35715282
  -OEChem-04242420423D

 59 62  0     1  0  0  0  0  0999 V2000
   -1.8404    1.8862    0.3307 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.2488   -0.4274    0.7130 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8443    2.3335    0.5090 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8251    1.5525    0.3320 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8041   -2.3885   -0.2520 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8117   -2.9272    0.7372 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4447    0.6672    0.6526 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3723    0.2017   -2.0046 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1541    0.1200    0.4748 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7457    1.2643   -0.1722 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0444   -1.1684    0.0069 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1524   -0.1463    0.2401 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5339    1.6554    0.7046 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8530   -0.7330    0.8895 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3992    1.1977   -1.6792 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7184   -1.1334   -1.5050 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8880    2.2601    0.0531 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4963   -2.5767    0.4074 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1121    1.1298    0.5531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9692    0.2982   -0.3700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2499    0.2773    0.3682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8792   -0.6974    0.1045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5460   -0.0298    0.1908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2669   -0.6502    0.2858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4477    1.3448    0.2109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6039    2.2756    0.0971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3502   -0.2449    0.0225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9437    0.5037   -1.8931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0235   -2.0709    0.2936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4461   -3.7737   -0.3014 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8304    1.7243    1.7593 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1672    2.6445    0.4092 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0458   -1.4513    0.7628 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1361   -0.7778    1.9499 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2996    0.9678   -2.2638 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0488    2.1778   -2.0246 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8819   -1.8090   -1.7212 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5738   -1.5057   -2.0839 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4860    0.4907   -1.5944 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5950    3.2716   -0.2489 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7783    1.9815   -0.5224 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1825    2.2958    1.1082 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7011   -3.3103    0.2347 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7701   -2.6205    1.4678 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3749   -2.8911   -0.1674 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4304   -0.8509    0.4686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8452   -1.5689   -0.5594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1216   -1.0589    1.1127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5484    3.0690    0.8492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6459    2.7457   -0.8908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1421    0.4497   -0.2807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4347   -0.3504    1.1103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5475   -1.2190   -0.4371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6615    1.2765   -2.1905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1909   -0.4224   -2.4231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9634    0.8347   -2.2504 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5502   -3.8515   -0.7446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1559   -4.3233   -0.9263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4159   -4.1912    0.7092 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  1 25  1  0  0  0  0
  2 12  2  0  0  0  0
  3 19  2  0  0  0  0
  4 20  1  0  0  0  0
  4 26  1  0  0  0  0
  5 29  1  0  0  0  0
  5 30  1  0  0  0  0
  6 29  2  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 19  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 39  1  0  0  0  0
  9 19  1  0  0  0  0
  9 21  1  0  0  0  0
  9 46  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 15  1  0  0  0  0
 10 17  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 11 16  1  0  0  0  0
 11 18  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 20 22  1  0  0  0  0
 20 27  1  0  0  0  0
 20 28  1  0  0  0  0
 21 24  2  0  0  0  0
 22 23  1  0  0  0  0
 22 47  1  0  0  0  0
 22 48  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 24 29  1  0  0  0  0
 25 26  1  0  0  0  0
 26 49  1  0  0  0  0
 26 50  1  0  0  0  0
 27 51  1  0  0  0  0
 27 52  1  0  0  0  0
 27 53  1  0  0  0  0
 28 54  1  0  0  0  0
 28 55  1  0  0  0  0
 28 56  1  0  0  0  0
 30 57  1  0  0  0  0
 30 58  1  0  0  0  0
 30 59  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
35715282

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.08
10 0.06
11 0.06
12 0.45
13 0.3
14 0.3
15 0.27
16 0.27
19 0.69
2 -0.57
20 0.28
21 0.1
22 0.18
23 -0.18
24 -0.09
25 -0.14
26 0.46
29 0.81
3 -0.57
30 0.28
39 0.36
4 -0.56
46 0.37
5 -0.43
6 -0.57
7 -0.66
8 -0.9
9 -0.49

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 6 acceptor
1 8 cation
1 8 donor
1 9 donor
3 20 27 28 hydrophobe
5 1 21 23 24 25 rings
6 4 20 22 23 25 26 rings
6 7 10 11 12 13 14 rings
6 8 10 11 12 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
4

> <PUBCHEM_CONFORMER_ID>
0220F8D200000002

> <PUBCHEM_MMFF94_ENERGY>
94.1177

> <PUBCHEM_FEATURE_SELFOVERLAP>
62.669

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 16988569030439582058
10835480 77 18339356482802169936
10906281 52 18129680646182257705
11991303 11 17822571707481051899
12236239 1 17749107815688279617
12516196 113 17132112441988050520
12788726 201 17774728567125267160
13402501 40 18342739598133001399
13533116 47 18272930501247602866
13617811 41 18334852831935807293
14790565 3 18339366258173843153
15131766 46 16010454576017945868
15183329 4 18412545405564016417
17349148 13 17704079481973951369
17844677 252 18342179955589936497
17857418 61 18343580724496640545
18608769 82 18337675334282335675
19319366 153 17821721728398116578
19958102 18 18334570214312562597
20511986 3 18114170978268524560
20715895 44 18264208010963895356
21279426 13 18268711610981675509
21521239 73 17988910190164348815
21781051 124 18042139785954183091
21859007 373 17605256415967018996
23522609 53 18128563542485391905
23559900 14 18198615717344558473
24771750 20 17682131211175957381
249057 3 18334576846111345358
27425 322 17458911547395908626
3004659 81 18335140856768799122
3178227 256 18339374032670804049
3298306 158 18342739564084837423
335352 9 18411700976977214094
3383291 50 18412541024903655387
338550 245 18334298694975377558
340366 18 18114184189398367773
34797466 226 17775012318651162140
350125 39 18411419540386014969
3680242 22 18339367335946909962
4073 2 18187930633238446530
59755656 215 18411979123317178175
6138700 20 18340768118155877331

> <PUBCHEM_SHAPE_MULTIPOLES>
576.95
16.89
3.07
1.16
8.17
2.13
-0.66
-4.13
-2.34
-0.57
0.27
-0.55
-0.09
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
1224.504

> <PUBCHEM_SHAPE_VOLUME>
325.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$