44484726
  -OEChem-04262422083D

 73 75  0     1  0  0  0  0  0999 V2000
    0.5741   -2.3574    9.0069 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.0611   -1.5322    2.9983 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2052    0.8421    0.4042 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5991    3.3406   -2.0559 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0928    4.0382    1.6419 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5187   -2.8147    2.4962 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9518   -0.3873    2.9480 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1268   -3.0289   -4.8219 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3368    3.5053   -0.7605 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4480   -1.1348    2.2510 N   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1843   -0.7001   -4.9287 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1053   -1.9668   -6.8620 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6324    2.3175    1.0452 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1071    0.8597    0.9953 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6492    2.9732   -0.3554 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9489    0.2435    2.3855 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0322    4.8625   -0.3213 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0422    2.3816    1.6446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5789    2.8391   -1.5836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1550    0.4642   -0.9109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3322    1.4222   -1.9122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2492    4.8856    0.5093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0795    5.7849   -1.5284 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5380   -2.1464    2.3376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3499    1.0342   -3.2550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0020   -0.8829   -1.2460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6001   -1.7648    4.6924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1751   -0.3095   -3.5891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0028   -1.2659   -2.5871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6201   -0.6852    5.5753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2172   -3.0279    5.1438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2570   -0.8683    6.9095 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1460   -3.2111    6.4780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0383   -1.9952   -5.4653 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1261   -2.1314    7.3608 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0134   -3.1508   -7.6814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8211   -3.0102   -8.9483 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4755   -3.4224   -8.0108 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9842    2.9028    1.7021 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8174    0.2459    0.4215 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3593    3.8088   -0.3900 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0068    2.2591   -1.1057 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8928    0.2405    2.9392 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2492    0.8498    2.9706 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8555    5.2093    0.3156 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7395    1.7500    1.0840 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0530    2.0620    2.6904 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4264    3.4075    1.6264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1347    4.5601   -0.0426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4392    5.9011    0.8740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1134    6.8289   -1.1964 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7889    5.6769   -2.1878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9793    5.6192   -2.1266 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1446   -3.1499    2.1533 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0270   -2.1162    3.3150 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2855   -1.9466    1.5632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4968    1.7761   -4.0368 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1113   -1.6398   -0.4764 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1274   -2.3232   -2.7696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9163    4.0936    2.1559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9107    0.3077    5.2442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1901   -3.8816    4.4728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3170    0.0486   -5.6041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2762   -0.0177    7.5860 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4434   -4.2007    6.8156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1674   -1.0641   -7.3231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3729   -4.0020   -7.1079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4797   -2.1665   -9.5585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8737   -2.8332   -8.7015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7638   -3.9177   -9.5581 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0652   -3.5563   -7.0973 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9180   -2.5892   -8.5682 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5788   -4.3300   -8.6145 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 35  1  0  0  0  0
  2  6  2  0  0  0  0
  2  7  2  0  0  0  0
  2 10  1  0  0  0  0
  2 27  1  0  0  0  0
  3 14  1  0  0  0  0
  3 20  1  0  0  0  0
  4 19  2  0  0  0  0
  5 22  1  0  0  0  0
  5 60  1  0  0  0  0
  8 34  2  0  0  0  0
  9 15  1  0  0  0  0
  9 17  1  0  0  0  0
  9 19  1  0  0  0  0
 10 16  1  0  0  0  0
 10 24  1  0  0  0  0
 11 28  1  0  0  0  0
 11 34  1  0  0  0  0
 11 63  1  0  0  0  0
 12 34  1  0  0  0  0
 12 36  1  0  0  0  0
 12 66  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 18  1  0  0  0  0
 13 39  1  0  0  0  0
 14 16  1  0  0  0  0
 14 40  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 22  1  0  0  0  0
 17 23  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 18 47  1  0  0  0  0
 18 48  1  0  0  0  0
 19 21  1  0  0  0  0
 20 21  2  0  0  0  0
 20 26  1  0  0  0  0
 21 25  1  0  0  0  0
 22 49  1  0  0  0  0
 22 50  1  0  0  0  0
 23 51  1  0  0  0  0
 23 52  1  0  0  0  0
 23 53  1  0  0  0  0
 24 54  1  0  0  0  0
 24 55  1  0  0  0  0
 24 56  1  0  0  0  0
 25 28  2  0  0  0  0
 25 57  1  0  0  0  0
 26 29  2  0  0  0  0
 26 58  1  0  0  0  0
 27 30  2  0  0  0  0
 27 31  1  0  0  0  0
 28 29  1  0  0  0  0
 29 59  1  0  0  0  0
 30 32  1  0  0  0  0
 30 61  1  0  0  0  0
 31 33  2  0  0  0  0
 31 62  1  0  0  0  0
 32 35  2  0  0  0  0
 32 64  1  0  0  0  0
 33 35  1  0  0  0  0
 33 65  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 36 67  1  0  0  0  0
 37 68  1  0  0  0  0
 37 69  1  0  0  0  0
 37 70  1  0  0  0  0
 38 71  1  0  0  0  0
 38 72  1  0  0  0  0
 38 73  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
44484726

