2.7537    1.6688 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1394   -1.5991    2.9663 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1299   -3.4954   -1.6105 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1444   -1.6640   -0.5987 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4962   -0.3673   -1.3279 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6483   -1.7194   -0.2803 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9226    0.8494   -0.6013 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4475    0.6460   -0.2555 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2928   -2.9488    0.5498 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7128    2.1210    0.4313 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7442    1.1631    0.1309 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3444    3.4535    0.6204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5943    1.5409    0.0197 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0984   -2.5695    1.3537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9607    2.8715    0.2086 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0064    3.8337    0.5099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3420   -2.9289    1.0820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3788    3.2427    0.0872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8358    0.9011   -0.4042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3210    2.1451   -0.2385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6998   -0.2500   -0.7211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3613   -2.3400    2.0213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7198   -0.6188    0.1561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4968   -0.9716   -1.8974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5366   -1.7092   -0.1430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3135   -2.0621   -2.1965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3333   -2.4309   -1.3193 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7332   -1.7409    0.3236 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1542   -0.3992   -2.3690 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0604   -1.7444   -1.2084 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5024    1.0646    0.3041 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8780    0.6129   -1.1966 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5954   -2.8420    1.5986 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7896   -3.8427    0.1595 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9656   -2.7241   -2.2350 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2535   -0.2145   -0.4682 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5248    1.8261   -2.2546 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9792    0.1141   -0.0087 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1038    4.1958    0.8542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5839   -2.5819    0.0713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4276   -4.0195    1.1407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2517    5.2937    0.6002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8884   -0.0759    1.0830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7071   -0.6963   -2.5923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7574    3.4032   -0.1716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3275   -1.9936    0.5456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1449   -2.6161   -3.1160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2952   -2.3871    2.2637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8485   -3.8764   -2.4600 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 19  1  0  0  0  0
  2 19  1  0  0  0  0
  2 21  1  0  0  0  0
  3 15  1  0  0  0  0
  3 46  1  0  0  0  0
  4 16  1  0  0  0  0
  4 47  1  0  0  0  0
  5 18  1  0  0  0  0
  5 48  1  0  0  0  0
  6 20  1  0  0  0  0
  6 25  1  0  0  0  0
  7 24  1  0  0  0  0
  7 30  1  0  0  0  0
  8 27  1  0  0  0  0
  8 53  1  0  0  0  0
  9 25  2  0  0  0  0
 10 29  2  0  0  0  0
 11 31  1  0  0  0  0
 11 56  1  0  0  0  0
 12 33  1  0  0  0  0
 12 59  1  0  0  0  0
 13 33  2  0  0  0  0
 14 38  1  0  0  0  0
 14 60  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 39  1  0  0  0  0
 16 18  1  0  0  0  0
 16 40  1  0  0  0  0
 17 20  1  0  0  0  0
 17 41  1  0  0  0  0
 18 19  1  0  0  0  0
 18 42  1  0  0  0  0
 19 43  1  0  0  0  0
 20 44  1  0  0  0  0
 20 45  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  2  0  0  0  0
 22 49  1  0  0  0  0
 23 27  1  0  0  0  0
 23 50  1  0  0  0  0
 24 26  1  0  0  0  0
 25 28  1  0  0  0  0
 26 27  2  0  0  0  0
 26 29  1  0  0  0  0
 28 33  1  0  0  0  0
 28 51  1  0  0  0  0
 28 52  1  0  0  0  0
 29 31  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 34  2  0  0  0  0
 32 35  1  0  0  0  0
 34 36  1  0  0  0  0
 34 54  1  0  0  0  0
 35 37  2  0  0  0  0
 35 55  1  0  0  0  0
 36 38  2  0  0  0  0
 36 57  1  0  0  0  0
 37 38  1  0  0  0  0
 37 58  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
145864962

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
51
1 -0.56
10 -0.57
11 -0.53
12 -0.65
13 -0.57
14 -0.53
15 0.28
16 0.28
17 0.28
18 0.28
19 0.56
2 -0.36
20 0.28
21 0.08
22 -0.15
23 -0.15
24 0.08
25 0.66
26 0.09
27 0.08
28 0.12
29 0.47
3 -0.68
30 0.05
31 0.09
32 0.03
33 0.66
34 -0.15
35 -0.15
36 -0.15
37 -0.15
38 0.08
4 -0.68
46 0.4
47 0.4
48 0.4
49 0.15
5 -0.68
50 0.15
53 0.45
54 0.15
55 0.15
56 0.45
57 0.15
58 0.15
59 0.5
6 -0.43
60 0.45
7 -0.16
8 -0.53
9 -0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
22
1 1 acceptor
1 10 acceptor
1 11 donor
1 12 acceptor
1 13 acceptor
1 14 donor
1 2 acceptor
1 28 anion
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor
1 5 donor
1 7 acceptor
1 8 donor
1 9 acceptor
3 12 13 33 anion
6 1 15 16 17 18 19 rings
6 21 22 23 24 26 27 rings
6 32 34 35 36 37 38 rings
6 7 24 26 29 30 31 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
38

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

> <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>
-1

> <PUBCHEM_CONFORMER_ID>
08B1B90200000004

> <PUBCHEM_MMFF94_ENERGY>
108.8906

> <PUBCHEM_FEATURE_SELFOVERLAP>
112.079

> <PUBCHEM_SHAPE_FINGERPRINT>
10622 236 18191293885016355934
10940486 97 17257355354813679658
11186622 123 18337947888010176168
11513181 2 18268996380040943454
117089 54 18268435818395079271
12124843 1 18333446568799899255
12788726 201 18408601431442767144
1361 2 18054783146410911751
14279260 333 18264487274803601718
14395042 70 12919361442209931074
14681490 219 18411134757651632999
14931854 50 18260543428866382455
15001296 14 18338224981914640300
15250474 111 18192989314612958404
15297060 5 16545783280825343729
15351339 4 18260258629584867931
15361156 5 18337967743496721580
15968369 153 18410856529775635433
15968369 26 18266721645429048608
17138139 8 18408038490395791186
17909252 39 18201995534573367234
19311894 1 18198059184024375317
19319366 153 17681839505992406811
20764821 26 18261965067541722834
20775438 99 17623543746811063647
23559900 14 17899415569569704645
354706 132 17895206441579650126
4112364 45 11099503285818640287
437795 51 18114179779131897971
44344687 77 18265051526390537387
44880168 125 16845576396253701750
463206 1 18410293639777513089
5309563 4 18341890844239728301
563151 248 17986697921082021553
6422251 121 18337379556974462151
66674814 147 18040154020150337068
70251023 43 18199463445283453393
7970288 3 18199463445188625431
86090 222 17824531101356811019

> <PUBCHEM_SHAPE_MULTIPOLES>
699.85
13.07
5.98
1.78
5.15
4.46
0.45
-8.88
-8.84
-2.58
1.39
-0.53
-1.82
-1.11

> <PUBCHEM_SHAPE_SELFOVERLAP>
1525.955

> <PUBCHEM_SHAPE_VOLUME>
375.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$