123933793
  -OEChem-07212422533D

 69 73  0     0  0  0  0  0  0999 V2000
   -6.0498    3.9665   -0.3120 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.1156   -0.7203   -0.6251 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5270    0.9482    0.4474 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3482    3.1051    2.1845 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7158    0.2083    0.0408 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7184   -1.8326   -0.5379 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9145    0.1449   -0.9437 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0531   -2.9409    0.1453 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4874    0.9454   -0.4177 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1444   -1.3505    0.1200 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4901    2.6919   -0.0033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6653    2.2099    0.6383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6805    3.2487    0.9892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5485    2.4785    1.9826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8142    1.5533    0.0836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0361    2.7078   -1.3370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4346    3.8230    0.7133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7918    3.2791   -1.6278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0051    3.8275   -0.6170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9150    2.2560   -0.3621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7863   -0.4236   -0.4774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7272   -2.7556   -0.1556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3995   -3.3058    0.1841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9454    1.4918   -0.8707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3816   -2.3908   -0.1949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0910   -4.0357    0.2629 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9769   -1.6180   -0.1488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7631   -4.5859    0.6025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1089   -4.9507    0.6419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5037   -1.7120   -0.2432 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7551   -1.4394    0.0295 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5848   -0.3782    0.0486 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7581   -2.7686   -0.2568 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9740   -0.2888    0.1377 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1473   -2.6793   -0.1677 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7674    0.1801    0.5950 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2917    0.4398    0.5363 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9255   -0.2032    0.3168 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3823   -0.5286    0.3561 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8901    1.1131   -0.0351 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3911    0.2896   -1.7225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2078    2.2824    2.8175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0015    3.4174    3.0810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6370    2.2834   -2.1363 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1790    4.2497    1.4996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4361    3.2933   -2.6546 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9585    4.2651   -0.8652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6024   -2.2525   -0.8091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8578    1.9431   -1.2485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1321   -1.4183   -0.5844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1362   -4.3322    0.2989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0087   -5.3096    0.9007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4236   -3.6625    0.4844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3920   -5.9473    0.9679 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9930    0.5289    0.1409 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3326   -3.7488   -0.4486 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3697    0.7051    0.2919 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7445   -3.5828   -0.2618 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0006   -0.8913    0.5365 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0812    0.5026    1.5973 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6351   -2.2379    0.0302 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9773    1.4732    0.6628 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6879   -1.5626    0.2350 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4050    0.1521    0.0782 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4257    1.7051   -0.7857 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9706    1.6629    0.9094 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8286   -0.7157   -1.7162 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3497    0.2112   -2.0528 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9101    0.8814   -2.4853 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2 30  2  0  0  0  0
  3 38  2  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  4 43  1  0  0  0  0
  5 15  2  0  0  0  0
  5 21  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  6 48  1  0  0  0  0
  7 21  2  0  0  0  0
  7 24  1  0  0  0  0
  8 23  1  0  0  0  0
  8 30  1  0  0  0  0
  8 53  1  0  0  0  0
  9 36  1  0  0  0  0
  9 40  1  0  0  0  0
  9 41  1  0  0  0  0
 10 31  1  0  0  0  0
 10 38  1  0  0  0  0
 10 61  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 16  2  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 17  2  0  0  0  0
 14 42  1  0  0  0  0
 15 20  1  0  0  0  0
 16 18  1  0  0  0  0
 16 44  1  0  0  0  0
 17 19  1  0  0  0  0
 17 45  1  0  0  0  0
 18 19  2  0  0  0  0
 18 46  1  0  0  0  0
 19 47  1  0  0  0  0
 20 24  2  0  0  0  0
 22 25  2  0  0  0  0
 22 26  1  0  0  0  0
 23 25  1  0  0  0  0
 23 28  2  0  0  0  0
 24 49  1  0  0  0  0
 25 50  1  0  0  0  0
 26 29  2  0  0  0  0
 26 51  1  0  0  0  0
 27 30  1  0  0  0  0
 27 32  2  0  0  0  0
 27 33  1  0  0  0  0
 28 29  1  0  0  0  0
 28 52  1  0  0  0  0
 29 54  1  0  0  0  0
 31 34  2  0  0  0  0
 31 35  1  0  0  0  0
 32 34  1  0  0  0  0
 32 55  1  0  0  0  0
 33 35  2  0  0  0  0
 33 56  1  0  0  0  0
 34 57  1  0  0  0  0
 35 58  1  0  0  0  0
 36 37  1  0  0  0  0
 36 59  1  0  0  0  0
 36 60  1  0  0  0  0
 37 39  2  3  0  0  0
 37 62  1  0  0  0  0
 38 39  1  0  0  0  0
 39 63  1  0  0  0  0
 40 64  1  0  0  0  0
 40 65  1  0  0  0  0
 40 66  1  0  0  0  0
 41 67  1  0  0  0  0
 41 68  1  0  0  0  0
 41 69  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
123933793

