60187345
  -OEChem-04262420353D

 66 70  0     1  0  0  0  0  0999 V2000
    1.9968    4.9562   -0.3155 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2348    4.2667    0.9222 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8721   -1.2794   -1.2257 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1124   -1.5259    0.8754 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6948    2.6256    0.4601 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5442    0.9189   -0.5673 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6089   -0.1527   -0.1658 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2557    1.3619   -0.0971 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0486    2.1072   -0.4527 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6258    3.2038    0.5456 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2150    0.9619   -1.1944 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4123    1.4047   -0.2729 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6632    4.6311    0.0586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9547    3.1404    0.5185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0303    2.1611    0.0681 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3153    1.3541   -1.3348 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7413    0.8219    0.9509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3173   -0.2633   -0.6872 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5474    0.7207   -1.1728 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9734    0.1885    1.1128 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8765    0.1376    0.0509 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5007   -1.7238    0.5260 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9687   -2.3856   -0.7670 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4078   -2.9059    1.4867 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2505   -3.7330   -0.8075 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8934   -4.0687    0.6402 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1388   -0.5107    0.2170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6159   -1.1494   -0.1342 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2000   -1.0557    0.3564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8836   -0.8434    0.3608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3393   -2.4363   -0.5961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8748   -1.8241    0.3936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3305   -3.4169   -0.5631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5983   -3.1110   -0.0683 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0780   -2.5765    0.8790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1571    0.5984    0.6852 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9705    2.4965   -1.4842 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0420    3.0978    1.5549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2588    1.6943   -2.0093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9343   -0.0041   -1.6230 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3444    5.3247    0.8432 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0320    4.7840   -0.8239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6067    1.9122    0.9643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6800    2.6637   -0.6559 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0718    1.8045   -2.2932 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0508    0.8513    1.7890 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9911    5.8803   -0.6181 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2409    0.6896   -2.0099 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2155   -0.2612    2.0728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9183    0.7484    0.1799 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2357   -0.9915    0.8779 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7681   -1.7900   -1.6638 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0511   -2.5594   -0.7185 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4094   -3.1529    1.8610 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7664   -2.7185    2.3542 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8805   -4.5053   -1.2606 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3369   -3.6624   -1.4092 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8063   -4.1657    0.7424 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3368   -5.0177    0.9586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1067    0.1576    0.7228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3835   -2.7628   -0.9785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1145   -4.4203   -0.9193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3204   -3.9203   -0.0709 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3071   -2.9160   -0.1368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7739   -3.4003    1.5337 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0032   -2.1635    1.2940 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 47  1  0  0  0  0
  2 14  2  0  0  0  0
  3 18  2  0  0  0  0
  4 32  1  0  0  0  0
  4 35  1  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  5 14  1  0  0  0  0
  6 11  1  0  0  0  0
  6 15  1  0  0  0  0
  6 18  1  0  0  0  0
  7 18  1  0  0  0  0
  7 28  1  0  0  0  0
  7 50  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 36  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
  9 37  1  0  0  0  0
 10 13  1  0  0  0  0
 10 38  1  0  0  0  0
 11 39  1  0  0  0  0
 11 40  1  0  0  0  0
 12 16  2  0  0  0  0
 12 17  1  0  0  0  0
 13 41  1  0  0  0  0
 13 42  1  0  0  0  0
 14 15  1  0  0  0  0
 15 43  1  0  0  0  0
 15 44  1  0  0  0  0
 16 19  1  0  0  0  0
 16 45  1  0  0  0  0
 17 20  2  0  0  0  0
 17 46  1  0  0  0  0
 19 21  2  0  0  0  0
 19 48  1  0  0  0  0
 20 21  1  0  0  0  0
 20 49  1  0  0  0  0
 21 27  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 29  1  0  0  0  0
 22 51  1  0  0  0  0
 23 25  1  0  0  0  0
 23 52  1  0  0  0  0
 23 53  1  0  0  0  0
 24 26  1  0  0  0  0
 24 54  1  0  0  0  0
 24 55  1  0  0  0  0
 25 26  1  0  0  0  0
 25 56  1  0  0  0  0
 25 57  1  0  0  0  0
 26 58  1  0  0  0  0
 26 59  1  0  0  0  0
 27 29  3  0  0  0  0
 28 30  2  0  0  0  0
 28 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 60  1  0  0  0  0
 31 33  2  0  0  0  0
 31 61  1  0  0  0  0
 32 34  2  0  0  0  0
 33 34  1  0  0  0  0
 33 62  1  0  0  0  0
 34 63  1  0  0  0  0
 35 64  1  0  0  0  0
 35 65  1  0  0  0  0
 35 66  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60187345

