70019110
  -OEChem-04262423193D

 63 67  0     0  0  0  0  0  0999 V2000
    4.2633    0.8170   -1.1933 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6535    0.5738    0.2332 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8909   -0.2390    0.1465 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2777    1.2365    0.0519 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9634   -2.3470    0.5517 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3971   -2.7227    0.2459 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8192   -0.5053    0.0996 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5277    1.6149    0.7913 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3912   -0.3011   -0.6889 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    0.9992    1.5448 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5668   -0.9794    0.0158 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4969    0.0457    0.6548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6555   -0.1664   -1.1116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6455   -0.0007    1.3873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4781    1.1256   -1.1711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4669    1.2846    1.2691 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5057    1.1779   -0.4429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7640   -1.0696    0.1761 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3599    0.1839   -0.5471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6212    0.8783    0.0631 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4776   -0.5484   -0.1768 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5610   -1.4407   -0.1249 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0101    0.3741   -0.8590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0830   -0.1204   -0.7943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5071    1.5183    0.9298 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6608    0.7899   -0.5658 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8197   -0.9554   -0.4711 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9296    1.2480   -0.9066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4309   -0.4791   -0.7847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8549    1.1595    0.9392 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1441   -3.1062    0.5640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3169    0.1607    0.0821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6977   -0.2068    0.0917 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9001    2.2774   -0.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9647    2.2363    1.4985 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7467   -1.0960   -1.0780 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7630    0.2664   -1.5525 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3394    0.4571    2.4249 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3678    1.7934    1.9118 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1274   -1.5889   -0.7020 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1886   -1.6614    0.7880 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0078    0.6162   -0.1306 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2712   -0.4619    1.2402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2926   -1.0541   -1.1861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9784   -0.1835   -1.9745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9598    0.0928    2.2380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3044   -0.8564    1.5801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7972    1.9853   -1.2217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0864    1.1690   -2.0819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0737    1.4183    2.1713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7929    2.1489    1.2132 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7675    1.5810   -1.4302 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1306    2.0369    0.1305 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0977   -0.1376    0.4701 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6415   -0.6909   -1.1417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4325   -0.6480   -1.4830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1707    2.3088    1.5956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1649    1.4951   -0.6070 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6483   -1.6604   -0.4561 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0695    2.2827   -1.2058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7764   -1.2599   -1.4582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5340    1.6696    1.6183 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0188   -4.1400    0.8618 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  1 23  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  2 17  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  3 18  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  4 20  1  0  0  0  0
  5 18  2  0  0  0  0
  5 31  1  0  0  0  0
  6 22  1  0  0  0  0
  6 31  2  0  0  0  0
  7 33  3  0  0  0  0
  8 10  1  0  0  0  0
  8 34  1  0  0  0  0
  8 35  1  0  0  0  0
  9 11  1  0  0  0  0
  9 36  1  0  0  0  0
  9 37  1  0  0  0  0
 10 12  1  0  0  0  0
 10 38  1  0  0  0  0
 10 39  1  0  0  0  0
 11 12  1  0  0  0  0
 11 40  1  0  0  0  0
 11 41  1  0  0  0  0
 12 42  1  0  0  0  0
 12 43  1  0  0  0  0
 13 15  1  0  0  0  0
 13 44  1  0  0  0  0
 13 45  1  0  0  0  0
 14 16  1  0  0  0  0
 14 46  1  0  0  0  0
 14 47  1  0  0  0  0
 15 48  1  0  0  0  0
 15 49  1  0  0  0  0
 16 50  1  0  0  0  0
 16 51  1  0  0  0  0
 17 19  1  0  0  0  0
 17 52  1  0  0  0  0
 17 53  1  0  0  0  0
 18 21  1  0  0  0  0
 19 54  1  0  0  0  0
 19 55  1  0  0  0  0
 20 24  2  0  0  0  0
 20 25  1  0  0  0  0
 21 22  2  0  0  0  0
 21 26  1  0  0  0  0
 22 27  1  0  0  0  0
 23 27  2  0  0  0  0
 23 28  1  0  0  0  0
 24 29  1  0  0  0  0
 24 56  1  0  0  0  0
 25 30  2  0  0  0  0
 25 57  1  0  0  0  0
 26 28  2  0  0  0  0
 26 58  1  0  0  0  0
 27 59  1  0  0  0  0
 28 60  1  0  0  0  0
 29 32  2  0  0  0  0
 29 61  1  0  0  0  0
 30 32  1  0  0  0  0
 30 62  1  0  0  0  0
 31 63  1  0  0  0  0
 32 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70019110