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
43
1 -0.18
10 -0.85
11 -0.55
12 -0.73
14 0.28
15 0.3
16 0.36
17 0.3
19 0.54
2 1.45
20 0.08
21 0.09
22 0.28
24 0.36
25 -0.15
26 -0.15
27 -0.01
28 0.12
29 -0.15
3 -0.36
30 -0.15
31 -0.15
32 -0.15
33 -0.15
34 0.69
35 0.18
36 0.3
4 -0.57
5 -0.68
57 0.15
58 0.15
59 0.15
6 -0.65
60 0.4
61 0.15
62 0.15
63 0.37
64 0.15
65 0.15
66 0.37
7 -0.65
8 -0.57
9 -0.66

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 11 donor
1 12 donor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 5 donor
1 6 acceptor
1 7 acceptor
1 8 acceptor
3 36 37 38 hydrophobe
6 20 21 25 26 28 29 rings
6 27 30 31 32 33 35 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
38

> <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>
3

> <PUBCHEM_CONFORMER_ID>
02A6C87600000001

> <PUBCHEM_MMFF94_ENERGY>
102.8571

> <PUBCHEM_FEATURE_SELFOVERLAP>
60.966

> <PUBCHEM_SHAPE_FINGERPRINT>
10100884 174 15597133685335312979
10411042 1 15744345166472347077
10675989 125 15737885690442413397
11115154 58 15597977019131462669
11135609 149 14588877249271624660
11297750 10 15091315489900720028
11497681 19 15602480614348704826
11552529 35 15172949722572946657
11607047 74 14802809316570707279
11621639 148 15165626082100280843
131258 43 15889026620311523784
13248334 5 15377023719200805821
13540713 5 16607645369911857620
13631057 29 15599666929685416979
13782708 43 15249511062362696170
14068700 675 15741812918284551762
14068700 686 15608677487858531026
14394314 77 15818938183080049911
14856354 85 15394193525476255456
15876981 60 15961930718260227424
15968369 26 14938486766457816557
16991971 28 15814433530954023934
16992752 21 16105764500015325330
16993427 108 15600790733711619542
20771845 65 15745754818084316789
21796203 349 17109526296153849247
23523766 6 15667785046839191668
23523788 1 15683559852365469194
255183 451 15455548576271144621
3627633 1 15602480614232594724
44280117 145 15748851970262008962
4461854 278 15892408795700437814
497634 4 15530707712333452200
57527293 21 15240235324403344314
6004065 56 15595443795817934823
6057620 51 15885368446310536955
6673363 416 16250445962381062728
6700243 42 16619195821724510496
9962374 69 15308901255883058222

> <PUBCHEM_SHAPE_MULTIPOLES>
732.6
20.36
7.28
1.55
6.01
10.22
0.74
-40.69
-0.07
5.76
-0.6
-0.58
0.92
-1.22

> <PUBCHEM_SHAPE_SELFOVERLAP>
1507.644

> <PUBCHEM_SHAPE_VOLUME>
422.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$