104862
  -OEChem-10171914303D

 70 75  0     1  0  0  0  0  0999 V2000
   -2.7504   -1.1097    1.8112 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9451   -2.9607    1.5689 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1231    2.7362    1.6889 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2137    2.8364    0.2401 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1798    2.1229   -0.7580 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3477   -3.2153   -0.4000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8007   -2.1272    0.0602 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0924    0.1658   -0.0618 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3113   -1.1801   -0.8470 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6320    0.4840    0.0692 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2555   -1.2197    0.4792 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8785    0.9583    0.2925 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5181    0.1777   -0.4075 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9496   -2.0853    0.4387 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3254    0.0804    0.2262 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3078   -1.2919    0.3427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0415    1.5493    1.7201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2083    0.9203   -0.4931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3297   -1.9868   -0.3205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6091    0.7044   -1.3340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3934   -1.6449   -1.7000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4406   -0.5440   -1.6138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2657    2.8534    2.0262 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6551   -1.7524    0.2846 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4685   -0.6252    0.1403 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1357    1.8388   -0.1856 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9120    4.0744    1.3488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2918    3.0919    3.5455 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2624   -3.0264    0.3305 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8689   -0.7304    0.0606 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3915    2.0527   -1.6423 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6540   -3.1359    0.2534 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4452   -2.0012    0.1236 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5534    2.3567   -2.2506 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7381    2.5584   -3.7280 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8135    2.5237   -1.4422 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3317   -3.4484    0.1330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8103    1.7551   -0.4539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8567    0.1596    0.6352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9544   -2.7235   -0.4547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1037    1.7406    1.9256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7376    0.7811    2.4460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1871    1.0888   -2.2709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1959    1.5056   -0.8750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7654   -2.6192   -1.3701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9938   -1.7420   -2.7150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1148   -0.7343   -0.7700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0439   -0.4626   -2.5220 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0244    1.9443    0.4390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8534   -2.0079    2.1689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8149   -2.4155    2.3640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9283    4.2452    1.7202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3189    4.9776    1.5323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9749    3.9595    0.2621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3150    3.1818    3.9255 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2054    2.2731    4.0784 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2566    4.0048    3.8062 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6561   -3.9225    0.4328 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4982    0.1458   -0.0328 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5138    1.9529   -2.2816 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0479   -4.1455    0.3026 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8010    2.4085   -4.2742 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0874    3.5748   -3.9356 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4717    1.8472   -4.1211 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4857    1.6776   -1.6190 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3354    3.4323   -1.7659 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6750    2.6365   -0.3674 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0112   -4.0596   -0.7175 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1063   -3.9218    1.0948 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4214   -3.3619    0.0693 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 50  1  0  0  0  0
  2 14  1  0  0  0  0
  2 51  1  0  0  0  0
  3  4  1  0  0  0  0
  3 23  1  0  0  0  0
  4 26  1  0  0  0  0
  5 18  2  0  0  0  0
  6 19  2  0  0  0  0
  7 33  1  0  0  0  0
  7 37  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 18  1  0  0  0  0
  9 13  1  0  0  0  0
  9 19  1  0  0  0  0
  9 21  1  0  0  0  0
 10 15  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 14  1  0  0  0  0
 11 19  1  0  0  0  0
 12 15  1  0  0  0  0
 12 17  1  0  0  0  0
 12 38  1  0  0  0  0
 13 18  1  0  0  0  0
 13 20  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 16  2  0  0  0  0
 16 24  1  0  0  0  0
 17 23  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 20 22  1  0  0  0  0
 20 43  1  0  0  0  0
 20 44  1  0  0  0  0
 21 22  1  0  0  0  0
 21 45  1  0  0  0  0
 21 46  1  0  0  0  0
 22 47  1  0  0  0  0
 22 48  1  0  0  0  0
 23 27  1  0  0  0  0
 23 28  1  0  0  0  0
 24 25  2  0  0  0  0
 24 29  1  0  0  0  0
 25 30  1  0  0  0  0
 26 31  1  0  0  0  0
 26 49  1  0  0  0  0
 27 52  1  0  0  0  0
 27 53  1  0  0  0  0
 27 54  1  0  0  0  0
 28 55  1  0  0  0  0
 28 56  1  0  0  0  0
 28 57  1  0  0  0  0
 29 32  2  0  0  0  0
 29 58  1  0  0  0  0
 30 33  2  0  0  0  0
 30 59  1  0  0  0  0
 31 34  2  0  0  0  0
 31 60  1  0  0  0  0
 32 33  1  0  0  0  0
 32 61  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 35 62  1  0  0  0  0
 35 63  1  0  0  0  0
 35 64  1  0  0  0  0
 36 65  1  0  0  0  0
 36 66  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
M  END
> <PUBCHEM_COMPOUND_CID>
104862

