67976517
  -OEChem-05082402333D

 60 64  0     0  0  0  0  0  0999 V2000
    6.4673   -0.3616   -1.2675 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0686   -2.4906   -2.0630 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4470    0.9833   -0.0701 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0078    1.5252   -0.0818 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4278    2.9801    0.0799 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0717    1.6524    0.2618 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8712   -0.3439    0.0876 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5945   -0.3521    1.6591 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3143   -1.6086    1.2662 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0092   -1.6906    2.0023 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9469    0.4846    0.6051 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6748    0.9529   -0.4888 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5928    0.7964    0.7267 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9664    1.5762   -0.2455 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0485    1.7329   -1.4610 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6942    2.0445   -1.3394 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5660    1.8988   -0.1201 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0901    0.6438   -0.6430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6195    1.6819    0.0512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0638    3.1220   -0.0269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4636   -0.3960   -0.1163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8824    0.9735    0.1348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3261    0.9763    0.3459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6594   -1.0224   -0.0436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5028    1.9578    0.4378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7141   -2.5013   -0.0776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4039    2.8605    1.6687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6534    2.7959   -0.8330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4133   -3.1726   -1.0807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0527   -3.2241    0.9152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4512   -4.5669   -1.0909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0905   -4.6185    0.9049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7898   -5.2898   -0.0980 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0284    0.1983    2.4913 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2165   -1.8632    1.8098 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2914   -1.9794    0.2494 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1499   -2.0562    1.4528 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0350   -2.0014    3.0400 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0328    0.4401    1.5893 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6046    2.1031   -2.3185 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2223    2.6514   -2.1085 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3924    4.1020   -0.0298 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4792   -0.9193   -0.2211 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7174    2.3546    0.4263 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0057    1.3617   -0.1639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3378    0.3261    1.2295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4676    0.3326   -0.5313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4158    1.3568    0.5427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0592    2.6677    0.2824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2826    2.2645    2.5793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3180    3.4541    1.7804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5647    3.5601    1.6040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7401    2.1522   -1.7147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5571    3.4127   -0.7813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8016    3.4668   -0.9844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5066   -2.7213    1.7099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9919   -5.1038   -1.8658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5766   -5.1816    1.6785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8195   -6.3754   -0.1057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4931   -3.1266   -2.6640 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  2  0  0  0  0
  2 29  1  0  0  0  0
  2 60  1  0  0  0  0
  3 17  1  0  0  0  0
  3 19  1  0  0  0  0
  3 21  1  0  0  0  0
  4 18  1  0  0  0  0
  4 44  1  0  0  0  0
  4 45  1  0  0  0  0
  5 19  2  0  0  0  0
  5 20  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  6 49  1  0  0  0  0
  7 22  2  0  0  0  0
  7 24  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 34  1  0  0  0  0
  9 10  1  0  0  0  0
  9 35  1  0  0  0  0
  9 36  1  0  0  0  0
 10 37  1  0  0  0  0
 10 38  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 15  1  0  0  0  0
 12 18  1  0  0  0  0
 13 14  2  0  0  0  0
 13 39  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 16  2  0  0  0  0
 15 40  1  0  0  0  0
 16 41  1  0  0  0  0
 17 20  2  0  0  0  0
 19 22  1  0  0  0  0
 20 42  1  0  0  0  0
 21 24  2  0  0  0  0
 21 43  1  0  0  0  0
 23 25  1  0  0  0  0
 23 46  1  0  0  0  0
 23 47  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 25 48  1  0  0  0  0
 26 29  1  0  0  0  0
 26 30  2  0  0  0  0
 27 50  1  0  0  0  0
 27 51  1  0  0  0  0
 27 52  1  0  0  0  0
 28 53  1  0  0  0  0
 28 54  1  0  0  0  0
 28 55  1  0  0  0  0
 29 31  2  0  0  0  0
 30 32  1  0  0  0  0
 30 56  1  0  0  0  0
 31 33  1  0  0  0  0
 31 57  1  0  0  0  0
 32 33  2  0  0  0  0
 32 58  1  0  0  0  0
 33 59  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
67976517

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
69
39
21
37
55
27
10
71
57
63
17
43
15
74
45
9
62
24
33
52
34
35
47
28
32
54
13
61
59
53
66
40
48
60
22
51
49
26
50
38
58
25
73
70
65
4
56
67
18
30
23
19
36
44
46
41
11
68
29
14
20
64
2
16
6
72
42
7
31
8
3
12
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
48
1 -0.57
10 -0.2
11 -0.03
12 0.09
13 -0.15
14 0.05
15 -0.15
16 -0.15
17 -0.2
18 0.54
19 0.1
2 -0.53
20 0.08
21 -0.18
22 0.58
23 0.37
24 0.14
26 0.03
29 0.08
3 0.33
30 -0.15
31 -0.15
32 -0.15
33 -0.15
34 0.1
35 0.1
36 0.1
37 0.1
38 0.1
39 0.15
4 -0.8
40 0.15
41 0.15
42 0.15
43 0.15
44 0.37
45 0.37
49 0.4
5 -0.57
56 0.15
57 0.15
58 0.15
59 0.15
6 -0.82
60 0.45
7 -0.62
8 -0.07
9 -0.2

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 acceptor
1 2 donor
1 4 donor
1 6 donor
3 25 27 28 hydrophobe
3 3 5 19 cation
3 6 7 22 cation
5 3 5 17 19 20 rings
6 11 12 13 14 15 16 rings
6 26 29 30 31 32 33 rings
6 3 7 19 21 22 24 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>
12

> <PUBCHEM_CONFORMER_ID>
040D3D4500000001

> <PUBCHEM_MMFF94_ENERGY>
100.8214

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.974

> <PUBCHEM_SHAPE_FINGERPRINT>
10050765 1 18124035895146005540
102385 1 17908706477411477681
11719270 70 18337668595430999809
11796584 16 18342745143742869796
11991303 11 18334862744682825527
12553582 1 18191583262569211962
13583140 156 14043814111881434174
13726171 33 17910144578285279812
14028597 1 17630888188801400721
14394314 77 18408885148414401624
14400156 350 18117832206324894445
14725015 67 17909841933324694214
14790565 3 18410857625478007465
14856354 85 16805333223016737265
14866123 147 18339646767025758427
15131766 46 15505224572176559356
15250474 111 18262224625896764906
15420108 30 18129090127466642603
15484559 13 15223656888596624036
15927050 60 18412546492328555007
16090146 7 18198926767207463729
16628084 112 18260816078112814199
16728300 4 17390208352743856491
19319366 153 17676482809648098834
21133410 171 17259286505892406554
21133665 82 18269285582016500510
21703447 108 17623560260996642209
23516275 137 18046931306470849802
23559900 14 18201437021569517816
23569917 315 18341895156899447335
3178227 256 18338248107047567689
3383291 50 18339645646039223019
38695281 34 18338515240916849729
4017518 198 18271251525528326166
4073 2 18268710679385657608
4408954 64 16304056113932742715
463206 1 18334851762351319962
5309563 4 17689718983947890098
5385378 56 18196385715223110329
59025328 239 16406728591217413703
59755656 520 18342175549185177205
6669772 16 18271534083216356743
6679774 75 18187633670873800995
6691757 9 18202013130806329537

> <PUBCHEM_SHAPE_MULTIPOLES>
642.48
15.3
6.02
1.43
4.27
9.36
-0.09
-12.06
-1.27
-8.26
0.56
0.68
0.46
-3.2

> <PUBCHEM_SHAPE_SELFOVERLAP>
1413.189

> <PUBCHEM_SHAPE_VOLUME>
348.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$