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
37
1 -0.36
13 0.37
14 0.37
15 0.37
16 0.37
17 0.27
18 0.41
19 0.28
2 -0.81
20 0.1
22 0.31
23 0.08
24 -0.15
25 -0.15
26 -0.15
27 -0.15
28 -0.15
29 -0.15
3 -0.84
30 -0.15
31 0.47
32 0.07
33 0.48
4 -0.84
5 -0.62
56 0.15
57 0.15
58 0.15
59 0.15
6 -0.62
60 0.15
61 0.15
62 0.15
63 0.15
7 -0.56
8 0.27
9 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 acceptor
1 2 cation
1 4 cation
1 7 acceptor
3 3 5 18 cation
3 5 6 31 cation
6 2 8 9 10 11 12 rings
6 20 24 25 29 30 32 rings
6 21 22 23 26 27 28 rings
6 3 4 13 14 15 16 rings
6 5 6 18 21 22 31 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <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>
042C682600000003

> <PUBCHEM_MMFF94_ENERGY>
114.4733

> <PUBCHEM_FEATURE_SELFOVERLAP>
56

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 17894631439604883338
10165383 225 18335421270271305223
10429389 143 16558743547559443040
10595046 47 18338240350473293529
10674148 151 12391511975597157727
10883706 142 18131351903919527596
11211813 89 12319736969058732639
11409948 35 14274002309233933056
11443803 9 18273495680226403390
11476731 38 12535631574926088956
12013929 2 12757145779773425901
12013929 94 18131351935008185207
12144603 126 9511462225300423973
12236239 1 18130230350973216989
12592606 108 9007051349775561737
12664476 115 16630524029832854841
12741549 16 17167860868333070765
12838862 33 18335130994822481981
13740195 50 18343584079451693779
14251764 46 18411138039301948668
14344974 52 17489863869238590617
15064986 266 14045479833448005229
15247644 1 17313105254618244955
15301273 46 12396297067375443180
15347591 1 17973450085999313068
15684393 108 12823303373406718452
15840311 113 17530970224304068948
16992752 21 9655578521968699578
18335252 98 17489594450583148999
19301679 30 15792278295525697504
21150785 3 15195566801974845028
21403212 168 18186519900049124378
21591340 7 18410573994100211842
21792934 111 18260828220555013884
22164985 6 12895067393602922696
22224240 67 18334296469791642365
24893992 56 18412544348701284025
335352 9 18334301972557294164
3525247 94 18411980260788017234
395649 100 18201152252442484543
4325135 7 18411140234731649261
5028188 123 16057158411979172733
5381727 24 18408604768548336579
54039377 194 9583514322033550721
5470011 282 14117523138757947956
5758199 1 18411140225434969055
6081469 158 13551189991608657855
6523845 18 18260261962474272677
67123 10 17775284962747311612
9663363 56 17748543737561667237

> <PUBCHEM_SHAPE_MULTIPOLES>
643.37
36.7
1.94
1.16
23.59
1.34
-0.09
-9.38
-6.96
0.63
-0.47
0.27
-0.27
-0.1

> <PUBCHEM_SHAPE_SELFOVERLAP>
1387.591

> <PUBCHEM_SHAPE_VOLUME>
348.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$