60339047
  -OEChem-04182415263D

 60 64  0     0  0  0  0  0  0999 V2000
    6.3078    1.3782   -0.0510 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0699   -0.1762    0.4536 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0577    0.2920    1.2868 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2646    0.5481    0.0980 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0249   -1.0449   -0.3151 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6789    0.5929    0.9061 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7347    0.2773    2.0682 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2678   -0.2171   -0.3267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7234    0.5381    1.6874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1898    0.0498   -0.7016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4096   -0.4876    0.1916 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9955    1.0137    0.4406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7842   -1.8201    0.0448 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4288    0.6659    0.8096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1441   -2.0558   -0.2155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8723   -2.8850    0.1470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5375    0.2020   -0.1530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5571   -3.3771   -0.3685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3124   -4.1954   -0.0104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4866    1.2790   -0.2615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6564   -4.4414   -0.2684 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5192    0.7950   -0.3167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6028    1.1442   -1.0869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2899    2.4572    0.4587 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1533    1.0292   -1.5368 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1181   -0.0328    0.6329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5227    2.1875   -1.1921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2097    3.5006    0.3535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3260    3.3658   -0.4720 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3862    0.4356   -1.8073 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3511   -0.6264    0.3624 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9851   -0.3922   -0.8576 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5761    1.6652    0.6883 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8437   -0.7755    2.3627 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9891    0.8829    2.9466 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8931    0.0233   -1.1931 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3972   -1.2895   -0.1279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3657    0.2056    2.5121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8932    1.6131    1.5503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3081    1.0825   -1.0527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4622   -0.6102   -1.5344 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2159    0.5629    2.2573 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8570    2.0981    0.5377 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8528    0.7772   -0.6198 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5518   -0.4204    0.7018 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6351    0.9535    1.8477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8179   -2.7220    0.3530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6038   -3.5964   -0.5711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6115   -5.0207    0.0690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0083   -5.4615   -0.3923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7795    0.2429   -1.6690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4355    2.5898    1.1180 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6914    1.6730   -2.2802 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6720   -0.2191    1.6053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3908    2.0837   -1.8364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0581    4.4174    0.9158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0421    4.1782   -0.5540 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8801    0.6182   -2.7572 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8209   -1.2660    1.1040 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9458   -0.8531   -1.0677 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 22  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  2 11  1  0  0  0  0
  3  6  1  0  0  0  0
  3 12  1  0  0  0  0
  3 42  1  0  0  0  0
  4 11  2  0  0  0  0
  4 17  1  0  0  0  0
  5 15  1  0  0  0  0
  5 17  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 33  1  0  0  0  0
  7  9  1  0  0  0  0
  7 34  1  0  0  0  0
  7 35  1  0  0  0  0
  8 10  1  0  0  0  0
  8 36  1  0  0  0  0
  8 37  1  0  0  0  0
  9 38  1  0  0  0  0
  9 39  1  0  0  0  0
 10 40  1  0  0  0  0
 10 41  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 43  1  0  0  0  0
 12 44  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  2  0  0  0  0
 14 45  1  0  0  0  0
 14 46  1  0  0  0  0
 15 18  2  0  0  0  0
 16 19  1  0  0  0  0
 16 47  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 18 48  1  0  0  0  0
 19 21  2  0  0  0  0
 19 49  1  0  0  0  0
 20 23  2  0  0  0  0
 20 24  1  0  0  0  0
 21 50  1  0  0  0  0
 22 25  2  0  0  0  0
 22 26  1  0  0  0  0
 23 27  1  0  0  0  0
 23 51  1  0  0  0  0
 24 28  2  0  0  0  0
 24 52  1  0  0  0  0
 25 30  1  0  0  0  0
 25 53  1  0  0  0  0
 26 31  2  0  0  0  0
 26 54  1  0  0  0  0
 27 29  2  0  0  0  0
 27 55  1  0  0  0  0
 28 29  1  0  0  0  0
 28 56  1  0  0  0  0
 29 57  1  0  0  0  0
 30 32  2  0  0  0  0
 30 58  1  0  0  0  0
 31 32  1  0  0  0  0
 31 59  1  0  0  0  0
 32 60  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60339047

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
43
1 -0.36
10 0.37
11 0.41
12 0.27
14 0.28
15 0.31
16 -0.15
17 0.62
18 -0.15
19 -0.15
2 -0.84
21 -0.15
22 0.08
23 -0.15
24 -0.15
25 -0.15
26 -0.15
27 -0.15
28 -0.15
29 -0.15
3 -0.9
30 -0.15
31 -0.15
32 -0.15
4 -0.62
42 0.36
47 0.15
48 0.15
49 0.15
5 -0.62
50 0.15
51 0.15
52 0.15
53 0.15
54 0.15
55 0.15
56 0.15
57 0.15
58 0.15
59 0.15
6 0.27
60 0.15
9 0.37

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 3 cation
1 3 donor
3 2 4 11 cation
3 4 5 17 cation
6 13 15 16 18 19 21 rings
6 2 6 7 8 9 10 rings
6 20 23 24 27 28 29 rings
6 22 25 26 30 31 32 rings
6 4 5 11 13 15 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0398B36700000001

> <PUBCHEM_MMFF94_ENERGY>
104.555

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.924

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 11891328764618454224
10050765 1 18194959866946946336
10165383 225 18411696548976968017
10369192 42 14707204409550177322
10411042 1 17906167710001481807
10864689 126 18201432597895166898
11135926 11 17417822733125262775
11181472 205 18261117310508642636
11200772 48 18409731772319615171
11408170 132 18408608089750761244
11411753 3 17843952861410958920
11621639 183 17459472144583997733
12013929 112 18337677412988277116
12120059 9 17203317906921406694
12841400 136 17203894081084251696
13540713 4 17772735311426153441
13757389 114 18410006646591033021
150020 25 18060421331439609448
15065858 18 18273495694503183608
15152005 290 18410290269257451197
15230672 131 18411412908872822034
15276724 80 17458897146502707108
15419008 91 17988065795373315488
15439362 3 18195245521374683087
1577012 14 17603861218027431720
15890870 6 18338794517098119533
16992610 120 18409451358252801117
1768 4 14562536202255590436
19841028 212 18339642236753477474
20505436 4 17967807215941842531
20721686 146 17387119876976051533
21057603 95 17696201305309942305
21792961 116 17918277545224689417
21814621 53 18059005215933931160
23522609 53 17894635863996418836
23559900 14 18201996655137559339
23576562 1 18262236758367343661
24771750 20 18198337356709929575
249057 3 18411418423178033832
3986486 107 15840982253963956017
4017518 198 18342734101203039495
4107672 100 18409449219195277906
4144715 1 18194396925556618632
44280117 145 18265051525899336118
44389302 135 18261944156813145698
44802255 64 18334573521801468151
44880568 143 18338517564484289720
4625314 4 18411421726862089236
5028188 123 18335425708027459900
5265222 85 18267585900196227850
57527295 17 16701738234354478715
58083652 198 15267057086709842778
58902169 19 17967254226423671260
59682541 35 12035453835356185044
6009941 240 18343866623695685598
6691757 9 18412832378541899721
9831232 110 18272660056828492742
99344 41 18409729565640542806

> <PUBCHEM_SHAPE_MULTIPOLES>
632.75
30.64
4.16
1.3
79.6
4.14
-0.13
-17.21
12.27
-13.51
0.49
1.56
-0.43
-0.04

> <PUBCHEM_SHAPE_SELFOVERLAP>
1381.109

> <PUBCHEM_SHAPE_VOLUME>
340

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$