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
60
1 -0.18
10 -0.55
12 -0.05
13 -0.15
14 -0.3
15 0.36
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.57
20 0.18
21 0.72
22 0.1
23 0.12
24 0.16
25 -0.15
26 -0.15
27 0.09
28 -0.15
29 -0.15
3 -0.57
30 0.54
31 0.12
32 -0.15
33 -0.15
34 -0.15
35 -0.15
36 0.41
37 -0.29
38 0.62
39 -0.14
4 0.03
40 0.27
41 0.27
42 0.15
43 0.27
44 0.15
45 0.15
46 0.15
47 0.15
48 0.4
49 0.15
5 -0.62
50 0.15
51 0.15
52 0.15
53 0.37
54 0.15
55 0.15
56 0.15
57 0.15
58 0.15
6 -0.6
61 0.37
62 0.15
63 0.15
7 -0.62
8 -0.55
9 -0.81

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11

> <PUBCHEM_PHARMACOPHORE_FEATURES>
15
1 10 donor
1 2 acceptor
1 3 acceptor
1 4 cation
1 4 donor
1 5 acceptor
1 6 donor
1 8 donor
1 9 cation
4 5 6 7 21 cation
5 4 11 12 13 14 rings
6 11 13 16 17 18 19 rings
6 22 23 25 26 28 29 rings
6 27 31 32 33 34 35 rings
6 5 7 15 20 21 24 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
41

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
994

> <PUBCHEM_CONFORMER_ID>
0763146100000001

> <PUBCHEM_MMFF94_ENERGY>
128.5472

> <PUBCHEM_FEATURE_SELFOVERLAP>
76.215

> <PUBCHEM_SHAPE_FINGERPRINT>
100830 39 18411699889843982210
10290309 65 18046902672540506359
10454371 7 18272373049142496604
1100329 8 18411140251980232863
11973864 220 18261681462921285628
12104220 1 18409724062742328100
13165054 54 17605533506778763154
13294257 49 16877946083649458692
13347071 3 18341328984944515602
13383665 225 18261409841079171366
13947934 56 18413106144812242178
14150022 121 18411701011199633386
14394314 77 18268430136311764297
15264996 142 18115323257463775003
15320467 1 18410009906349748221
15328684 2 17823117005207759488
15406563 228 18115025328879400949
15890870 6 18336540518233947767
17686467 74 18337950207914950160
395649 100 18410011057369523538
4403749 210 18115866304576228077

> <PUBCHEM_SHAPE_MULTIPOLES>
799.02
27.94
6.61
1.16
105.56
2.53
-0.14
-7.8
3.94
-13.88
-0.86
-0.23
-1.03
0.02

> <PUBCHEM_SHAPE_SELFOVERLAP>
1738.228

> <PUBCHEM_SHAPE_VOLUME>
434.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
