70174985
  -OEChem-05132416003D

 67 70  0     1  0  0  0  0  0999 V2000
   -2.3386    2.1420   -2.4856 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9069    1.7962    0.9705 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3873    3.2867   -1.4066 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3329    1.5811   -0.4624 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2705   -1.7956    2.9052 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2055    0.6840   -0.6319 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9534    1.4649    1.7167 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5441    1.6380   -0.2486 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1596    1.7158    0.3894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4163    2.7511   -0.4511 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7111    3.0263   -0.8453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6440    1.2670    0.7310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4103   -0.1161    1.3411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3182    2.1411   -1.2575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5011   -0.4665    2.3518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1719    0.9082   -0.9985 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4561   -0.5821   -1.2472 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0279    1.1918   -0.0917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6314   -1.4596    0.0047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7780   -2.9363   -0.2649 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5067    0.7543   -0.0805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0440   -3.4869   -0.4645 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3527   -3.7515   -0.3147 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5986    0.2094   -0.7406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1793   -4.8526   -0.7138 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2175   -5.1171   -0.5641 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7361    1.3657    1.1353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0485   -5.6678   -0.7635 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8775    0.2900   -0.1733 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0113    0.9354    1.0737 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0034   -0.2516   -0.8165 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2820    1.0154    1.6366 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2624   -0.1576   -0.2306 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4015    0.4771    0.9974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5184    0.8985   -1.0621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6874    0.7278    0.4073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2312    2.0765    1.4232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0067    3.5525    0.1737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4881    3.0577   -1.6153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9505    3.7771   -0.0831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7042    2.0147    1.5320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6115    1.2807    0.2141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3217    2.7799   -2.2907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3867   -0.8681    0.5422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4368   -0.1498    1.8445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4264    1.6317    0.5483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4833   -0.4476    1.8676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5151    0.2679    3.1647 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0509    1.3721   -1.9688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3550   -0.6791   -1.8711 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3621   -1.0025   -1.8462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5049   -1.1121    0.5719 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2223   -1.3176    0.6796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9758   -1.9935    3.6139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3709   -1.8173    3.3837 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1508    0.2203   -1.5356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9321   -2.8613   -0.4298 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3445   -3.3335   -0.1633 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4589   -0.2821   -1.7017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1650   -5.2813   -0.8697 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0980   -5.7518   -0.6035 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9695    1.8232    1.7437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1537   -6.7312   -0.9578 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9056   -0.7503   -1.7783 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4177    1.5074    2.5980 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1300   -0.5774   -0.7304 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3802    0.5552    1.4619 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2 18  2  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  3 43  1  0  0  0  0
  4 14  1  0  0  0  0
  4 16  1  0  0  0  0
  4 46  1  0  0  0  0
  5 15  1  0  0  0  0
  5 54  1  0  0  0  0
  5 55  1  0  0  0  0
  6 18  1  0  0  0  0
  6 21  1  0  0  0  0
  6 56  1  0  0  0  0
  7 27  2  0  0  0  0
  7 30  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 35  1  0  0  0  0
  9 10  1  0  0  0  0
  9 36  1  0  0  0  0
  9 37  1  0  0  0  0
 10 14  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 13  1  0  0  0  0
 12 41  1  0  0  0  0
 12 42  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
 15 47  1  0  0  0  0
 15 48  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 49  1  0  0  0  0
 17 19  1  0  0  0  0
 17 50  1  0  0  0  0
 17 51  1  0  0  0  0
 19 20  1  0  0  0  0
 19 52  1  0  0  0  0
 19 53  1  0  0  0  0
 20 22  2  0  0  0  0
 20 23  1  0  0  0  0
 21 24  2  0  0  0  0
 21 27  1  0  0  0  0
 22 25  1  0  0  0  0
 22 57  1  0  0  0  0
 23 26  2  0  0  0  0
 23 58  1  0  0  0  0
 24 29  1  0  0  0  0
 24 59  1  0  0  0  0
 25 28  2  0  0  0  0
 25 60  1  0  0  0  0
 26 28  1  0  0  0  0
 26 61  1  0  0  0  0
 27 62  1  0  0  0  0
 28 63  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 30 32  2  0  0  0  0
 31 33  1  0  0  0  0
 31 64  1  0  0  0  0
 32 34  1  0  0  0  0
 32 65  1  0  0  0  0
 33 34  2  0  0  0  0
 33 66  1  0  0  0  0
 34 67  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70174985

