60258824
  -OEChem-04262420223D

 42 43  0     0  0  0  0  0  0999 V2000
    3.4045    1.5065    0.0804 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.8171    1.7889   -1.2885 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7320    2.5443    0.8505 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0929   -2.3350    0.8683 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0375   -0.8210   -0.5871 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7664    0.9695    0.9621 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1945    1.6262    1.1433 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1450   -3.3643    0.0646 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7339   -2.1595    0.0691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4744   -3.1651   -0.6804 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3778    0.0944    0.0775 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6629   -1.9700   -0.9539 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6267   -1.2218    1.0962 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4849   -0.8432   -0.9498 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4487   -0.0950    1.1006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3115   -2.0684   -0.0405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6214    0.4198   -0.2406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2541    1.6047   -0.8688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5877    0.4837    0.7504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8558    2.8003   -0.4920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2194    1.6214   -1.9459 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5508   -0.1740    0.4744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8116    2.7577    0.5101 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3906   -4.2106   -0.3845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3504   -3.6668    1.1002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0565   -4.0936   -0.6565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2945   -2.9297   -1.7362 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7546   -2.6924   -1.7607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0879   -1.3587    1.9036 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2028   -0.7173   -1.7554 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3523    0.6183    1.9142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3432   -0.7859   -1.3286 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7830    1.1239    1.9777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9539   -0.3672    1.3057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5962    3.7449   -0.9576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0564    2.6321   -2.3361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5308    0.9959   -2.7890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2583    1.2646   -1.5619 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5982   -0.1917   -0.6171 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1231   -1.1083    0.8464 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5727   -0.0871    0.8546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3106    3.6627    0.8406 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  6  1  0  0  0  0
  1 11  1  0  0  0  0
  4 16  2  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  5 32  1  0  0  0  0
  6 22  1  0  0  0  0
  6 33  1  0  0  0  0
  7 19  2  0  0  0  0
  7 23  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
 10 16  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 14  2  0  0  0  0
 11 15  1  0  0  0  0
 12 14  1  0  0  0  0
 12 28  1  0  0  0  0
 13 15  2  0  0  0  0
 13 29  1  0  0  0  0
 14 30  1  0  0  0  0
 15 31  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 34  1  0  0  0  0
 20 23  2  0  0  0  0
 20 35  1  0  0  0  0
 21 36  1  0  0  0  0
 21 37  1  0  0  0  0
 21 38  1  0  0  0  0
 22 39  1  0  0  0  0
 22 40  1  0  0  0  0
 22 41  1  0  0  0  0
 23 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60258824

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 1.45
10 0.06
11 -0.01
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 0.57
17 0.12
18 -0.14
19 0.16
2 -0.65
20 -0.15
21 0.14
22 0.36
23 0.16
28 0.15
29 0.15
3 -0.65
30 0.15
31 0.15
32 0.37
33 0.42
34 0.15
35 0.15
4 -0.57
42 0.15
5 -0.55
6 -0.91
7 -0.62
8 0.14
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 donor
1 6 donor
1 7 acceptor
6 7 17 18 19 20 23 rings
6 9 11 12 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
3

> <PUBCHEM_CONFORMER_ID>
03977A0800000001

> <PUBCHEM_MMFF94_ENERGY>
48.1492

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.615

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 18266756696234313653
10498660 4 18336259120070912735
10670039 82 18263376948210070668
11370993 70 18340485569394943249
11595378 159 17827610837562611856
12107183 9 18264195934349751106
12173636 292 18413106156594285589
12403259 226 17912357938193815858
12403260 363 18267573788309065422
12422481 6 17974537271176458482
12633257 1 18336819797596127224
128993 33 18337670789684196629
13140716 1 18337389327313287242
13583140 156 16805871914662320816
13965767 371 17969781878178710285
14142880 1 18335697273902896319
14251751 93 18336817676130215890
14251757 17 18201731604749083574
14713325 29 18266462186179897082
14955137 171 17760937642335036003
15021287 119 17095511899972129940
151778 21 18195537982492738505
19930381 70 18195528082857014825
20621476 13 17760919641789221925
21524375 3 18334571352231164434
21864079 5 18267862775093763037
22182937 141 18413673512978411257
238 59 17686871970601708205
350125 39 18410854360717267627
5048184 11 18340205198325262301
6287921 2 18263381255597934133
7064713 232 18409171016915419509
7808743 9 18409735088060935712
9925002 15 16832623358925915670

> <PUBCHEM_SHAPE_MULTIPOLES>
444.63
8.71
4.02
1.28
5.47
1.58
0.24
-6.35
-1.96
-2.26
0.29
-0.06
-0.36
0.26

> <PUBCHEM_SHAPE_SELFOVERLAP>
920.428

> <PUBCHEM_SHAPE_VOLUME>
254.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$