9960850
  -OEChem-04162406223D

 75 79  0     0  0  0  0  0  0999 V2000
   -8.0620   -1.4124    0.6556 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.7998   -4.5488   -0.4303 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7201    2.0100    0.9311 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5699   -1.9816    2.5064 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3153   -1.2467   -0.3077 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8294   -2.5855   -2.4897 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0148   -3.9072   -0.2931 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1234   -2.2347   -1.8320 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4448   -0.4560    0.2061 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5671    0.8603    0.3678 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0165   -0.3097    0.2026 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4455    2.8739    0.1809 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4266    1.8125    0.6966 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0143    3.5913   -1.0508 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8058    2.4065    0.9729 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3944    4.1823   -0.7717 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3642    3.1261   -0.2509 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0901    2.2459   -0.1386 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4548    1.6380    1.1105 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1076    1.0355    0.8011 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7917   -0.2284    0.4103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2156    0.6539    0.4512 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7574   -1.2730    0.2165 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1199   -2.1197    1.2660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9305    0.4442   -0.0479 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3386   -1.4388   -1.0418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1388    0.4777    0.0770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7048    1.7607   -0.2637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5540   -0.0806   -0.0023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2844    1.7150   -0.3379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6657    2.7732   -0.4545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9814   -1.7176    0.5446 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2791   -2.4478   -1.2502 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0603   -3.1285    1.0575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4912    0.1555    0.2368 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6399   -3.2925   -0.2005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0221    2.4656   -0.2973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4262    1.1763    0.0429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2917    4.1745   -0.8206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0479   -2.6030   -0.6694 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3774   -2.7167    2.7703 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0219   -1.8499   -2.7537 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3040    3.6247    0.9708 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0780    1.3663    1.6327 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5204    0.9991   -0.0344 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0863    2.8891   -1.8913 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3354    4.3933   -1.3642 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4953    1.6113    1.2782 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7390    3.1108    1.8113 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3031    4.9894   -0.0344 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7951    4.6307   -1.6878 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5667    2.3948   -1.0431 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3210    3.5964    0.0021 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2036    1.4830   -0.9188 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4239    3.0136   -0.5533 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0809    0.8476    1.5351 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3566    2.4019    1.8925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8610    1.8022    0.6118 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0623   -0.7865   -1.8679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6272    2.5367   -0.5880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0497   -1.9203    1.0820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7530   -1.9528    1.2721 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3372   -3.7824    1.8814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7773    3.2351   -0.4405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4900    0.9766    0.1557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6435    4.8712   -0.0523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7453    4.4471   -1.7793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2101    4.3047   -0.9162 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6135   -2.5301    2.0098 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5993   -3.7875    2.8178 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9874   -2.3985    3.7410 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3693   -2.1095   -3.7574 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8196   -0.7744   -2.7213 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8081   -2.1024   -2.0356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0580   -4.5115   -1.0647 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 35  1  0  0  0  0
  2 36  1  0  0  0  0
  3 20  1  0  0  0  0
  3 22  1  0  0  0  0
  4 24  1  0  0  0  0
  4 41  1  0  0  0  0
  5 29  2  0  0  0  0
  6 33  1  0  0  0  0
  6 42  1  0  0  0  0
  7 40  1  0  0  0  0
  7 75  1  0  0  0  0
  8 40  2  0  0  0  0
  9 21  1  0  0  0  0
  9 22  2  0  0  0  0
 10 22  1  0  0  0  0
 10 29  1  0  0  0  0
 10 58  1  0  0  0  0
 11 25  1  0  0  0  0
 11 27  1  0  0  0  0
 11 32  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 18  1  0  0  0  0
 12 43  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
 14 16  1  0  0  0  0
 14 46  1  0  0  0  0
 14 47  1  0  0  0  0
 15 17  1  0  0  0  0
 15 48  1  0  0  0  0
 15 49  1  0  0  0  0
 16 17  1  0  0  0  0
 16 50  1  0  0  0  0
 16 51  1  0  0  0  0
 17 52  1  0  0  0  0
 17 53  1  0  0  0  0
 18 19  1  0  0  0  0
 18 54  1  0  0  0  0
 18 55  1  0  0  0  0
 19 20  1  0  0  0  0
 19 56  1  0  0  0  0
 19 57  1  0  0  0  0
 20 21  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 26  2  0  0  0  0
 24 34  2  0  0  0  0
 25 29  1  0  0  0  0
 25 30  2  0  0  0  0
 26 33  1  0  0  0  0
 26 59  1  0  0  0  0
 27 28  1  0  0  0  0
 27 35  2  0  0  0  0
 28 30  1  0  0  0  0
 28 31  2  0  0  0  0
 30 60  1  0  0  0  0
 31 37  1  0  0  0  0
 31 39  1  0  0  0  0
 32 40  1  0  0  0  0
 32 61  1  0  0  0  0
 32 62  1  0  0  0  0
 33 36  2  0  0  0  0
 34 36  1  0  0  0  0
 34 63  1  0  0  0  0
 35 38  1  0  0  0  0
 37 38  2  0  0  0  0
 37 64  1  0  0  0  0
 38 65  1  0  0  0  0
 39 66  1  0  0  0  0
 39 67  1  0  0  0  0
 39 68  1  0  0  0  0
 41 69  1  0  0  0  0
 41 70  1  0  0  0  0
 41 71  1  0  0  0  0
 42 72  1  0  0  0  0
 42 73  1  0  0  0  0
 42 74  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9960850