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
37
1 -0.68
10 0.05
11 0.64
12 0.48
13 0.36
14 0.46
15 -0.33
16 -0.18
18 0.57
19 0.57
2 -0.68
21 0.3
23 0.28
25 -0.15
26 0.67
29 -0.15
3 -0.28
30 -0.15
31 -0.29
32 -0.15
33 0.08
34 -0.28
35 0.14
36 0.14
37 0.28
4 -0.28
5 -0.57
50 0.4
51 0.4
58 0.15
59 0.15
6 -0.57
60 0.15
61 0.15
7 -0.36
8 -0.66
9 -0.66

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
15
1 1 acceptor
1 1 donor
1 10 cation
1 2 acceptor
1 2 donor
1 5 acceptor
1 6 acceptor
1 7 acceptor
3 23 27 28 hydrophobe
3 34 35 36 hydrophobe
5 10 15 16 24 25 rings
5 9 13 20 21 22 rings
6 24 25 29 30 32 33 rings
6 8 11 12 14 15 16 rings
6 8 9 11 13 18 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
37

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
5

> <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>
0001999E00000007

> <PUBCHEM_MMFF94_ENERGY>
119.4061

> <PUBCHEM_FEATURE_SELFOVERLAP>
76.432

> <PUBCHEM_SHAPE_FINGERPRINT>
10258939 38 16664323192667750073
10930396 42 17981286142273162098
1100329 8 18128818530319205673
11093857 51 17900532690257212453
11115154 58 18129931275209977913
11513181 2 17483679996585064222
11578080 2 14636028658941242908
11763715 3 17917436367669726048
12160290 23 17627824953094878105
12166972 35 18335697200677384334
12788726 201 17915482543902463121
131258 43 18202015309256653358
133893 2 17751954421982363652
140371 6 18339089172733057450
14068700 675 18268700637298094562
14114206 34 17912961471035306225
15082195 135 17898560141270555423
15439362 3 17894916269352057364
15444296 8 13734254494441379109
15775530 1 16255619486928617352
15968369 26 17905581635141493193
18365409 1 17767966428902239237
18681886 176 18129644375057569971
20642791 13 18126565622604190162
20775438 99 17551191454177793759
2132832 1 18337955584955632464
22393880 68 17912641599408951311
23536364 44 18125748873989607252
23559900 14 18336536196531730619
27425 322 15864628517631582653
3004659 81 18336255765184742935
3493558 16 18187088377245596092
376196 1 16446161394030609508
46194498 28 17894623755971623447
463206 1 18272641385672610383
469060 322 17754175285162192992
484989 97 18261113011067291419
513532 50 17202480177112065680
57527295 17 18200314463014550701
57527452 28 15913030011755947807
57527585 103 17827112578043281555
6376802 137 17988635242894291810
6669772 16 17841702217334385384
7471813 234 18201711847371650226

> <PUBCHEM_SHAPE_MULTIPOLES>
705.41
11.73
5.02
2.38
2.91
0.94
0.25
-7.59
7.89
-4.51
-1.35
-0.54
3.23
-3.34

> <PUBCHEM_SHAPE_SELFOVERLAP>
1546.419

> <PUBCHEM_SHAPE_VOLUME>
379.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$