9895216
  -OEChem-05112403043D

100103  0     1  0  0  0  0  0999 V2000
   -2.5897   -4.0948    0.8520 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.7663    1.3887    1.9340 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3291   -2.3531   -0.3610 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8951   -1.7835    1.8965 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8735    3.7337    2.3417 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2016   -2.9088    1.6137 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.3478   -5.3687    1.5279 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2225   -4.0673   -0.5629 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3195    2.7407    0.2887 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7214   -1.2591   -0.6299 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.3918    1.6055   -0.4880 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8270    0.1439   -0.7543 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3300    0.0021   -1.0408 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1308    0.5540    0.1881 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6897    0.4311   -0.0248 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1357    1.3728   -0.3361 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1357    2.1172    0.7636 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6629    1.9798    0.5990 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0082   -1.0680   -0.3253 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8403   -0.3399   -1.8164 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7376   -1.4462   -1.3849 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4733    0.3860   -1.4768 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2519   -1.5887   -1.5571 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4530    0.8210    1.2734 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6822    2.5673   -1.6723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0132    2.6161   -0.3463 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.5169   -1.3520   -0.4346 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1650    1.3650   -1.1685 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9582    0.5292    1.2131 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2655   -0.9154    0.8253 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4005    2.3702    0.2812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1830    3.1256   -1.7822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1293    3.6586    0.6644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5206    3.3948    1.2154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6927    2.3743    0.5491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1173    1.1200   -0.2078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2835   -0.0949    0.1784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3272   -2.5767    0.0523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0750   -1.2311   -2.0221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2457   -1.2547   -0.8122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8122   -2.7059    0.1338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3519   -3.9888    0.8124 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6166   -0.4527    0.1478 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5665    0.6097   -1.9209 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8821   -0.0952    1.0420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3027    0.8450    0.6138 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8793    3.1665    0.9503 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1298    2.2398    1.5562 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0152    2.7194   -0.1246 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6508   -1.6557    0.5337 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1748   -0.0773   -2.8261 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7110   -1.4268   -1.7859 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2408   -1.7583   -2.3105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2219   -0.3342   -1.1241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8779    0.8168   -2.3941 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5768   -1.0603   -2.4603 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5002   -2.6476   -1.7040 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3263    1.8883    1.4893 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0238    0.2791    2.1264 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3305    2.1903   -2.6352 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7593    2.6865   -1.8291 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3220    3.5819   -1.4781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5083    3.3889    0.2471 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9410   -0.8546   -1.3136 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6625   -2.4301   -0.5799 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6157    1.2073   -2.0996 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0477    2.4189   -0.8958 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2231    1.2277   -1.4074 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3894    0.7492    2.1974 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4383    1.2092    0.5005 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3429   -1.0388    0.6692 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2262    1.7911    2.6903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0038    1.7448   -0.3872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2809    1.7802    1.1998 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5596   -3.2514   -0.6532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4166    2.9620   -2.5248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3377    4.2118   -1.7487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1007    2.7202   -2.2292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2355    4.3207   -0.2024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5574    4.2031    1.4246 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4008   -1.5128    2.6817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9753    2.6164   -0.6588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8329    2.2376    1.6273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3127    3.2237    0.2419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0385    1.3264   -1.2815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1762    0.9925    0.0393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2146    0.0766    0.0146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4444   -0.3263    1.2384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7519   -3.3984   -0.5367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7881   -2.5843    1.0470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5493   -0.4400   -2.6104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2455   -2.1968   -2.5075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0083   -1.0094   -1.9331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5288   -2.2097   -1.2684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5500   -0.4571   -1.4955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7168   -1.1728    0.1722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3862   -1.8555    0.6764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3717   -2.6935   -0.8672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7111   -4.0330    1.8458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7246   -4.8684    0.2771 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  7  2  0  0  0  0
  1  8  2  0  0  0  0
  1 42  1  0  0  0  0
  2 17  1  0  0  0  0
  2 72  1  0  0  0  0
  3 21  1  0  0  0  0
  3 75  1  0  0  0  0
  4 30  1  0  0  0  0
  4 81  1  0  0  0  0
  5 34  2  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
  9 82  1  0  0  0  0
 10 37  1  0  0  0  0
 10 38  1  0  0  0  0
 10 39  1  0  0  0  0
 10 40  1  0  0  0  0
 11 12  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 11 25  1  0  0  0  0
 12 13  1  0  0  0  0
 12 20  1  0  0  0  0
 12 43  1  0  0  0  0
 13 14  1  0  0  0  0
 13 21  1  0  0  0  0
 13 44  1  0  0  0  0
 14 15  1  0  0  0  0
 14 18  1  0  0  0  0
 14 45  1  0  0  0  0
 15 19  1  0  0  0  0
 15 24  1  0  0  0  0
 15 28  1  0  0  0  0
 16 22  1  0  0  0  0
 16 26  1  0  0  0  0
 16 46  1  0  0  0  0
 17 18  1  0  0  0  0
 17 47  1  0  0  0  0
 18 48  1  0  0  0  0
 18 49  1  0  0  0  0
 19 23  1  0  0  0  0
 19 27  1  0  0  0  0
 19 50  1  0  0  0  0
 20 22  1  0  0  0  0
 20 51  1  0  0  0  0
 20 52  1  0  0  0  0
 21 23  1  0  0  0  0
 21 53  1  0  0  0  0
 22 54  1  0  0  0  0
 22 55  1  0  0  0  0
 23 56  1  0  0  0  0
 23 57  1  0  0  0  0
 24 29  1  0  0  0  0
 24 58  1  0  0  0  0
 24 59  1  0  0  0  0
 25 60  1  0  0  0  0
 25 61  1  0  0  0  0
 25 62  1  0  0  0  0
 26 31  1  0  0  0  0
 26 32  1  0  0  0  0
 26 63  1  0  0  0  0
 27 30  1  0  0  0  0
 27 64  1  0  0  0  0
 27 65  1  0  0  0  0
 28 66  1  0  0  0  0
 28 67  1  0  0  0  0
 28 68  1  0  0  0  0
 29 30  1  0  0  0  0
 29 69  1  0  0  0  0
 29 70  1  0  0  0  0
 30 71  1  0  0  0  0
 31 33  1  0  0  0  0
 31 73  1  0  0  0  0
 31 74  1  0  0  0  0
 32 76  1  0  0  0  0
 32 77  1  0  0  0  0
 32 78  1  0  0  0  0
 33 34  1  0  0  0  0
 33 79  1  0  0  0  0
 33 80  1  0  0  0  0
 35 36  1  0  0  0  0
 35 83  1  0  0  0  0
 35 84  1  0  0  0  0
 36 37  1  0  0  0  0
 36 85  1  0  0  0  0
 36 86  1  0  0  0  0
 37 87  1  0  0  0  0
 37 88  1  0  0  0  0
 38 41  1  0  0  0  0
 38 89  1  0  0  0  0
 38 90  1  0  0  0  0
 39 91  1  0  0  0  0
 39 92  1  0  0  0  0
 39 93  1  0  0  0  0
 40 94  1  0  0  0  0
 40 95  1  0  0  0  0
 40 96  1  0  0  0  0
 41 42  1  0  0  0  0
 41 97  1  0  0  0  0
 41 98  1  0  0  0  0
 42 99  1  0  0  0  0
 42100  1  0  0  0  0
M  CHG  2   6  -1  10   1
M  END
> <PUBCHEM_COMPOUND_CID>
9895216