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
35
74
70
102
46
112
23
118
124
53
60
103
78
81
48
85
38
97
40
26
105
41
120
66
76
114
59
125
58
37
45
86
122
79
16
39
56
98
67
116
123
71
42
90
92
108
31
13
54
89
43
32
119
33
115
96
95
111
62
15
106
87
72
14
109
80
99
113
82
73
6
28
110
75
52
30
11
104
63
18
121
65
47
91
51
94
50
29
55
57
100
8
83
25
20
64
84
117
7
69
34
101
24
77
93
10
19
88
68
27
17
5
44
21
107
4
3
49
12
36
22
61
9
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
41
1 -0.18
10 -0.49
11 0.05
19 0.18
2 -0.18
20 -0.14
21 0.17
22 0.44
23 0.05
24 0.08
25 -0.24
26 -0.15
27 -0.15
29 0.71
3 -0.08
30 -0.15
31 -0.14
32 0.32
33 0.08
34 -0.15
35 0.18
36 0.18
37 -0.15
38 -0.15
39 0.14
4 -0.36
40 0.66
41 0.28
42 0.28
5 -0.57
58 0.37
59 0.15
6 -0.36
60 0.15
63 0.15
64 0.15
65 0.15
7 -0.65
75 0.5
8 -0.57
9 -0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
12.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
13
1 10 donor
1 11 cation
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 8 acceptor
3 7 8 40 anion
5 11 25 27 28 30 rings
5 3 9 20 21 22 rings
6 12 13 14 15 16 17 rings
6 23 24 26 33 34 36 rings
6 27 28 31 35 37 38 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
42

> <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>
3

> <PUBCHEM_CONFORMER_ID>
0097FD9200000001

> <PUBCHEM_MMFF94_ENERGY>
109.727

> <PUBCHEM_FEATURE_SELFOVERLAP>
66.126

> <PUBCHEM_SHAPE_FINGERPRINT>
10050765 1 18410853270138270791
11093857 5 17604447300010643555
11135926 11 18339630244054215652
12522641 33 18410577327649143276
12539765 74 18336833108539002604
13782708 43 18201993340578269415
14068700 686 17908694374219173809
14118638 360 18341043116801602783
15183329 4 18191305979981326201
15347591 1 18410854365381402535
15439362 3 18408605877509462576
19315958 150 18408042901591415929
23559900 14 18201430346957516955
24771293 8 18114460167001796300
335507 130 18337112392707683205
3411729 13 18408882949986400456
4073 2 18260267486197607955
5109719 28 18262810673836443424
5265222 85 18412546518519916591
9831232 110 18199187291639971271
99344 41 18336545010411543188

> <PUBCHEM_SHAPE_MULTIPOLES>
827.64
27.45
5.94
1.63
22.77
0.44
-0.1
-16.64
-5.26
-9.11
-1.11
-2.73
1.49
1.39

> <PUBCHEM_SHAPE_SELFOVERLAP>
1762.11

> <PUBCHEM_SHAPE_VOLUME>
467.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$