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
41
1 -0.68
10 0.22
11 0.3
12 -0.11
13 0.28
14 0.57
15 0.36
16 -0.15
17 -0.15
18 0.69
19 -0.15
2 -0.57
20 -0.15
21 0.07
22 0.2
27 -0.07
28 0.12
29 -0.2
3 -0.57
30 -0.15
31 -0.15
32 0.08
33 -0.15
34 -0.15
35 0.28
4 -0.36
45 0.15
46 0.15
47 0.4
48 0.15
49 0.15
5 -0.51
50 0.37
6 -0.66
60 0.15
61 0.15
62 0.15
63 0.15
7 -0.55
8 0.22
9 0.11

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 acceptor
1 1 donor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 7 donor
4 5 8 9 10 rings
5 22 23 24 25 26 rings
6 12 16 17 19 20 21 rings
6 28 30 31 32 33 34 rings
6 5 6 8 11 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
35

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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>
039662D100000001

> <PUBCHEM_MMFF94_ENERGY>
103.1533

> <PUBCHEM_FEATURE_SELFOVERLAP>
56.129

> <PUBCHEM_SHAPE_FINGERPRINT>
10100884 174 18334573539056080882
10209105 3 18410289186598605815
10258705 36 17826244170791651355
10411042 1 18410575093301408768
10930396 42 14908180846464047363
11607047 74 18189903205140571036
11672396 167 18269549607016633503
117089 54 18410579453036047098
12013929 27 18114462259078189454
12013929 94 18341614790535488534
12539747 164 18337113341384168601
13248334 5 18049723219945042612
13692115 27 18408037403432351732
13782708 43 18115580608437247823
13947947 140 18261109651727366206
14347424 109 17987239022626751241
14359421 15 17676763197676908506
14664723 55 8214145196377504238
15152005 304 18410866481353198198
15198563 99 16370992006809509919
15347591 1 18410573981274456148
15419008 145 18272379668563209577
15467298 65 17901658268812544090
15684393 108 18187368766139173014
15773216 30 18190465059708572188
15779827 34 17345205398308857310
16067689 68 17775014453165499715
19301679 30 18342462500255596910
19303781 99 18341037592787917158
19841028 212 18335701671870351274
2026 5 18261108556484708691
208703 8 18409443683319868058
20982279 24 17968674760528597691
21057603 238 18113610154867221623
21130935 74 18051694640804928971
23522609 53 18048349840392145885
23523787 8 15068341224597907944
23523788 1 17775011129356276230
23569943 247 18409450328231192995
25242607 90 18343292691463935482
25269216 80 15719387335803318351
255183 451 18335138713533178436
406291 66 18334855000857355370
44280117 145 18337954460175802564
4461854 278 17918273169302856070
4756326 101 13326586116749663427
4760202 70 18187096057828737612
54039377 194 18408042913996120742
5470011 282 17821730555104347414
5718773 13 18410853257385107822
57303763 176 18272086051977683629
57527293 21 17202752843258779604
57527295 17 16009295501647285636
6057620 51 18334018281873492836
636775 8 18411985733309069118
9896288 288 18129100009321513481

> <PUBCHEM_SHAPE_MULTIPOLES>
681.86
31.27
6.21
1.11
3.34
3.44
0.03
-55.54
-5.63
-1.78
-0.63
-0.8
-0.2
-0.83

> <PUBCHEM_SHAPE_SELFOVERLAP>
1466.472

> <PUBCHEM_SHAPE_VOLUME>
372.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$