197050
  -OEChem-05191315233D

 32 33  0     0  0  0  0  0  0999 V2000
    0.0035    0.1105   -0.5067 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0162   -1.1332    0.2098 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2047    0.1689   -1.3314 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2033    0.1695   -1.3374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4522    0.1110   -0.5161 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4608    0.1111   -0.5114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0353   -1.1212   -0.2200 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0311    1.2895   -0.0508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0359    1.2889   -0.0493 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0317   -1.1205   -0.2220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2019   -1.1756    0.5426 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1960    1.2355    0.7146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2026    1.2344    0.7134 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1966   -1.1744    0.5435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7855    0.0021    1.0093 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7786    0.0036    1.0118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2212   -0.6322   -2.0852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2074    1.1050   -1.9067 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2089    1.1050   -1.9134 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2220   -0.6356   -2.0868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6041   -2.0487   -0.5870 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5846    2.2543   -0.2745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5910    2.2555   -0.2708 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -2.0460   -0.5901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6626   -1.1176    0.9676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2157   -1.9133   -0.4028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6577   -2.1347    0.7704 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6491    2.1526    1.0796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6570    2.1512    1.0772 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6521   -2.1334    0.7726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6942   -0.0401    1.6026 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6859   -0.0385    1.6073 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2 25  1  0  0  0  0
  2 26  1  0  0  0  0
  3  5  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4  6  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5  7  2  0  0  0  0
  5  9  1  0  0  0  0
  6  8  2  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 21  1  0  0  0  0
  8 12  1  0  0  0  0
  8 22  1  0  0  0  0
  9 13  2  0  0  0  0
  9 23  1  0  0  0  0
 10 14  2  0  0  0  0
 10 24  1  0  0  0  0
 11 15  2  0  0  0  0
 11 27  1  0  0  0  0
 12 16  2  0  0  0  0
 12 28  1  0  0  0  0
 13 15  1  0  0  0  0
 13 29  1  0  0  0  0
 14 16  1  0  0  0  0
 14 30  1  0  0  0  0
 15 31  1  0  0  0  0
 16 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
197050

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
9
10
4
5
7
6
8
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.54
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
2 -0.72
21 0.15
22 0.15
23 0.15
24 0.15
25 0.36
26 0.36
27 0.15
28 0.15
29 0.15
3 0.41
30 0.15
31 0.15
32 0.15
4 0.41
5 -0.14
6 -0.14
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 donor
6 5 7 9 11 13 15 rings
6 6 8 10 12 14 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
1

> <PUBCHEM_CONFORMER_ID>
000301BA00000001

> <PUBCHEM_MMFF94_ENERGY>
46.8724

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10014705 185 14620507930869667193
10354089 29 18273214214361359984
10498660 4 13039188082766740643
11132069 177 18113900459595202079
11543360 7 8790878584039436718
12107183 9 17834677089055399442
12363563 72 15647055953788187461
12596602 18 18260265265472825128
12644460 14 17095817619501273844
12670546 177 9583519815027495520
12670546 56 18412538812715253407
12707595 3 14851608794985544900
12892183 10 18411138038927304804
13675066 3 18410293579626917684
1420 369 16805323296888036075
14251718 22 11241979182753407394
14252887 29 17530960276953614472
14341114 176 18411423899308484256
14528608 73 10087630516549264730
15188451 53 17967810604676456211
15239154 128 16128657461354751313
17862501 102 18040715891850637051
17870717 6 11746932066979088225
1798214 20 12324238369298902520
1813 80 16588311561658972510
18186145 218 18412825763790967676
18222031 100 16587745356125608735
18915474 69 11386374741893955328
19050596 39 18411138051854404805
193927 3 15647059235143175232
19784866 34 14979958059955402391
19862831 5 9943809984250933839
200 152 12107783008296201134
20325693 3 8718829791149088417
20432913 95 17313103042371969800
204376 136 16559032688145350967
20645477 56 16988843886539587717
20671657 53 13695593256179108183
20871999 31 9151170952608013733
21065199 12 18411136917925009760
21637258 2 14707473765031083368
22646028 1 15791730806151587021
22646028 28 15646771188834872604
22854114 59 18334576845251443885
231179 274 15626223511493150606
23402539 116 18341606045269657919
23402655 69 10087644818795543834
23403322 49 13406793337557631489
23503953 91 18409166623184506729
23557571 272 13973397027931262917
23559900 14 18129401335758197750
26918003 58 18335134280467013065
2838139 119 14402959518577022227
3004659 81 8646502816652105320
3060560 45 9727632817756509264
312423 11 15502385495218380286
32948 21 8069759476368520231
351380 3 15719395027118853305
4028521 119 12607409871013375267
42 15 18260267438625718110
4259306 186 13840257083340360048
465052 167 15285370513025558715
4990 188 9439406834934088140
5104073 3 18410292510174773795
5924683 9 18271521013731335063
90127 26 17846226543903551340
960060 61 8358261445019651440

> <PUBCHEM_SHAPE_MULTIPOLES>
319.31
11.44
1.43
1.13
0.07
0.04
0.14
0.37
-4.81
0
-0.2
0
0.06
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
674.159

> <PUBCHEM_SHAPE_VOLUME>
179.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$