60196439
  -OEChem-04242418213D

 40 41  0     0  0  0  0  0  0999 V2000
   -1.3619    2.1203   -0.9210 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.3401   -2.9732    0.2104 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6988   -3.8063   -0.9282 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1448   -3.5946    1.5122 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0003    2.1267   -0.0208 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4818   -0.9115   -1.8053 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5712   -1.7775    0.3693 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0553    0.0619   -0.3414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1418    1.7910    0.3212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9750   -0.8973   -0.6848 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6735   -0.3009    0.4973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8689    1.4421   -0.4192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2851   -0.4536    0.0680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9120    2.3066   -0.0881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3284    0.4109    0.3993 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0761   -2.0836   -0.1979 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5071   -1.1505    0.6772 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6924    0.9825    1.0434 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7730   -0.7688   -0.2225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2575    2.7150    0.6759 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9097    1.3303    0.1495 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8104    1.7981    0.8695 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8910    0.0467   -0.3964 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0891    1.5853   -0.7674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4486   -1.5266    0.1296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9901   -1.6644    1.3015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7703    3.3836   -0.1456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2814   -0.0032    0.7175 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5701   -2.2873   -1.1402 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9495   -0.9761    1.5955 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8432    1.3644    1.6052 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7969   -1.7688   -0.6479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2319    2.2477    0.4972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2230    3.6255    0.0679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1922    2.9945    1.7321 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8190    2.7973    1.2964 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7114   -0.3801   -0.9633 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8690    2.3530   -0.8043 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8010    1.3725   -1.8025 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5236    0.7119   -0.2694 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  2  0  0  0  0
  2  7  1  0  0  0  0
  2 16  1  0  0  0  0
  5 21  1  0  0  0  0
  5 24  1  0  0  0  0
  6 10  2  0  0  0  0
  7 10  1  0  0  0  0
  7 26  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 14  2  0  0  0  0
  9 15  1  0  0  0  0
  9 20  1  0  0  0  0
 11 17  1  0  0  0  0
 11 18  2  0  0  0  0
 11 19  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  2  0  0  0  0
 13 25  1  0  0  0  0
 14 27  1  0  0  0  0
 15 28  1  0  0  0  0
 16 17  2  0  0  0  0
 16 29  1  0  0  0  0
 17 30  1  0  0  0  0
 18 22  1  0  0  0  0
 18 31  1  0  0  0  0
 19 23  2  0  0  0  0
 19 32  1  0  0  0  0
 20 33  1  0  0  0  0
 20 34  1  0  0  0  0
 20 35  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 22 36  1  0  0  0  0
 23 37  1  0  0  0  0
 24 38  1  0  0  0  0
 24 39  1  0  0  0  0
 24 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60196439

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
134
110
6
66
93
49
73
127
142
101
69
62
104
75
77
61
113
29
138
116
95
129
82
91
143
96
98
38
35
128
28
70
39
136
112
139
121
63
89
8
34
122
5
123
84
124
114
24
109
65
36
76
52
137
33
48
44
87
68
97
60
80
59
27
55
53
111
64
37
140
78
23
126
51
74
92
118
100
130
88
25
79
71
45
108
13
103
57
106
119
86
72
3
40
105
41
58
107
30
85
9
94
22
131
135
31
99
117
11
56
54
47
26
141
115
132
120
10
83
67
81
12
4
102
42
32
15
125
90
50
133
20
16
144
46
14
7
21
43
19
17
2
18

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
34
1 -0.18
10 0.72
11 0.03
12 0.18
13 -0.15
14 -0.15
15 -0.15
16 -0.17
17 -0.18
18 -0.15
19 -0.15
2 1.45
20 0.14
21 0.08
22 -0.15
23 -0.15
24 0.28
25 0.15
26 0.42
27 0.15
28 0.15
29 0.15
3 -0.65
30 0.15
31 0.15
32 0.15
36 0.15
37 0.15
4 -0.65
5 -0.36
6 -0.57
7 -0.79
8 0.09
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 donor
6 11 18 19 21 22 23 rings
6 8 9 12 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
5

> <PUBCHEM_CONFORMER_ID>
0396865700000001

> <PUBCHEM_MMFF94_ENERGY>
69.0828

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.541

> <PUBCHEM_SHAPE_FINGERPRINT>
10493431 412 18408603673457964837
11720765 8 17488183669959555670
12166972 35 12031779279784850641
12390115 104 18342184375084111083
12760667 363 9799696999546113029
12788726 201 18047174530300497243
13402501 40 18412545418459662472
13885169 86 18335991946934922980
13944108 23 17837775529992622857
14251757 5 18340771554388255072
14251764 75 18409451383853780456
14257110 125 18410009935802524597
14341114 328 17822006502014945281
1454969 45 18342731941340689951
14790565 3 18410577283850598817
14840074 17 17603309284153935356
14849402 71 18118685413904023042
15183329 4 16702028560451827056
15198563 99 17984692583830438519
15575132 122 18113331986040155605
16126227 98 18339084894644885392
18608769 82 18267869556736737251
18785283 64 18120931715911707650
21033648 29 18342731953286647352
21365058 113 17194333569166062271
21756936 100 18340761641403028918
23227448 37 18342172306268350335
23559900 14 17762333618580769431
23845131 108 18260266313935864843
2637199 183 18410572851454600306
270888 7 18411136922236126193
3411729 13 18197782099000223817
3610482 184 18115598187711971620
444735 79 18116448097252556931
469060 322 15936960972069992171
5252454 2 18339066134105884408
59755656 520 18259981596163483898
633830 44 18342449297209786767
6442390 28 18335423447904678947
6700243 42 17405188434822682686
7288768 16 18186518821453476083
7808743 9 18409726304910480514

> <PUBCHEM_SHAPE_MULTIPOLES>
471.17
14.83
3.88
1.06
7.46
2.96
0.07
-15.79
-0.34
-1.11
-0.3
0.05
0.22
-0.51

> <PUBCHEM_SHAPE_SELFOVERLAP>
975.688

> <PUBCHEM_SHAPE_VOLUME>
270.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$