> <PUBCHEM_CONFORMER_RMSD>
1.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
101
114
56
66
7
51
42
8
91
84
54
12
100
17
69
112
25
113
108
9
116
86
103
119
13
109
41
24
75
96
85
53
94
46
59
93
99
55
19
107
62
52
14
63
81
32
78
43
120
89
33
18
38
30
35
80
88
31
73
22
36
122
111
50
27
118
106
49
5
20
98
74
97
40
47
65
37
23
123
71
117
48
79
57
39
10
82
87
6
58
16
105
76
61
29
11
15
95
21
115
70
92
34
45
67
3
77
44
60
102
110
104
26
4
68
28
64
90
2
72
83
121

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
44
1 -0.57
10 0.33
11 0.27
14 0.57
15 0.27
16 0.36
18 0.57
19 0.14
2 -0.57
20 -0.14
21 0.12
22 -0.15
23 -0.15
24 -0.15
25 -0.15
26 -0.15
27 0.16
28 -0.15
3 -0.9
30 0.31
31 -0.15
32 -0.15
33 -0.15
34 -0.15
4 -0.73
43 0.36
46 0.37
5 -0.99
54 0.36
55 0.36
56 0.37
57 0.15
58 0.15
59 0.15
6 -0.55
60 0.15
61 0.15
62 0.15
63 0.15
64 0.15
65 0.15
66 0.15
67 0.15
7 -0.62

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
13

> <PUBCHEM_PHARMACOPHORE_FEATURES>
13
1 1 acceptor
1 2 acceptor
1 3 cation
1 3 donor
1 4 donor
1 5 cation
1 5 donor
1 6 donor
1 7 acceptor
5 3 8 9 10 11 rings
6 20 22 23 25 26 28 rings
6 29 30 31 32 33 34 rings
6 7 21 24 27 29 30 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
6

> <PUBCHEM_CONFORMER_ID>
042EC90900000001

> <PUBCHEM_MMFF94_ENERGY>
81.7122

> <PUBCHEM_FEATURE_SELFOVERLAP>
66.004

> <PUBCHEM_SHAPE_FINGERPRINT>
102385 1 17978784941723661516
10815517 723 18268425914432421455
10940486 97 18261956349333566892
11007060 377 18201703072975478557
11135926 11 18409725128960061901
11136131 41 18189047599893732515
11331351 85 17694211575553001975
11524674 6 18410008823458820413
11991303 11 18335137600946166894
12202916 173 18041286560810141779
12838863 1 18189620626583923811
13383665 225 18047193227173792940
13383668 254 15984534646340423906
14444916 359 18341055133824912326
14856354 85 16950288411847454560
14866123 147 18339639048494793511
15183329 4 15913314776593593612
15230672 131 18337102364539711346
15927050 60 18341602690426193254
17913733 40 18341336587532216025
21781051 124 18188788192410404762
21795232 338 18337669849608825760
255183 313 18411702118947936959
3383291 50 18413387639855209688
4073 2 18270669970767776400
4403749 210 18336253605401957069
4408954 64 17536045698278957723
5265222 85 18409452517989007716
563151 40 18261386750559657570
58260988 521 18335712636974456001
59755656 520 18341320128874893540
6009941 240 18201428204544302648
6669772 16 18270679745100967414
6691757 9 18339625816037541124
6698420 124 18059858342056289408
6703917 75 18340778056895063684

> <PUBCHEM_SHAPE_MULTIPOLES>
663.06
22.12
6.03
1.78
19.81
12.63
-0.78
-13.04
-12.85
-8.27
2.42
-2.45
-0.49
3.38

> <PUBCHEM_SHAPE_SELFOVERLAP>
1410.057

> <PUBCHEM_SHAPE_VOLUME>
368.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$