> <PUBCHEM_CONFORMER_RMSD>
1.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
112
38
97
68
39
78
102
76
60
149
37
22
8
62
96
58
31
152
44
148
47
143
123
74
106
88
161
151
115
10
82
136
5
99
55
77
9
160
156
95
80
141
81
59
86
162
119
121
14
109
51
41
126
63
131
135
12
105
98
11
107
66
46
15
110
146
16
84
73
93
145
158
120
91
114
122
26
43
6
90
45
108
34
125
155
154
67
20
150
28
100
21
94
133
140
69
124
101
113
23
36
159
64
25
40
103
75
61
56
92
139
111
142
65
24
153
104
118
138
79
52
32
1
128
57
18
48
13
33
163
3
147
87
30
134
50
132
130
144
157
27
19
85
137
129
35
83
116
117
127
89
53
42
71
70
7
29
54
49
72
4
17

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 1.34
10 -1.01
17 0.28
2 -0.68
21 0.28
3 -0.68
30 0.28
33 0.06
34 0.57
35 0.3
37 0.5
38 0.5
39 0.5
4 -0.68
40 0.5
42 0.11
5 -0.57
6 -0.82
7 -0.82
72 0.4
75 0.4
8 -0.82
81 0.4
82 0.37
9 -0.73

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
15.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
18
1 10 cation
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 32 hydrophobe
1 4 acceptor
1 4 donor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 8 acceptor
1 9 donor
4 1 6 7 8 anion
5 11 12 16 20 22 rings
6 11 12 13 14 17 18 rings
6 13 14 15 19 21 23 rings
6 15 19 24 27 29 30 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
42

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
7

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
4

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0096FD3000000002

> <PUBCHEM_MMFF94_ENERGY>
150.9097

> <PUBCHEM_FEATURE_SELFOVERLAP>
91.506

> <PUBCHEM_SHAPE_FINGERPRINT>
10100884 174 18409728478301342515
10391435 84 18342170047443041901
11135609 12 18263358243284474980
12128747 34 18273219685970327799
12202916 173 18272932752665574087
12218070 45 18409735041116917725
12857493 111 18342738554599133656
13347071 3 18340770429096358243
13383665 225 18262820540034881068
13383668 254 15337683112545300256
13811026 1 18413951684887848823
14279260 333 18411413991251891175
14461889 52 18131067109049154404
14659021 117 18412547600930809633
14747282 305 17460302258360917834
15064986 96 17059776595074123134
15351339 4 18336537249801051315
15781502 593 18342730776702933074
15911013 46 18410291427853615914
16112460 7 18335136449964087515
17627616 140 18191302681726296907
18608769 82 18131345293532959229
19304152 47 11455900183082604229
19611394 137 18202281433150466281
21223535 225 18410287043130668959
21781051 124 17703519822503653772
3383291 50 18335424603973737307
4073 2 18342460326596125136
4625314 4 18410009901449133045
6376802 137 17846508049863269433

> <PUBCHEM_SHAPE_MULTIPOLES>
817.14
24.26
5.67
1.76
6.39
3.65
-0.01
7.36
-3.87
-10.92
-2.34
0.4
-0.2
-0.9

> <PUBCHEM_SHAPE_SELFOVERLAP>
1663.557

> <PUBCHEM_SHAPE_VOLUME>
479.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$